TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    1.0201   -3.6145    0.0000 C   0  0
    1.6307   -2.2444    0.0000 S   0  0
    3.1225   -2.0885    0.0000 O   0  0
    2.5118   -3.4583    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 N   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -2.8444    3.9150    0.0000 C   0  0  2  0  0  0
   -2.3400    5.3223    0.0000 C   0  0
   -3.3105    6.4661    0.0000 C   0  0  1  0  0  0
   -4.7863    6.1975    0.0000 C   0  0  2  0  0  0
   -5.2915    4.7851    0.0000 O   0  0
   -4.3210    3.6414    0.0000 C   0  0
   -5.7572    7.3418    0.0000 C   0  0
   -7.2335    7.0756    0.0000 C   0  0
   -8.2022    8.2209    0.0000 C   0  0
   -7.6947    9.6324    0.0000 C   0  0
   -6.2185    9.8987    0.0000 C   0  0
   -5.2498    8.7534    0.0000 C   0  0
   -5.7110   11.3102    0.0000 F   0  0
   -7.7410    5.6641    0.0000 F   0  0
   -2.8053    7.8784    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  5  1  0
 13  9  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  6
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 20 26  1  0
 15 27  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22569

> <plate>
PLATE 001

> <well>
A2

> <supplier_cmpd_name>
Omarigliptin

> <ctcr_id>
10895

> <supplier_cmpd_id>
T2316

> <smiles>
CS(=O)(=O)n1cc2CN(Cc2n1)[C@@H]1C[C@@H]([C@H](OC1)c1c(ccc(c1)F)F)N

> <pd_targets>
{DPP4,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Voltage-gated ion channel","Serine protease","Potassium channels","Serine protease SC clan","Voltage-gated potassium channel","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Peptidases and proteinases","Voltage-gated ion channels","SC: Serine (S) Peptidases","Potassium channels","S9: Prolyl oligopeptidase","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Metabolism of proteins","Muscle contraction","Peptide hormone metabolism","Cardiac conduction","Incretin synthesis",secretion,"and inactivation","Phase 3 - rapid repolarisation",Synthesis,"and inact
ivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{OMARIGLIPTIN,1226781-44-7,1226781447,MK-3102,MK3102,UNII-CVP59Q4JE1,UNIICVP59Q4JE1,CVP59Q4JE1,"Omarigliptin (USAN:INN)","Omarigliptin (MK-3102)","Omarigliptin (MK3102)",Tube112,SCHEMBL827590,AMBZ0104
,GTPL8402,"Omarigliptin (JAN/USAN/INN)",C17H20F2N4O3S,CHEMBL2105762,DTXSID70153678,EX-A395,EXA395,CH,T2316,Omarigliptin}

> <pdid>
PD050130

> <targets>
{DPP-4,Dipeptidyl Peptidase}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46209133}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    3.3874   -4.6783    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 S   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22570

> <plate>
PLATE 001

> <well>
A3

> <supplier_cmpd_name>
PX-12

> <ctcr_id>
8307

> <supplier_cmpd_id>
T2283

> <smiles>
CCC(C)SSc1[nH]ccn1

> <pd_targets>
{TXNRD1,REP,TXN}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","Leishmania infection","Transcriptional Regulati
on by TP53","SARS-CoV-2 Infection","Cell recruitment (pro-inflammatory response)","TP53 Regulates Metabolic Genes","SARS-CoV-2 Genome Replication and Transcription","Purinergic signaling in leishmania
sis infection","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{CNR1,TXN}

> <broad_moa>
{"thioredoxin inhibitor"}

> <synonyms>
{X1,PX-12,PX12,141400-58-0,141400580,2-(sec-butyldisulfanyl)-1h-imidazole,2(secbutyldisulfanyl)1himidazole,"PX 12",2-(butan-2-yldisulfanyl)-1H-imidazole,2(butan2yldisulfanyl)1Himidazole,IV-2,IV2,2-((1
-methylpropyl)dithio)-1H-imidazole,2((1methylpropyl)dithio)1Himidazole,"1-Methylpropyl-2-imidazolyl disulfide","1Methylpropyl2imidazolyl disulfide",2-((1-Methylpropyl)dithio)-1H-imidazole,2((1Methylpr
opyl)dithio)1Himidazole,CHEMBL406050,1H-Imidaz,1HImidaz,T2283,2954,M5324}

> <pdid>
PD003683

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{219104}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -6.4856   -5.2687    0.0000 F   0  0
   -5.1778   -7.5134    0.0000 F   0  0
   -6.4795   -6.7685    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5940    6.0054    0.0000 C   0  0
    3.8947    5.2583    0.0000 F   0  0
    2.5911    7.5054    0.0000 F   0  0
    3.8915    6.7581    0.0000 F   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  2 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22571

> <plate>
PLATE 001

> <well>
A4

> <supplier_cmpd_name>
Enasidenib

> <ctcr_id>
11315

> <supplier_cmpd_id>
T2346

> <smiles>
CC(C)(CNc1nc(nc(n1)Nc1cc(ncc1)C(F)(F)F)c1nc(ccc1)C(F)(F)F)O

> <pd_targets>
{IDH2,IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Metabolism of vitamins and cofactors","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of cofactors","Citric 
acid cycle (TCA cycle)","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{Enasidenib,1446502-11-9,1446502119,AG-221,AG221,"CC-90007 Free Base","CC90007 Free Base",IDHIFA,"AG-221 (Enasidenib)","AG221 (Enasidenib)","Enasidenib (AG-221)","Enasidenib (AG221)",UNII-3T1SS4E7AG,U
NII3T1SS4E7AG,"AG 221",CC-90007,CC90007,3T1SS4E7AG,"1446502-11-9 (free base)","1446502119 (free base)","Enasidenib (INN)",enasidenibum,AG-221(Enasidenib),AG221(Enasidenib),"AG-221; Ena","AG221; Ena",T
2346}

> <pdid>
PD012421

> <targets>
{IDH2,Isocitrate Dehydrogenase (IDH)}

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

> <pubchem_cids>
{89683805}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22572

> <plate>
PLATE 001

> <well>
A5

> <supplier_cmpd_name>
GW 9662

> <ctcr_id>
4491

> <supplier_cmpd_id>
T2260

> <smiles>
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2

> <pd_targets>
{LMNA,MAPT,MAPK1,TP53,CYP2C9,PPARG,CYP3A4,FTL,TSHR,CYP2C19,FFP,KMT2A,MEN1,THPO,PKM,CHRM1,CYP2D6,PMP22,NFKB1,CYP1A2,PYK,MTOR}

> <pathway_gtopdb>
{"Other nuclear protein","Other cytosolic protein",Enzyme,"Transcription factor","Unclassified protein","Membrane receptor","Epigenetic regulator",Kinase,"Cytochrome P450","Nuclear receptor","Family A
 G protein-coupled receptor",Transferase,Reader,"Protein Kinase","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Peptide receptor (family A GPCR)",Bromodo
main,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","CMGC protein kinase group","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family
 3A","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Atypical protein kinase group","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Nucle
ar hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4","Cytochrome P450 2C19","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Atypical protein kinase PIKK family
","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 
family: drug metabolising subset","1C. Peroxisome proliferator-activated receptors","CYP3 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP1 family",Atypical,"Mitoge
n-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System","Immune System",Metabolism,"Gene expression (Transcription)","Vesicle-mediated transport",Disease,Hemostasis,"Signal Transduction","Developmental Biology",Mitotic,"Tran
smission across Chemical Synapses","Innate Immune System","Cell Cycle Checkpoints","Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","Membrane Trafficking","Infectious d
isease","Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Signaling by GPCR","Nervous system development","Cytokine Signaling in Immune system","M Phase","Neurotransmitt
er receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis 
of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Leishmania infection","Platelet Aggregation (Plug Formation)","Glucose metabolism","GPCR ligand binding","EGR2 and 
SOX10-mediated initiation of Schwann cell myelination","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) 
Cascade","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Bi
ogenesis","Leishmania parasite growth and survival",Glycolysis,"Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Transcriptional Regulation by TP53","Mitotic Anaphase","Post NMD
A receptor activation events","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response",Xenobiotics,"MECP2 regulates transcription factors","Biosynthesis of maresins","Anti-i
nflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Interleukin-1 signaling","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Activation of
 AMPK downstream of NMDARs","MAP kinase activation","Stabilization of p53","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic 
acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","Initiation of 
Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs ar
e inactivated"}

> <broad_targets>
{NCOA2,PPARG,RXRA}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{GW9662,22978-25-2,22978252,2-Chloro-5-nitro-N-phenylbenzamide,2Chloro5nitroNphenylbenzamide,"GW 9662",2-Chloro-5-nitrobenzanilide,2Chloro5nitrobenzanilide,GW-9662,UNII-UM18UZV2YD,UNIIUM18UZV2YD,MFCD0
1215270,UM18UZV2YD,"benzamide, 2-chloro-5-nitro-N-phenyl-","benzamide, 2chloro5nitroNphenyl",MLS001056751,CHEBI:79993,2-Chloro-5-nitro-N-phenyl-benzamide,2-Chlor,2Chlor,T2260,S2915}

> <pdid>
PD002723

> <targets>
{PPAR}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{644213}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1271   -4.3729    0.0000 C   0  0
   -6.5954   -4.6799    0.0000 C   0  0
   -7.5954   -3.5619    0.0000 C   0  0
   -7.1272   -2.1369    0.0000 C   0  0
   -5.6590   -1.8298    0.0000 C   0  0
   -9.0636   -3.8690    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 N   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20  6  1  0
  4 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22573

> <plate>
PLATE 001

> <well>
A6

> <supplier_cmpd_name>
RPI-1

> <ctcr_id>
11398

> <supplier_cmpd_id>
T2282

> <smiles>
COc1c(cc2c(c1)/C(=C/c1ccc(cc1)O)/C(=O)N2)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PI,RPI-1,RPI1,269730-03-2,269730032,"1,3-Dihydro-3-((4-hydroxyphenyl)methylene)-5,6-dimethoxy-2H-indol-2-one","1,3Dihydro3((4hydroxyphenyl)methylene)5,6dimethoxy2Hindol2one","(3Z)-3-((4-hydroxyphenyl
)methylidene)-5,6-dimethoxy-1H-indol-2-one","(3Z)3((4hydroxyphenyl)methylidene)5,6dimethoxy1Hindol2one",SCHEMBL4100999,AOB5026,BCP08977,EX-A2374,EXA2374,ZINC5958728,MFCD03852474,">=98 (HPL",T2282}

> <pdid>
PD039786

> <targets>
{Met,RET,CTND1,DCDB2,PLC¦Ã}

> <classes>
{Apoptosis,Metabolism,Others,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{1749978}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    6.9717   -1.1963    0.0000 C   0  0
    5.5480   -1.6688    0.0000 C   0  0
    4.4274   -0.6717    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    6.2484   -4.2507    0.0000 O   0  0
    5.4984   -5.5497    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7897    3.0040    0.0000 C   0  0
   -9.0901    3.7518    0.0000 O   0  0
   -7.7876    1.5040    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.9100   -6.2354    0.0000 C   0  0
    1.4585   -5.8783    0.0000 C   0  0
    1.0401   -4.4378    0.0000 Cl  0  0
    0.4205   -6.9612    0.0000 C   0  0
    0.8394   -8.4015    0.0000 C   0  0
    2.2962   -8.7590    0.0000 C   0  0
    3.3341   -7.6761    0.0000 C   0  0
    4.7915   -8.0311    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 14 26  1  0
 26 27  1  0
 26 28  2  0
 28 11  1  0
  7 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 29  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22574

> <plate>
PLATE 001

> <well>
A7

> <supplier_cmpd_name>
GW 4064

> <ctcr_id>
80

> <supplier_cmpd_id>
T2233

> <smiles>
CC(C)c1onc(c1COc2ccc(C=Cc3cccc(c3)C(O)=O)c(Cl)c2)c4c(Cl)cccc4Cl

> <pd_targets>
{NR1H4,THRB,FTL,KMT2A,MEN1,RECQL,RORC,BLM}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein","Epigenetic regulator",Enzyme,"Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subfamily 1 group H"
,"Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group H member 4","Nuclear hormone receptor subfamily 1 group A mem
ber 2","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors","1A. Thyroid hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Vesicle-mediated transport","Gene expression (Transcription)","DNA Repair","Metabolism of lipids","Post-translational protein modification","Membrane Trafficking"
,"RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Metabolism of steroids",SUMOylation,"trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Homology Directed Repair
","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HR
R) or Single Strand Annealing (SSA)","Synthesis of bile acids and bile salts","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Reco
mbination (HRR)","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{NR1H4}

> <broad_moa>
{"FXR agonist"}

> <synonyms>
{CHEMBL3188521,DTXSID20182175,HMS3269G21,HMS3651P11,HMS3749M19,VA12026,NCGC00167739-03,NCGC0016773903,AK688546,SY240026,DB-018043,DB018043,FT-0669086,FT0669086,FT-0772923,FT0772923,Q27164846,T2233,S27
82,"GW 4064",GW4064}

> <pdid>
PD010576

> <targets>
{FXR}

> <classes>
{Others}

> <pubchem_cids>
{44483281}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22575

> <plate>
PLATE 001

> <well>
A8

> <supplier_cmpd_name>
Betamethasone

> <ctcr_id>
2180

> <supplier_cmpd_id>
T1652

> <smiles>
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <pd_targets>
{PLA2G5,CYP3A4,PGR,NR1I2,NR3C1,NR3C2,FABP1,AR,PLA2G1B,TSHR,PTGS2,NR0B1,ANXA1,NOS2,ABCB11,HIF1A,GAA,RORC,DUSP6}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Auxiliary transport protein","Membrane receptor","Ion channel",Hydrolase,"Cytochrome P450","Nuclear receptor","Fatty acid binding protein family","Family A G protein-co
upled receptor",Oxidoreductase,"Other ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear 
hormone receptor subfamily 0",Annexin,"Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Glycohormone receptor","Nuclear hormone
 receptor subfamily 0 group B","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily
 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 0 group B member 1",Transporter
,"Primary active transporter",Phosphatase,"ATP-binding cassette","Protein Phosphatase","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Serine/threonine/tyrosine protein phosphatase","
Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Glycerophospholipid turnover","Cytochrome P450","Nuclear hormone receptors","Fatty acid-binding proteins","G protein-coupled receptors","Eicosanoid turnover
","L-Arginine turnover","Phospholipase A<sub>2</sub>","CYP3 family","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","Glycoprotein hormone receptors",Cyclooxygenase,"0B. DAX-like re
ceptors","Nitric oxide synthases","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","3.2.1.- Glycosidases","ABCB subfamily","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Gene expression (Transcription)",Disease,"Signal Transduction","Metabolism of lipids","Post-translational protein modification","RNA Polymerase II Transcription",
"Infectious disease","Signaling by GPCR","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Generic Transcription Pathway","Regulation of lipid metaboli
sm by PPARalpha","Leishmania infection","GPCR ligand binding","Infection with Mycobacterium tuberculosis","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOyla
te target proteins","FOXO-mediated transcription","PPARA activates gene expression","Transcriptional regulation by RUNX2","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","
Nuclear Receptor transcription pathway","Class A/1 (Rhodopsin-like receptors)","Response of Mtb to phagocytosis","Acyl chain remodelling of PC","Biosynthesis of maresins","SUMOylation of intracellular
 receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates bone development","Anti-inflammatory response favouring Leishmania parasite infection","Bi
osynthesis of DPAn-3 SPMs","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","ADORA2B mediated 
anti-inflammatory cytokines production","Formyl peptide receptors bind formyl peptides and many other ligands","Inhibition of nitric oxide production","Cellular responses to external stimuli","Immune 
System","Cellular responses to stress","Diseases of metabolism","Innate Immune System","Metabolism of steroids","Cellular response to hypoxia","Diseases of carbohydrate metabolism","Toll-like Receptor
 Cascades","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage diseases","Transcriptional regulation by RUNX3","Toll Like 
Receptor 5 (TLR5) Cascade","Synthesis of bile acids and bile salts","Glycogen storage disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma mem
brane","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANXA1,NOS2,NR0B1,NR3C1,NR3C2}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{betamethasone,378-44-9,378449,Betadexamethasone,Flubenisolone,Betamethazone,Rinderon,Visubeta,Betacorlan,Betacortril,Betamamallet,Betametasone,Betapredol,Betasolon,Betnelan,Betsolan,Celestene,Methazo
n,Becort,Bedifos,Cidoten,beta-Methasone,betaMethasone,Desacort-,Desacort,Prestw-362,Betamethasone}

> <pdid>
PD002388

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9782}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
   -3.2259   -8.8591    0.0000 C   0  0
   -1.7581   -9.1683    0.0000 O   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 10  1  0
 20 13  1  0
  8 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22576

> <plate>
PLATE 001

> <well>
A9

> <supplier_cmpd_name>
BIIB-021

> <ctcr_id>
3524

> <supplier_cmpd_id>
T2286

> <smiles>
COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,HSP90B1,CARM1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein","Epigenetic regulator",Writer,"Protein methyltransferase","Protein arginine methyltransferase"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Heat shock proteins","L-Arginine turnover","2.1.1.- Protein arginine N-methyltransferases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System","Gene expression (Transcription)",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Cytokine Signaling in Immune system","RNA Polymeras
e II Transcription","Mitotic G2-G2/M phases","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Signaling by Interleukins","Generi
c Transcription Pathway","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by TP53","Centrosome maturation","The role of GTSE1 in G2/M progression after G2 che
ckpoint","TP53 Regulates Transcription of Cell Cycle Genes","Loss of proteins required for interphase microtubule organization from the centrosome","TP53 Regulates Transcription of Genes Involved in G
2 Cell Cycle Arrest","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{BIIB021,848695-25-0,848695250,"6-chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine","6chloro9((4methoxy3,5dimethylpyridin2yl)methyl)9Hpurin2amine",BIIB-021,CNF2024,"BIIB 021",UNI
I-851B9FQ7Q0,UNII851B9FQ7Q0,CNF-2024,"6-Chloro-9-((4-Methoxy-3,5-Dimethylpyridin-2-Yl)methyl)-9h-Purin-2-Amine","6Chloro9((4Methoxy3,5Dimethylpyridin2Yl)methyl)9hPurin2Amine",CHEMBL467399,CHEBI:90687,
8,T2286,S1175}

> <pdid>
PD011103

> <targets>
{HSP,HSP (e.g. HSP90),Autophagy}

> <classes>
{Cytoskeletal Signaling,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16736529}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    8.1957   -0.1733    0.0000 F   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7883   -8.3192    0.0000 C   0  0
    0.2883   -8.3139    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    0.2973   -5.7159    0.0000 C   0  0
   -0.4662   -9.6104    0.0000 F   0  0
    4.0428   -7.0280    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 23 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22577

> <plate>
PLATE 001

> <well>
A10

> <supplier_cmpd_name>
LXR623

> <ctcr_id>
11692

> <supplier_cmpd_id>
T1783

> <smiles>
n1n(c(c2cccc(c12)C(F)(F)F)c1ccc(cc1)F)Cc1c(cc(cc1)F)Cl

> <pd_targets>
{NR1H2,NR1H3,NR1I2,NR3C1,AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfam
ily 1 group I","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor 
subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","FOXO-mediated transcription","Transcriptional regulation by RUNX2","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and ne
uronal genes","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{AR,NR1H2,NR1H3,NR1I2,NR3C1}

> <broad_moa>
{"LXR agonist"}

> <synonyms>
{875787-07-8,875787078,LXR-623,LXR623,WAY-252623,WAY252623,LX-623,LX623,UNII-4W82FEU838,UNII4W82FEU838,"LXR 623","WAY 252623",4W82FEU838,MFCD16495812,"LXR-623 (WAY-252623)","LXR623 (WAY252623)",C21H12
ClF5N2,CHEMBL456237,"JMC517161 Compound 12",SCHEMBL1407261,BDBM26066,AOB1088,HMS3748G05,BCP0365,T1783}

> <pdid>
PD012923

> <targets>
{LXR¦Á,LXR¦Â}

> <classes>
{Others}

> <pubchem_cids>
{16734800}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 66 65  0  0  1  0            999 V2000
    1.7373    1.0031    0.0000 C   0  0
    2.6054    1.4996    0.0000 C   0  0
    2.6110    2.9995    0.0000 C   0  0
    3.9026    0.7446    0.0000 C   0  0  1  0  0  0
    5.2053    1.4898    0.0000 C   0  0
    5.2109    2.9898    0.0000 O   0  5
    6.5018    0.7354    0.0000 O   0  0
    3.8990   -0.7562    0.0000 N   0  0
    5.1972   -1.5092    0.0000 C   0  0
    6.4990   -0.7623    0.0000 C   0  0
    7.7972   -1.5154    0.0000 C   0  0
    9.0990   -0.7685    0.0000 C   0  0
   10.3965   -1.5212    0.0000 C   0  0
    5.1937   -3.0092    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  5
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.8776   -3.5887    0.0000 O   0  0
   12.8828   -2.0887    0.0000 C   0  0
   11.5854   -1.3342    0.0000 O   0  0
   10.2828   -2.0797    0.0000 C   0  0
    8.9862   -1.3256    0.0000 C   0  0
   14.1854   -1.3433    0.0000 C   0  0  2  0  0  0
   14.1889   -0.3433    0.0000 C   0  0
   15.4828   -2.0978    0.0000 C   0  0
   16.7854   -1.3523    0.0000 C   0  0  2  0  0  0
   16.7937    0.1485    0.0000 N   0  0
   15.4986    0.9069    0.0000 C   0  0
   15.5069    2.4077    0.0000 C   0  0
   14.2118    3.1661    0.0000 C   0  0
   14.2201    4.6669    0.0000 C   0  0
   15.5235    5.4093    0.0000 O   0  5
   12.9257    5.4249    0.0000 O   0  0
   14.1952    0.1645    0.0000 O   0  0
   18.0805   -2.1107    0.0000 C   0  0
   18.0722   -3.6115    0.0000 C   0  0
   19.3655   -4.3714    0.0000 C   0  0
   19.3541   -5.8713    0.0000 C   0  0
   18.0494   -6.6115    0.0000 C   0  0
   18.0380   -8.1122    0.0000 C   0  0
   19.3301   -8.8742    0.0000 C   0  0
   19.3163  -10.3741    0.0000 C   0  0
   18.0104  -11.1121    0.0000 C   0  0
   16.7183  -10.3502    0.0000 C   0  0
   16.7321   -8.8503    0.0000 C   0  0
   16.7561   -5.8516    0.0000 C   0  0
   16.7675   -4.3516    0.0000 C   0  0
   31.9767   -1.3570    0.0000 Na  0  3
   29.4767   -1.3570    0.0000 Na  0  3
   26.9767   -1.3570    0.0000 Na  0  3
   24.4767   -1.3570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 26  1  0
 19 31  1  0
 31 32  2  3
 32 16  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  6
 38 40  1  0
 41 40  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 43 49  2  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  2  3
 60 55  1  0
 54 61  1  0
 61 62  2  3
 62 51  1  0
M  CHG  6   6  -1  30  -1  47  -1  63   1  64   1  65   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22578

> <plate>
PLATE 001

> <well>
A11

> <supplier_cmpd_name>
LCZ696

> <ctcr_id>
10897

> <supplier_cmpd_id>
T2318

> <smiles>
CC(C)[C@@H](C([O-])=O)N(C(CCCC)=O)CC1=CC=C(C2=CC=CC=C2C3=NN=N[N-]3)C=C1.O=C(OCC)[C@H](C)C[C@H](NC(CCC([O-])=O)=O)CC4=CC=C(C5=CC=CC=C5)C=C4.[Na+].[Na+].[Na+].O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LCZ696 (Valsarta + sacubitril)",LCZ-696A,LCZ696A,BCP10630,Q6457467,T2318,LCZ696}

> <pdid>

> <targets>
{RAAS}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{24755604}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22579

> <plate>
PLATE 001

> <well>
B2

> <supplier_cmpd_name>
Benzyl alcohol

> <ctcr_id>
10898

> <supplier_cmpd_id>
T0732

> <smiles>
OCC1=CC=CC=C1

> <pd_targets>
{TSHR,CYP142,ADRA2A,ADRA2B,ADRA2C,PNMT,LOXL2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor",Enzyme,Transferase,Oxidoreductase,"Small molecule receptor (family A GPCR)","Monoa
mine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors",Enzymes,"Catecholamine turnover","1.4.3.13 Lysyl oxidases"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production",Metabolism,"Extracellular matrix organization","Metabolism of amino acids and derivatives","Collagen formation","Metabolism of amine-derived hormones","Assembly of collagen fibri
ls and other multimeric structures","Catecholamine biosynthesis","Crosslinking of collagen fibrils"}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{"Sunmorl BK 20","benzyl alcohol",phenylmethanol,benzenemethanol,100-51-6,100516,phenylcarbinol,"Benzoyl alcohol",benzylalcohol,Benzenecarbinol,Hydroxytoluene,"Phenylmethyl alcohol",alpha-Toluenol,alp
haToluenol,(Hydroxymethyl)benzene,Phenolcarbinol,"Benzal alc",T4846,T0732,Benzylamine,"Benzyl alcohol"}

> <pdid>
PD001116

> <targets>
{ALDH}

> <classes>
{Metabolism}

> <pubchem_cids>
{244}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22580

> <plate>
PLATE 001

> <well>
B3

> <supplier_cmpd_name>
Thiodiglycol

> <ctcr_id>
1502

> <supplier_cmpd_id>
T0329

> <smiles>
OCCSCCO

> <pd_targets>
{TDP1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

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

> <broad_targets>
{}

> <broad_moa>
{}

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

> <pdid>
PD000998

> <targets>
{}

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

> <pubchem_cids>
{5447}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
   15.6028   -2.9751    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   16.8982   -0.7232    0.0000 O   0  0
   14.2989   -0.7273    0.0000 O   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4029   -2.9841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22581

> <plate>
PLATE 001

> <well>
B4

> <supplier_cmpd_name>
Retinyl acetate

> <ctcr_id>
1864

> <supplier_cmpd_id>
T0685

> <smiles>
CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C

> <pd_targets>
{MAPT,ALDH1A1,FTL,CYP3A4,HPGD,HSD17B10,SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Unclassified protein",Transporter,Oxidoreductase,Protease,"Cytochrome P450","Electrochemical transporter","Cysteine protease","Cytochrome P450 family 3","SLC superfa
mily of solute carriers","Cysteine protease CA clan","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","CYP3 family","Prostaglandin synthases","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Vesicle-mediated transport","Transmission across Chemical Synapses","Biological oxidations","Membrane Trafficking","Metabolism of lipids","Metabolism of amino acids and 
derivatives","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Branched-chain amino acid catabolism","Metabolism of steroids","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Bi
osynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Recycling of bile acids and
 salts","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"9-cis Retinol Acetate","9cis Retinol Acetate","Retinol acetate","Retinol acetate;Vitamin A acetate",29584-22-3,29584223,"13-cis-Retinyl acetate","13cisRetinyl acetate","9-cis-Retinol acetate;9-cis-V
itamin A acetate","9cisRetinol acetate;9cisVitamin A acetate",34356-31-5,34356315,Spectrum_001302,Spectrum001302,Spectrum-001302,"Spectrum 001302",Spectrum2_000501,Spectrum2000501,Spectrum2-000501,"Sp
ectrum2 000501",Spectrum3_001187,Spectrum3001187,Spectrum3-001187,"Spectrum3 001187",Spectrum4_000770,Spectrum4000770,Spectrum4-000770,"Spectrum4 000770",SCHEMBL21,T0685,S4083,"Retinyl acetate","Vitam
in A Acetate"}

> <pdid>
PD001096

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5057}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
   15.0356    1.3354    0.0000 C   0  0
   14.7321   -0.1336    0.0000 C   0  0
   15.8528   -1.1306    0.0000 C   0  0
   13.3077   -0.6064    0.0000 O   0  0
   13.0040   -2.0761    0.0000 C   0  0
   14.1247   -3.0731    0.0000 O   0  0
   11.5796   -2.5489    0.0000 C   0  0
   11.2759   -4.0187    0.0000 C   0  0
    9.8515   -4.4915    0.0000 C   0  0
    9.5478   -5.9613    0.0000 C   0  0
    8.1234   -6.4341    0.0000 C   0  0
    7.0011   -5.4376    0.0000 C   0  0
    5.5792   -5.9096    0.0000 C   0  0  1  0  0  0
    4.3516   -5.0476    0.0000 C   0  0  1  0  0  0
    4.3275   -3.5478    0.0000 O   0  0
    3.1525   -5.9487    0.0000 C   0  0
    3.6389   -7.3677    0.0000 C   0  0  1  0  0  0
    2.7842   -8.6004    0.0000 O   0  0
    5.1256   -7.3260    0.0000 C   0  0  2  0  0  0
    6.0248   -8.5277    0.0000 C   0  0
    5.4345   -9.9076    0.0000 C   0  0
    6.3337  -11.1092    0.0000 C   0  0  1  0  0  0
    7.8231  -10.9310    0.0000 O   0  0
    5.7435  -12.4891    0.0000 C   0  0
    6.6426  -13.6908    0.0000 C   0  0
    6.0524  -15.0707    0.0000 C   0  0
    6.9493  -16.2730    0.0000 C   0  0
    6.3566  -17.6509    0.0000 C   0  0
    4.8669  -17.8266    0.0000 C   0  0
    3.9700  -16.6243    0.0000 C   0  0
    4.5627  -15.2463    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 13  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22582

> <plate>
PLATE 001

> <well>
B5

> <supplier_cmpd_name>
Latanoprost

> <ctcr_id>
1091

> <supplier_cmpd_id>
T2528

> <smiles>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc2ccccc2

> <pd_targets>
{PTGFR,MAPT,MAPK1,KMT2A,MEN1,KDM4E,ABCB11,PTGER1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Epigenetic regulator",Transporter,"Family A G protein-coupled receptor",Kinase,Reader,Eraser,"Primary active transporter","Small molecule recepto
r (family A GPCR)","Protein Kinase",Bromodomain,"Lysine demethylase","ATP-binding cassette","Lipid-like ligand receptor (family A GPCR)","CMGC protein kinase group","Jumonji domain-containing","ABCB s
ubfamily","Prostanoid receptor","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","ATP-binding cassette transporter family","Prostanoid receptors","CMGC: Containing CD
K",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Immune System",Metabolism,"Signaling by GPCR","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","GPCR ligand binding","Neu
rotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynapt
ic events","Toll Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Eicosanoid ligand-binding receptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma me
mbrane","Synthesis of bile acids and bile salts","Prostanoid ligand receptors","Activation of AMPK downstream of NMDARs","MAP kinase activation","Synthesis of bile acids and bile salts via 7alpha-hydr
oxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGFR}

> <broad_moa>
{"prostanoid receptor agonist"}

> <synonyms>
{130209-82-4,130209824,"130209 82 4",Xalatan,PhXA41,PHXA-41,PHXA41,"PHXA 41","PhXA 41",XA41,UNII-6Z5B6HVF6O,UNII6Z5B6HVF6O,"UNII 6Z5B6HVF6O","Latanoprost, ethanol solution",6Z5B6HVF6O,CHEBI:6384,MFCD0
0216074,XA-41,"XA 41",T-2345,T2345,"T 2345",Catioprost,SMR000466354,"Xalatan (TN)","latanoprost (isopropyl ester)",latanoprostum,T2528,SAM001246671,Latanoprost,CPD000466354}

> <pdid>
PD002939

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5311221}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 35  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  0
   11.6999    0.7500    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 S   0  0
   16.8999    0.7500    0.0000 S   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    2.2500    0.0000 O   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0
   25.9998    0.0000    0.0000 N   0  0
   27.2998    0.7500    0.0000 C   0  0
   27.2998    2.2500    0.0000 O   0  0
   28.5998    0.0000    0.0000 C   0  0
   28.5998   -1.5000    0.0000 O   0  0
   29.8998    0.7500    0.0000 C   0  0
   29.8998    2.2500    0.0000 C   0  0
   31.1987    1.5002    0.0000 C   0  0
   31.1998    0.0000    0.0000 C   0  0
   32.4990    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22583

> <plate>
PLATE 001

> <well>
B6

> <supplier_cmpd_name>
D-Pantethine

> <ctcr_id>
247

> <supplier_cmpd_id>
T0978

> <smiles>
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"coenzyme A precursor"}

> <synonyms>
{138148-35-3,138148353,"D-Pantethine;LBF disulfide","DPantethine;LBF disulfide","Pantosin (TN)","Bis(N-pantothenylamidoethyl) disulfide","Bis(Npantothenylamidoethyl) disulfide",SR-05000002047,SR050000
02047,NCGC00181028-01,NCGC0018102801,"D-pantethine anhydrous","Dpantethine anhydrous","Pantethine (JP17)",ACMC-20mx7k,ACMC20mx7k,"D-Pantethine hydrate syrup","DPantethine hydrate syrup",DSSTox_CID_268
15,DSSToxCID26815,DSSTox-CID-26815,"DSSTox CID 26815",DSSTox_RID_8,DSSToxRID8,DSSTox-RID-8,"DSSTox RID 8",T0978,1505920,D-Pantethine,PANTETHINE}

> <pdid>
PD000265

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{4677}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 O   0  0
    1.3000    0.7500    0.0000 P   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    3.9000    0.7500    0.0000 P   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1989    1.5002    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22584

> <plate>
PLATE 001

> <well>
B7

> <supplier_cmpd_name>
Etidronate

> <ctcr_id>
10900

> <supplier_cmpd_id>
T0308

> <smiles>
CC(O)(P(=O)(O)O)P(=O)(O)O

> <pd_targets>
{LMNA,PTPRS,ATP6V1A,SLC25A4,SLC25A5,SLC25A6}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Unclassified protein",Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase","Receptor tyrosine-protein phosphatase"}

> <pathway_chembl>
{Receptors,Transporters,"Catalytic receptors","F-type and V-type ATPases","SLC superfamily of solute carriers","Receptor tyrosine phosphatase (RTP) family","V-type ATPase","SLC25 family of mitochondri
al transporters","Mitochondrial nucleotide transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Disease,Mitotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","M Phase","Signaling by NTRKs","Signaling by Insulin receptor","HIV Infection","Mitoti
c Metaphase and Anaphase","Signaling by NTRK3 (TRKC)","Insulin receptor recycling","Host Interactions of HIV factors","Mitotic Anaphase","Interactions of Vpr with host cellular proteins","Nuclear Enve
lope (NE) Reassembly","Vpr-mediated induction of apoptosis by mitochondrial outer membrane permeabilization","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ATP6V1A,PTPRS}

> <broad_moa>
{"bone resorption inhibitor"}

> <synonyms>
{"Etidronic acid",2809-21-4,2809214,etidronate,HEDP,"1-Hydroxyethylidene-1,1-diphosphonic acid","1Hydroxyethylidene1,1diphosphonic acid",EHDP,Etidronsaeure,"Acetodiphosphonic acid","Hydroxyethanedipho
sphonic acid",Didronel,"Turpinal SL","Oxyethylidenediphosphonic acid","Dequest 2015",Dequest,T0308,Etidronate}

> <pdid>
PD009821

> <targets>
{HAP,"PTPase S","V-type proton ATPase catalytic subunit"}

> <classes>
{Microbiology&Virology,Others}

> <pubchem_cids>
{3305}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22585

> <plate>
PLATE 001

> <well>
B8

> <supplier_cmpd_name>
Beta-Tetralone

> <ctcr_id>
11693

> <supplier_cmpd_id>
T0660

> <smiles>
O=C1CCc2ccccc2C1

> <pd_targets>
{CYP2A6,CYP2A5}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2A","Cytochrome P450 2A6","Cytochrome P450 2A5"}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ETATETRALON,2-Tetralone,2Tetralone,beta-Tetralone,betaTetralone,530-93-8,530938,"3,4-Dihydro-1H-naphthalen-2-one","3,4Dihydro1Hnaphthalen2one","1,2,3,4-Tetrahydro-2-naphthalenone","1,2,3,4Tetrahydro2
naphthalenone","3,4-dihydronaphthalen-2(1H)-one","3,4dihydronaphthalen2(1H)one","1,2,3,4-Tetrahydronaphthalen-2-one","1,2,3,4Tetrahydronaphthalen2one","2(1H)-Naphthalenone, 3,4-dihydro-","2(1H)Naphtha
lenone, 3,4dihydro",.beta.-Tetralone,.beta.Tetralone,3,4-Dihy,4Dihy,T0660,Beta-Tetralone}

> <pdid>
PD055457

> <targets>
{CYP2A}

> <classes>
{Metabolism}

> <pubchem_cids>
{68266}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 12  0  0  0  0            999 V2000
    8.8933   -2.6293    0.0000 H   0  3
    6.3933   -2.6293    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8891   -6.7578    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22586

> <plate>
PLATE 001

> <well>
B9

> <supplier_cmpd_name>
Pargyline

> <ctcr_id>
5871

> <supplier_cmpd_id>
T0300

> <smiles>
[H+].[Cl-].CN(CC#C)Cc1ccccc1

> <pd_targets>
{MAOB,MAOA,ALDH2,TSHR,LMNA,ADRA1A,CYP3A4,ALDH1A1,BLM,PYCR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)",
"Cytochrome P450 family 3","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 3A","Adrenergic receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Catecholamine turnover","1.-.-.- Oxidoreductases","G protein-coupled receptors","Cytochrome P450","Glycoprotein hormone receptors",Adrenoceptors,"CYP3 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Cell Cycle","Signal Transduction","DNA Repair","Biological oxidations","Transmission across Chemical Synapses","Infectious disease",Mitotic,"Signaling by GPCR","
Metabolism of lipids","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Neurotransmitter clearance","Leishmania infection","M Pha
se","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Glutamate and glutamine metabolism","Amine Oxidase reactions","Serotonin clearance fro
m the synaptic cleft","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","HDR thro
ugh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Metabolism of serotonin","Anti-inflammatory response fa
vouring Leishmania parasite infection","Mitotic Anaphase","Amine ligand-binding receptors","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory c
ytokines production","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation"
,"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{AKOS015901137,"Pargyline hydrochloride",306-07-0,306070,"N-Methyl-N-propargylbenzylamine hydrochloride","NMethylNpropargylbenzylamine hydrochloride","Pargyline HCl",Eutonyl-ten,Eutonylten,"N-benzyl-N
-methylprop-2-yn-1-amine hydrochloride","NbenzylNmethylprop2yn1amine hydrochloride","N-Methyl-N-2-propynylbenzylamine hydrochloride","NMethylN2propynylbenzylamine hydrochloride",Par,T0300,1500462,Pres
tw-183,Pargyline,"PARGYLINE HYDROCHLORIDE"}

> <pdid>
PD009438

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{657188,9373}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22587

> <plate>
PLATE 001

> <well>
B10

> <supplier_cmpd_name>
Fenipentol

> <ctcr_id>
1049

> <supplier_cmpd_id>
T0857

> <smiles>
CCCCC(O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"choleretic agent"}

> <synonyms>
{fenipentol,1-phenylpentan-1-ol,1phenylpentan1ol,1-Phenyl-1-pentanol,1Phenyl1pentanol,583-03-9,583039,1-Phenylpentanol,1Phenylpentanol,Pancoral,"alpha-Butylbenzyl alcohol","alphaButylbenzyl alcohol",P
henylbutylcarbinol,Suiclisin,"1-Pentanol, 1-phenyl-","1Pentanol, 1phenyl",1-Phenyl-1-hydroxypentane,1Phenyl1hydroxypentane,"PH BC","Benzenemethanol, .alpha.-butyl-","Benzenemethanol, .alpha.butyl",1-H
ydrox,1Hydrox,T0857,Prestw-1501,Fenipentol}

> <pdid>
PD000822

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3338}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  8  8  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22588

> <plate>
PLATE 001

> <well>
B11

> <supplier_cmpd_name>
2-(Hydroxymethyl)pyridine

> <ctcr_id>
11694

> <supplier_cmpd_id>
T1112

> <smiles>
OCc1ccccn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{(HYDROXYMETHYL)PYRIDIN,2-PYRIDINEMETHANOL,2PYRIDINEMETHANOL,586-98-1,586981,pyridin-2-ylmethanol,pyridin2ylmethanol,Piconol,2-(Hydroxymethyl)pyridine,2(Hydroxymethyl)pyridine,2-Pyridylmethanol,2Pyrid
ylmethanol,2-Pyridinylmethanol,2Pyridinylmethanol,Pyridine-2-methanol,Pyridine2methanol,2-Pyridylcarbinol,2Pyridylcarbinol,"2-Pyridyl carbinol","2Pyridyl carbinol",Pyridine-2-carbinol,Pyridine2carbino
l,2-hydroxymethylpyridine,2hydroxymethylpyridine,(Pyri,T1112}

> <pdid>
PD000171

> <targets>
{PDE}

> <classes>
{Metabolism}

> <pubchem_cids>
{11474}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 68 70  0  0  1  0            999 V2000
   10.3632   13.5302    0.0000 C   0  0
    9.0643   12.7800    0.0000 C   0  0
    7.7653   13.5301    0.0000 C   0  0
    9.0636   11.2791    0.0000 C   0  0
    7.7640   10.5284    0.0000 C   0  0
    7.7634    9.0276    0.0000 C   0  0
    6.4638    8.2769    0.0000 C   0  0  1  0  0  0
    5.1649    9.0271    0.0000 C   0  0
    6.4632    6.7761    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0  1  0  0  0
    2.5644    4.5240    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7977    1.4928    0.0000 O   0  0
   -6.4945   -0.7546    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   31.0254   13.5302    0.0000 C   0  0
   29.7265   12.7800    0.0000 C   0  0
   28.4276   13.5301    0.0000 C   0  0
   29.7259   11.2791    0.0000 C   0  0
   28.4263   10.5284    0.0000 C   0  0
   28.4257    9.0276    0.0000 C   0  0
   27.1261    8.2769    0.0000 C   0  0  2  0  0  0
   25.8271    9.0271    0.0000 C   0  0
   27.1255    6.7761    0.0000 C   0  0
   25.8259    6.0254    0.0000 C   0  0
   25.8252    4.5246    0.0000 C   0  0
   24.5256    3.7739    0.0000 C   0  0  2  0  0  0
   23.2267    4.5240    0.0000 C   0  0
   24.5250    2.2731    0.0000 C   0  0
   23.2254    1.5224    0.0000 C   0  0
   23.2248    0.0216    0.0000 C   0  0
   21.9613   -0.7500    0.0000 C   0  0  1  0  0  0
   21.9246   -2.2495    0.0000 C   0  0
   21.9613    0.7500    0.0000 C   0  0
   20.6623    1.5000    0.0000 C   0  0
   19.3632    0.7500    0.0000 C   0  0
   18.0642    1.5000    0.0000 C   0  0
   18.0642    3.0000    0.0000 C   0  0
   16.7651    0.7500    0.0000 C   0  0
   15.4638    1.4977    0.0000 O   0  0
   14.1652    0.7454    0.0000 C   0  0
   12.8646    1.4928    0.0000 O   0  0
   14.1678   -0.7546    0.0000 C   0  0
   16.7652   -0.7500    0.0000 C   0  0
   15.4661   -1.5000    0.0000 C   0  0
   18.0642   -1.5000    0.0000 C   0  0
   18.0642   -3.0000    0.0000 C   0  0
   19.3632   -0.7500    0.0000 C   0  0
   20.6623   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 21  1  0
 33 34  1  0
 34 17  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 58 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
 67 55  1  0
 67 68  1  0
 68 51  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22589

> <plate>
PLATE 001

> <well>
C2

> <supplier_cmpd_name>
Vitamin E Acetate

> <ctcr_id>
15965

> <supplier_cmpd_id>
T1016

> <smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1.CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]3(C)CCc4c(C)c(OC(=O)C)c(C)c(C)c4O3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vitamin E acetate",HY-B1278A,"DL-±-Tocopherol acetate","DL-±-Tocopherol acetate"}

> <pdid>
PD001953

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
   -6.5359  -15.7399    0.0000 C   0  0
   -6.5355  -14.2399    0.0000 C   0  0
   -7.8347  -13.4901    0.0000 C   0  0
   -5.2361  -13.4889    0.0000 C   0  0
   -5.2358  -11.9881    0.0000 C   0  0
   -3.9364  -11.2372    0.0000 C   0  0
   -3.9361   -9.7363    0.0000 C   0  0
   -5.2352   -8.9865    0.0000 C   0  0
   -2.6366   -8.9854    0.0000 C   0  0
   -2.6363   -7.4845    0.0000 C   0  0
   -1.3369   -6.7336    0.0000 C   0  0
   -1.3366   -5.2327    0.0000 C   0  0
   -2.6357   -4.4829    0.0000 C   0  0
   -0.0372   -4.4818    0.0000 C   0  0
   -0.0368   -2.9810    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5793    0.0316    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 21  1  0
 30 31  1  0
 31 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22590

> <plate>
PLATE 001

> <well>
C3

> <supplier_cmpd_name>
Vitamin E

> <ctcr_id>
1544

> <supplier_cmpd_id>
T1648

> <smiles>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1

> <pd_targets>
{MAPT,TTPA,KMT2A,MEN1,GSTP1,LMNA,CAT}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Epigenetic regulator",Enzyme,"Other nuclear protein",Reader,Transferase,Oxidoreductase,Bromodomain}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs",Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of vitamins and cofactors","Biological oxidations",Mitotic,"RNA Polym
erase II Transcription","Metabolism of fat-soluble vitamins","Phase II - Conjugation of compounds","M Phase","Generic Transcription Pathway","Vitamin E","Glutathione conjugation","Mitotic Metaphase an
d Anaphase","FOXO-mediated transcription","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear 
Envelope (NE) Reformation"}

> <broad_targets>
{ALOX5,DGKA,NR1I2,PPP2CA,PPP2CB,PRKCA,PRKCB,SEC14L2,SEC14L3,SEC14L4}

> <broad_moa>
{"LDL oxidation inhibitor","PKC inhibitor"}

> <synonyms>
{LPHATOCHOPHERO,DL-ALPHA-TOCOPHEROL,DLALPHATOCOPHEROL,10191-41-0,10191410,"VITAMIN E",alpha-tochopherol,alphatochopherol,all-rac-alpha-Tocopherol,allracalphaTocopherol,(+-)-alpha-Tocopherol,(+)alphaTo
copherol,UNII-7QWA1RIO01,UNII7QWA1RIO01,"2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol","2,5,7,8tetramethyl2(4,8,12trimethyltridecyl)3,4dihydrochromen6ol",7QWA1RIO01,CHEMBL4
9563,.alpha.-Tocophe,.alpha.Tocophe,T1648,TMA2394,310039,"Vitamin E",DL-±-Tocopherol,alpha-TOCHOPHEROL}

> <pdid>
PD001954

> <targets>
{}

> <classes>
{"vitamin E"}

> <pubchem_cids>
{2116}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22591

> <plate>
PLATE 001

> <well>
C4

> <supplier_cmpd_name>
Clofibrate

> <ctcr_id>
6490

> <supplier_cmpd_id>
T1298

> <smiles>
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1

> <pd_targets>
{PPARA,FABP1,CYP1A2,CYP3A4,TSHR,PMP22,CHRM1,FTL,ABCB11,AMPC}

> <pathway_gtopdb>
{"Transcription factor","Auxiliary transport protein",Enzyme,"Membrane receptor","Unclassified protein",Transporter,"Nuclear receptor","Fatty acid binding protein family","Cytochrome P450","Family A G
 protein-coupled receptor","Primary active transporter",Hydrolase,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Small
 molecule receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Glycohormone receptor","Monoamine rec
eptor","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 1A1","Cytochrome P450 3A4","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors","Fatty acid-binding proteins","Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter fami
ly","1C. Peroxisome proliferator-activated receptors","CYP1 family","CYP3 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Developmental Biology","Signal Transduction","Vesicle-mediated transport","Metabolism of lipids","Biological oxidations","Infectious disease","Nervous system development","Signali
ng by GPCR","Membrane Trafficking","Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","trans-Golgi Network Vesicle Budding","Regulation of cholesterol biosynthesis by 
SREBP (SREBF)","PPARA activates gene expression","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like 
receptors)","Golgi Associated Vesicle Biogenesis","Bile acid and bile salt metabolism","Activation of gene expression by SREBF (SREBP)",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory respon
se favouring Leishmania parasite infection","Amine ligand-binding receptors","Synthesis of bile acids and bile salts","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis o
f maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{LPL,PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{clofibrate,Sklero,"Dura clofibrat",Sklero-Tablinen,SkleroTablinen,neo-Atomid,neoAtomid,Neo-Atromid,NeoAtromid,"Atromid S","Claripex CPIB",Clobren-SF,ClobrenSF,ELPI,Cinnarizin,Cloberat,Misclerone,Norm
olipol,Robigram,Skerolip,Artevil,Negalip,Normet,Recolip,Scrobin,Yoclo,Sklero-tabuls,Sklerotabuls,Regela,T1298,1503429,Prestw-1383,Clofibrate,CLOFIBRATE}

> <pdid>
PD001476

> <targets>
{}

> <classes>
{antihyperlipidemic}

> <pubchem_cids>
{2796}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  6  6  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22592

> <plate>
PLATE 001

> <well>
C5

> <supplier_cmpd_name>
4-Methylpyrazole

> <ctcr_id>
4704

> <supplier_cmpd_id>
T0765

> <smiles>
Cc1c[nH]nc1

> <pd_targets>
{PMP22,APEX1,LMNA,ADH1A,ADH1B,ADH1C,CAT}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Oxidoreductase,"Small molecule receptor (family A GPCR)","Monoamine-derivative receptor
 (family A GPCR)","Melatonin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","1.-.-.- Oxidoreductases","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair","Cell Cycle",Metabolism,"Gene expression (Transcription)","Nervous system development","Base Excision Repair",Mitotic,"Biological oxidations","RNA Polymerase II T
ranscription","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","M Phase","Phase I - Functionalization of compounds","Generic Transcription Pathw
ay","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","Ethanol oxidation","FOXO-mediated transcription","PCNA-Dependent Long Patch Base Ex
cision Repair","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADH1A,ADH1B,ADH1C,AKR1A1,CAT}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{4-Methylpyrazole,4Methylpyrazole,fomepizole,4-Methyl-1H-pyrazole,4Methyl1Hpyrazole,7554-65-6,7554656,Antizol,4-Methylpyrazol,4Methylpyrazol,"1H-Pyrazole, 4-methyl-","1HPyrazole, 4methyl",Fomepizol,Fo
mepizolum,"Fomepizol (INN-Spanish)","Fomepizol (INNSpanish)","Fomepizolum (INN-Latin)","Fomepizolum (INNLatin)",Antizol-vet,Antizolvet,"4-methyl pyrazole","4methyl pyrazole","PYRAZOLE, 4-METHYL-","PYR
AZOLE, 4METHYL",UNII-83,UNII83,T0765,Prestw-1499,Fomepizole}

> <pdid>
PD000178

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3406}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 13  0  0  1  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22593

> <plate>
PLATE 001

> <well>
C6

> <supplier_cmpd_name>
Dexpanthenol

> <ctcr_id>
1329

> <supplier_cmpd_id>
T1437

> <smiles>
CC(C)(CO)[C@@H](O)C(=O)NCCCO

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{s4695,SBB012405,AKOS015841507,AKOS015901947,Dexpanthenol,D-Panthenol,DPanthenol,81-13-0,81130,Pantothenol,Ilopan,"D-Pantothenyl alcohol","DPantothenyl alcohol",Bepanthen,(+)-Panthenol,(+)Panthenol,Be
panthene,Bepantol,Pantol,"Provitamin B",Panthoderm,Thenalton,Motilyn,Panadon,Zentinic,Cozyme,T1437,T1390,Prestw-22,Panthenol,"Panthenol (D)"}

> <pdid>
PD000345

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{131204}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    9.0907   -5.2530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2817   -2.2191    0.0000 C   0  0
   -3.9144   -2.2193    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2817    2.2191    0.0000 C   0  0
   -3.9144    2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 16  1  0
 24 25  1  0
 24 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22594

> <plate>
PLATE 001

> <well>
C7

> <supplier_cmpd_name>
TTNPB

> <ctcr_id>
2221

> <supplier_cmpd_id>
T1288

> <smiles>
CC(=Cc1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C

> <pd_targets>
{CYP26A1,RARA,RARB,RARG,NFO,CYP3A4,RORC,NPC1,THPO,TP53,CYP1A2,HSD17B10,KDM4E,NFKB1,NPSR1,CYP2D6,LMNA,ALDH1A1,LEF,BLM,ALD,USP2,POLB,RXRA,RAB9A,PMP22,RECQL,CHRM1,CYP2C19,GMNN,MTOR}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transporter,"Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Other nuclear protein","Cytochrome P450","Nuclear receptor",Prot
ease,Hydrolase,Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Kinase,"Cytochrome P450 family 26","Nuclear hormone receptor subfamily 1","Cysteine protease","Cytochrome P450 family 3","Cyt
ochrome P450 family 1","Lysine demethylase","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Metallo protease","Nuclear hormone receptor subfamily 2","Small molecule receptor (family A G
PCR)","Protein Kinase","Cytochrome P450 family 26A","Nuclear hormone receptor subfamily 1 group B","Cysteine protease CA clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 family 1A","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Metallo protease MAE clan","Nuclear hormone receptor subfamily 2 group B
","Monoamine receptor","Cytochrome P450 family 2C","Atypical protein kinase group","Cytochrome P450 26A1","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 1 
group B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 
1A1","Neuropeptide receptor","Cytochrome P450 2D6","Metallo protease M34 family","Cysteine protease C19 family","Nuclear hormone receptor subfamily 2 group B member 1","Acetylcholine receptor","Cytoch
rome P450 2C19","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","G protein-coupled receptors","Peptidases and proteinas
es","Kinases (EC 2.7.x.x)",CYP24,"CYP26 and CYP27 families","1B. Retinoic acid receptors","CYP3 family","1F. Retinoic acid-related orphans","SLC65 NPC-type cholesterol transporters","CYP1 family","1.1
4.11.- Histone demethylases","Neuropeptide S receptor","CYP2 family: drug metabolising subset","CA: Cysteine (C) Peptidases","2B. Retinoid X receptors","Acetylcholine receptors (muscarinic)",Atypical,
"C19: Ubiquitin-specific protease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Gene expression (Transcription)","Transport of small molecules",Hemostasis,"Cell Cycle","Immune System",Disease,"DNA Repair","Signal Transduction","Developmental 
Biology","Biological oxidations","Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids","Plasma lipoprotein assembly",remodeling,"and clearance","Platelet a
ctivation","signaling and aggregation","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Cytokine Signaling in Immune system","Infectious disease",Mitotic,"DNA Double-Strand Break 
Repair","Base Excision Repair","Signaling by Rho GTPases","Nervous system development","Signaling by GPCR","Phase I - Functionalization of compounds",SUMOylation,"Generic Transcription Pathway","Biosy
nthesis of specialized proresolving mediators (SPMs)","Plasma lipoprotein clearance","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","Signa
ling by Interleukins","Leishmania infection","M Phase","Uptake and actions of bacterial toxins","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","Metabolism of steroids","Rho GTPase 
cycle","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Mitotic G1 phase and G1/S transition","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUM
Oylate target proteins","Nuclear Receptor transcription pathway","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","LDL clearance","p53-Dependent G1/S DNA damage checkpoint","In
terleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Ethanol oxidation","Uptake and function of anthrax toxins","HDR through Homologous Recombinati
on (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Bile acid and bile salt metabolism","RHO
BTB GTPase Cycle","Class A/1 (Rhodopsin-like receptors)","G1/S Transition",Vitamins,"SUMOylation of intracellular receptors","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migrat
ion","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","HDR through Homologous Recomb
ination (HRR)","Regulation of TP53 Activity","PCNA-Dependent Long Patch Base Excision Repair","Synthesis of bile acids and bile salts","RHOBTB3 ATPase cycle","Amine ligand-binding receptors","Activati
on of the pre-replicative complex","Biosynthesis of maresin-like SPMs","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activa
tion","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and De
gradation","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Muscarinic acetylcholine receptors","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE
) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{RARA,RARB,RARG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{"Ro 13-7410;Arotinoid acid;AGN191183","Ro 137410;Arotinoid acid;AGN191183",CBiol_001852,CBiol001852,CBiol-001852,"CBiol 001852",KBioGR_000252,KBioGR000252,KBioGR-000252,"KBioGR 000252",KBioSS_000252,
KBioSS000252,KBioSS-000252,"KBioSS 000252",KBio2_000252,KBio2000252,KBio2-000252,"KBio2 000252",KBio2_002820,KBio2002820,KBio2-002820,"KBio2 002820",KBio2_005388,KBio2005388,KBio2-005388,"KBio2 005388
",KBio3_000503,KBio3000503,KBio3-000503,"KBio3 000503",KBio3_000504,KBio3000504,KBio3-000504,"KBio3 000504",Bio1_000138,Bio1000138,Bio1-000138,"Bio1 000138",Bio1_000627,Bio1000627,Bio1-000627,"Bio1 00
0627",Bio1_001116,Bio1001116,Bio1-001116,"Bio1 001116",Bio2_000252,Bio2000252,Bio2-000252,"Bio2 000252",Bio2_000732,Bio2000732,Bio2-000732,"Bio2 000732",HMS3266B12,HMS3370G02,HMS3652D12,BCP28362,AK1,T
1288,S4627,TTNPB,"TTNPB (Arotinoid Acid)"}

> <pdid>
PD002599

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5602}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22595

> <plate>
PLATE 001

> <well>
C8

> <supplier_cmpd_name>
Cinchophen

> <ctcr_id>
5759

> <supplier_cmpd_id>
T0456

> <smiles>
OC(=O)c1cc(nc2ccccc12)c3ccccc3

> <pd_targets>
{KDM4E,LMNA}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{Cinchophen,132-60-5,132605,"2-Phenylquinoline-4-carboxylic acid","2Phenylquinoline4carboxylic acid","2-Phenyl-4-quinolinecarboxylic acid","2Phenyl4quinolinecarboxylic acid",Cinchopen,"2-Phenylcinchon
inic acid","2Phenylcinchoninic acid",Cinconal,Atophan,Cinchophene,Phenoquin,Quinofen,Quinophan,Quinophen,Tervalon,Atofan,"Cinchophenic acid",Aciphen,T0456,S4190}

> <pdid>
PD001146

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8593}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   15.6025    1.5193    0.0000 C   0  0
   14.3024    0.7712    0.0000 O   0  0
   14.2993   -0.7296    0.0000 C   0  0
   15.5984   -1.4796    0.0000 C   0  0
   15.5984   -2.9796    0.0000 C   0  0
   14.2994   -3.7296    0.0000 C   0  0
   13.0004   -2.9797    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 18  1  0
 30 22  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22596

> <plate>
PLATE 001

> <well>
C9

> <supplier_cmpd_name>
Carvedilol

> <ctcr_id>
1656

> <supplier_cmpd_id>
T0447

> <smiles>
COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,ADRB1,KDM4E,MAPT,GAA,HTR1B,KCNH2,ADRA1A,ADRA1B,HTR1A,MAPK1,HTR4,ADRB2,ADRA1D,KMT2A,APP,RORC,RYR2,FFP,MTOR,HTR2B,SLC6A4,ADRB3,DRD3,ABCB1,SLC22A2,SLC22A1,SLC6A2,DRD2,HTR2C,SLC6A3,S
LC47A1,TLR4,KCNK2,KCNK10,UGT1A1,HTR2A,HTR6,CACNA1C,NDUFC2,VEGFA,NPPB,GJA1,VCAM1,SELE,HIF1A,KCNJ4,KCNJ2,HCRTR2,HCRTR1}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Other cytosolic protein",Enzyme,"Ion channel","Transcription factor",Transporter,"Secreted protein",Adhesion,"Family A G protein-coupled receptor",Eraser,H
ydrolase,"Voltage-gated ion channel",Kinase,Reader,"Nuclear receptor","Ligand-gated ion channel",Transferase,"Electrochemical transporter","Primary active transporter","Small molecule receptor (family
 A GPCR)","Lysine demethylase","Potassium channels","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Ryanodine receptor","SLC superfamily of solute carriers","ATP-binding cassette"
,"Voltage-gated calcium channel","Peptide receptor (family A GPCR)","Monoamine receptor","Jumonji domain-containing","Voltage-gated potassium channel","CMGC protein kinase group","Nuclear hormone rece
ptor subfamily 1 group F","Atypical protein kinase group","SLC06 neurotransmitter transporter family","ABCB subfamily","SLC22 family of organic cation and anion transporters","SLC47 family of multidru
g and toxin extrusion transporters","Two-pore domain potassium channel","Inwardly rectifying potassium channel","Short peptide receptor (family A GPCR)","Adrenergic receptor","Serotonin receptor","CMG
C protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Dopamine receptor","Orexin receptor","CMGC protein kinase ERK1","Atypical p
rotein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Chromatin modifying enzymes","3.2.1.- Glycosidases","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Nuclear hormone r
eceptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Catalytic receptors","UDP glucuronosyltransferases (UGT)","Other ion channels",Adrenoceptors,"1.14.11.- Histon
e demethylases","5-Hydroxytryptamine receptors","Potassium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","R
yanodine receptors",Atypical,"SLC6 neurotransmitter transporter family","Dopamine receptors","ABCB subfamily","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and tox
in extrusion transporters","Pattern recognition receptors","Voltage-gated calcium channels","Connexins and Pannexins","Orexin receptors","Voltage-gated potassium channels","Mitogen-activated protein k
inases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","Organic cation transporters (OCT)","Toll-like receptor family","Two P domain po
tassium channels","Inwardly rectifying potassium channels","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction","Muscle contraction","Immune System","Gene expression (Transcription)",Metabolism,"Transport of small molecules","Developmental Biology","Vesicle-media
ted transport",Hemostasis,"Cellular responses to external stimuli","Infectious disease","Transmission across Chemical Synapses","Diseases of metabolism","Signaling by GPCR","Cardiac conduction","Innat
e Immune System","RNA Polymerase II Transcription","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Potassium Channels","Nervous sy
stem development","The citric acid (TCA) cycle and respiratory electron transport","Membrane Trafficking","Cytokine Signaling in Immune system","Cell surface interactions at the vascular wall","Cellul
ar responses to stress","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Diseases of carbohydrate metabolism","GPCR ligand binding","Phase 3 - rapid repolarisa
tion","Toll-like Receptor Cascades","Generic Transcription Pathway","Ion homeostasis","Neurotransmitter clearance","Abacavir transmembrane transport","Transport of bile salts and organic acids","metal
 ions and amine compounds","SLC transporter disorders","Tandem pore domain potassium channels","Metabolic disorders of biological oxidation enzymes","Axon guidance","Respiratory electron transport","A
TP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Gap junction trafficking and regulation","Interferon Signaling","Cellular response to hypoxia","Leishmania parasit
e growth and survival","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional 
regulation by RUNX1","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Serotonin clearance from the synaptic cleft","Organic cation/anion/zwitterion transport","Defective SLC
6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Toll Like Receptor 4 (TLR4) Cascade","TWIK related potassium channel (TREK)","Defective UGT1
A1 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Gap junction trafficking","Interferon gamma sign
aling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","GABA receptor activation","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor ac
tivation events","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","RUNX1 regulates genes involved in megakaryocyte differentiation
 and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Regulation of TP53 Activity","Organic cation transport","MyD88-independent TLR4 cascade","NCAM1 interactions","Complex I b
iogenesis","TFAP2 (AP-2) family regulates transcription of growth factors and their receptors","Gap junction assembly","GABA B receptor activation","Peptide ligand-binding receptors","ADORA2B mediated
 anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Serotonin receptors",Adrenoceptors,"MAP kinase activation","TAK1 activates NFkB by phosphorylation and activation of
 IKKs complex","Regulation of TP53 Expression and Degradation","Dopamine receptors","TRIF(TICAM1)-mediated TLR4 signaling","Transport of connexons to the plasma membrane","Activation of GABAB receptor
s","Orexin and neuropeptides FF and QRFP bind to their respective receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Activation of IRF3/IRF7 mediated b
y TBK1/IKK epsilon","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","ERK/MAPK targets","ERKs ar
e inactivated"}

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{carvedilol,72956-09-3,72956093,Coreg,Dilatrend,Eucardic,"Carvedilolum (Latin)","BM 14190",Carvedilolum,1-(9H-Carbazol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)-2-propanol,1(9HCarbazol4yloxy)3((2(
2methoxyphenoxy)ethyl)amino)2propanol,BM-14190,BM14190,"SKF 105517",1-((9H-Carbazol-4-yl)oxy)-3-((2-(2-methoxyphenoxy)ethy,1((9HCarbazol4yl)oxy)3((2(2methoxyphenoxy)ethy,T0342,T0447,S1831,SAM001246736
,1504257,Prestw-1262,"Carvedilol phosphate",Carvedilol,CPD000449280,CARVEDILOL}

> <pdid>
PD001210

> <targets>
{Adrenergic Receptor,Autophagy}

> <classes>
{beta-adrenergic blocker,Neuronal Signaling,Autophagy,GPCR/G Protein}

> <pubchem_cids>
{2585}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
   -5.2649   -4.1084    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22597

> <plate>
PLATE 001

> <well>
C10

> <supplier_cmpd_name>
Inosine

> <ctcr_id>
5310

> <supplier_cmpd_id>
T0437

> <smiles>
OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Inosine,S2442}

> <pdid>
PD159930

> <targets>
{Others,Adenosine Receptor,Endogenous Metabolite}

> <classes>
{Others,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{804}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  1  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  8  1  0
 17 11  1  0
 17 18  1  6
 13 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  1
 26 19  1  0
 26 27  1  0
 27 28  1  0
 12 28  1  1
 28 29  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22598

> <plate>
PLATE 001

> <well>
C11

> <supplier_cmpd_name>
Dehydrocholic acid

> <ctcr_id>
6447

> <supplier_cmpd_id>
T0408

> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O

> <pd_targets>
{LMNA,FFP}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"dehydrocholic acid",Decholin,81-23-2,81232,"81 23 2",Dehystolin,Felacrinos,Sanocholen,"Ketocholanic acid",Chologon,Oxycholin,Dilabil,Bilidren,Bilostat,Cholagon,Cholimed,Dehychol,Didrocolo,Drenobyl,N
ovocolin,Procholon,Acolen,Dehycon,Didocol,E,SAM001246857,Prestw-123,CPD000058603,"Dehydrocholic acid"}

> <pdid>
PD001529

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6674}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1985   -0.0016    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -2.9153    5.5365    0.0000 N   0  0
   -3.6607    4.2349    0.0000 C   0  0
   -2.6532    3.1236    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
   -3.8990   -0.7508    0.0000 C   0  0
   -5.1985   -0.0017    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17  6  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  3  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22599

> <plate>
PLATE 001

> <well>
D2

> <supplier_cmpd_name>
Anastrozole

> <ctcr_id>
4554

> <supplier_cmpd_id>
T0393

> <smiles>
CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N

> <pd_targets>
{CYP19A1,UGT1A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Transferase,"Cytochrome P450 family 19","Cytochrome P450 family 19A","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Diseases of metabolism","Phase I - Functionalization of compounds","Metabolic disorders of biological oxidation enzymes","Cytochrome P450 - arranged by sub
strate type","Defective UGT1A4 causes hyperbilirubinemia","Endogenous sterols"}

> <broad_targets>
{CYP19A1}

> <broad_moa>
{"aromatase inhibitor"}

> <synonyms>
{anastrozole,120511-73-1,120511731,Arimidex,anastrazole,Anastrozol,ZD1033,ZD-1033,"ICI D1033",UNII-2Z07MYW1AZ,UNII2Z07MYW1AZ,ICI-D1033,ICID1033,2Z07MYW1AZ,CHEMBL1399,CHEBI:2704,"Anastrozole, 98",NSC71
9344,NCGC00164619-01,NCGC0016461901,Asiolex,DSSTox_CID_2607,DSSToxCID2607,DSSTox-CID-2607,"DSSTox CID 2607",DSSTox_RID_76656,DSSToxRID76656,DSSTox-RID-76656,"DSSTox RID 76656",DSSTox_GSID_226,DSSToxGS
ID226,DSSTox-GSID-226,"DSSTox GSID 226",T0393,719344,SAM001246525,Prestw-1222,"NSC 719344",Anastrozole,CPD000466301}

> <pdid>
PD003143

> <targets>
{}

> <classes>
{"Aromatase Inhibitor"}

> <pubchem_cids>
{2187}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
   12.8906   -1.1227    0.0000 Cl  0  5
   10.3899    1.5199    0.0000 C   0  0
    9.0920    0.7681    0.0000 C   0  0
    7.7907    1.5158    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  3
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4986   -3.7428    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0080   -7.4994    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 O   0  0
    3.8787    3.7539    0.0000 C   0  0
    3.8704    5.2539    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  2  0
 25 10  1  0
 25 14  1  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2   1  -1  11   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22600

> <plate>
PLATE 001

> <well>
D3

> <supplier_cmpd_name>
Ethaverine hydrochloride

> <ctcr_id>
5245

> <supplier_cmpd_id>
T0369

> <smiles>
[Cl-].CCOc1ccc(Cc2[nH+]ccc3cc(OCC)c(OCC)cc23)cc1OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL17603566,AKOS026749877,"Ethaverine hydrochloride",985-13-7,985137,"985 13 7",Ethaquin,Consenil,Papetherine,"ETHAVERINE HCl",Laverin,Neopavrin,Paveroid,Perparin,Cebral,Isovex,Perparine,Perperin
e,"Barbonin hydrochloride",UN,1501000,Prestw-830,"ETHAVERINE HYDROCHLORIDE"}

> <pdid>

> <targets>
{}

> <classes>
{antispasmodic}

> <pubchem_cids>
{118797690,5702159,13796}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    5.1995   -6.0025    0.0000 C   0  0
    3.9005   -5.2525    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    1.3018   -3.7547    0.0000 C   0  0
    1.3044   -5.2556    0.0000 C   0  0
    0.0071   -6.0086    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22601

> <plate>
PLATE 001

> <well>
D4

> <supplier_cmpd_name>
Probenecid

> <ctcr_id>
4702

> <supplier_cmpd_id>
T0457

> <smiles>
CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O

> <pd_targets>
{SLC22A6,UGT1A7,CA12,CA2,CA9,SLC22A11,ABCC2,TRPV2,SLC22A12,ALD,SLC22A8,SLCO1A1,SLC22A20,SLCO1A4,SLCO1C1,PANX1}

> <pathway_gtopdb>
{Transporter,Enzyme,"Ion channel","Electrochemical transporter",Transferase,Lyase,"Primary active transporter","Voltage-gated ion channel","Other ion channel","SLC superfamily of solute carriers","ATP
-binding cassette","Transient receptor potential channel","SLC22 family of organic cation and anion transporters","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides"}

> <pathway_chembl>
{Transporters,Enzymes,"Ion channels","SLC superfamily of solute carriers","Carbonic anhydrases","ATP-binding cassette transporter family","Voltage-gated ion channels","Other ion channels","SLC22 famil
y of organic cation and anion transporters","ABCC subfamily","Transient Receptor Potential channels","SLCO family of organic anion transporting polypeptides","Connexins and Pannexins","Organic anion t
ransporters (OATs)","Urate transporter","Orphan or poorly characterized SLC22 family members"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Cellular responses to external stimuli",Disease,"Immune System","SLC-mediated transmembrane transport","Biological oxidations","Reversible hydration of carb
on dioxide","O2/CO2 exchange in erythrocytes","Cellular responses to stress","Disorders of transmembrane transporters","Ion channel transport","Innate Immune System","Transport of bile salts and organ
ic acids","metal ions and amine compounds","Phase II - Conjugation of compounds","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","ABC transporter disorders","St
imuli-sensing channels","Transport of vitamins",nucleosides,"and related molecules","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Organic cation/anion
/zwitterion transport",Glucuronidation,"Regulation of gene expression by Hypoxia-inducible Factor","Defective ABCC2 causes DJS","TRP channels","Transport of organic anions",Inflammasomes,"Organic anio
n transport","The NLRP3 inflammasome"}

> <broad_targets>
{PANX1,SLC22A11,SLC22A6,SLC22A8,SLCO1C1}

> <broad_moa>
{"uricosuric blocker"}

> <synonyms>
{probenecid,57-66-9,57669,"4-(Dipropylsulfamoyl)benzoic acid","4(Dipropylsulfamoyl)benzoic acid","Probenecid acid",Benemid,Probecid,Benecid,Probenemid,Benuryl,Probalan,Probexin,Prolongine,Tubophan,Uri
cosid,Apurina,Proben,"Synergid R","p-(Dipropylsulfamoyl)benzoic acid","p(Dipropylsulfamoyl)benzoic acid",4-((dipropylami,4((dipropylami,T0457,SAM002554923,1500502,Prestw-542,Probenecid,CPD000058280,PR
OBENECID}

> <pdid>
PD001786

> <targets>
{Bacterial,HIV,TRP Channel}

> <classes>
{uricosuric,Anti-infection,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{4911}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 15  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4987    0.0000 C   0  0  2  0  0  0
   -3.8976    0.7465    0.0000 C   0  0
   -2.6028    2.9995    0.0000 C   0  0
   -1.3050    3.7516    0.0000 O   0  0
   -3.9029    3.7477    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22602

> <plate>
PLATE 001

> <well>
D5

> <supplier_cmpd_name>
Dexibuprofen

> <ctcr_id>
4856

> <supplier_cmpd_id>
T0448

> <smiles>
CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O

> <pd_targets>
{PTGS1,CYP2C9,BLM,CXCR1,CXCR2,NFO,PTGS2,TSHR,PMP22,LMNA,AKR1C3,AKR1C2,BCL2,THBD,PLAT,FABP2,PPARG,CFTR,SLC5A8,NFKB1,ALB,ALOX5,DHRS9,PTGDS,FABP1,SLC22A20,SLC22A6,ASIC1,PPARA,GP1BA,S100A7,CXCL8}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other nuclear protein","Ion channel","Auxiliary transport protein","Transcription factor",Oxidoreductase,"Cytochrome P450","Family A G protein-coupl
ed receptor",Hydrolase,"Other ion channel",Protease,"Fatty acid binding protein family","Nuclear receptor","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Miscellaneous ion channel","Se
rine protease","Nuclear hormone receptor subfamily 1","Chloride channel","Cytochrome P450 family 2C","Chemokine receptor","Glycohormone receptor","Bcl-2 family","Serine protease PA clan","Nuclear horm
one receptor subfamily 1 group C","Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 2C9","CXC chemokine receptor","Serine protease S1A subfamily","Nuclear hormone receptor subfami
ly 1 group C member 3","Other cytosolic protein","Secreted protein",Transporter,Isomerase,"Electrochemical transporter","Ligand-gated ion channel","SLC superfamily of solute carriers","Acid-sensing io
n channel","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Ion channels","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","B-cell lymphoma 2 (Bcl-2) protein family","Peptidases and proteinases",
"Fatty acid-binding proteins","Nuclear hormone receptors","Other ion channels",Cyclooxygenase,"CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","Prostaglandin synthases","PA: Se
rine (S) Peptidases","1C. Peroxisome proliferator-activated receptors","Chloride channels","S1: Chymotrypsin",CFTR,Transporters,"SLC superfamily of solute carriers","Ligand-gated ion channels","SLC5 f
amily of sodium-dependent glucose transporters",Lipoxygenases,"SLC22 family of organic cation and anion transporters","Acid-sensing (proton-gated) ion channels (ASICs)","Sodium iodide symporter","sodi
um-dependent multivitamin transporter and sodium-coupled monocarboxylate transporters","Orphan or poorly characterized SLC22 family members","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"DNA Repair",Disease,"Developmental Biology","Cell Cycle","Immune System",Hemostasis,"Signal Transduction","Gene expression (Transcription)",Autophagy,"Metabolism of lipids","Biological ox
idations","DNA Double-Strand Break Repair","Infectious disease","Nervous system development",Mitotic,"Innate Immune System","Formation of Fibrin Clot (Clotting Cascade)","Signaling by Receptor Tyrosin
e Kinases","RNA Polymerase II Transcription",Macroautophagy,"Fatty acid metabolism","Phase I - Functionalization of compounds","Homology Directed Repair","Biosynthesis of specialized proresolving medi
ators (SPMs)","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Metabolism of steroids","Nucleotide-binding domain","leucine rich repeat containing rec
eptor (NLR) signaling pathways","Common Pathway of Fibrin Clot Formation","Signaling by PDGF","Triglyceride metabolism","Generic Transcription Pathway","Selective autophagy","Arachidonic acid metaboli
sm","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and surv
ival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism",Inflammasomes,"Triglyceride catabolism","Transcriptional Regulation by MECP2",Aggrephagy,"Synthesis of Prostaglandins (PG) a
nd Thromboxanes (TX)",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Sy
nthesis of bile acids and bile salts","The NLRP1 inflammasome","MECP2 regulates transcription factors","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammato
ry cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Presynaptic phase of homologous DNA pairing and strand exchange","Initia
tion of Nuclear Envelope (NE) Reformation","Transport of small molecules","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane t
ransport","Ion channel transport","Diseases of hemostasis","Metabolism of water-soluble vitamins and cofactors","Signaling by Interleukins","GPCR downstream signalling","Regulation of lipid metabolism
 by PPARalpha","Transport of bile salts and organic acids","metal ions and amine compounds","Stimuli-sensing channels","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","A
ntimicrobial peptides","GPCR ligand binding","Nicotinate metabolism","Interleukin-1 family signaling","G alpha (i) signalling events","PPARA activates gene expression","Organic cation/anion/zwitterion
 transport","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Defective factor IX causes hemophilia B","Metal sequestration by antimicrobial proteins","Class A/1 (Rhodopsin-like receptors)","
Nicotinamide salvaging","Interleukin-1 signaling","Recycling of bile acids and salts","Visual phototransduction","Organic anion transport","Activation of gene expression by SREBF (SREBP)","Defective F
9 activation","Peptide ligand-binding receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived 13-series resolvins","The canonical retinoid cycle in rods (twilight visio
n)","Chemokine receptors bind chemokines"}

> <broad_targets>
{ASIC1,PTGS1,PTGS2,SLC5A8}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW90,(S)-(+)-Ibuprofen,(S)(+)Ibuprofen,DEXIBUPROFEN,51146-56-6,51146566,(S)-Ibuprofen,(S)Ibuprofen,S(+)-Ibuprofen,S(+)Ibuprofen,"(S)-2-(4-Isobutylphenyl)propanoic acid","(S)2(4Isobutylphenyl)propa
noic acid","(S)-(+)-2-(4-Isobutylphenyl)propionic acid","(S)(+)2(4Isobutylphenyl)propionic acid",d-Ibuproten,dIbuproten,"(S)-(+)-4-Isobutyl-alpha-methylphenylacetic acid","(S)(+)4Isobutylalphamethylph
enylacetic acid",(+)-(S)-p-Isobutylhydra,(+)(S)pIsobutylhydra,Prestw-907,S-(+)-ibuprofen}

> <pdid>
PD001306

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{39912}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22603

> <plate>
PLATE 001

> <well>
D6

> <supplier_cmpd_name>
Allylthiourea

> <ctcr_id>
6681

> <supplier_cmpd_id>
T0418

> <smiles>
NC(=S)NCC=C

> <pd_targets>
{ALDH1A1,TSHR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,"Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Phase I - Functionalization of compounds","Leishmania infection","Ethanol oxidation","Leishmania parasite growth and survival","Anti-i
nflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"nitrification inhibitor"}

> <synonyms>
{N-Allylthiourea,NAllylthiourea,109-57-9,109579,Thiosinamine,1-Allyl-2-thiourea,1Allyl2thiourea,Rhodalline,Tiosinamine,1-Allylthiourea,1Allylthiourea,Aminosin,Thiosinamin,Allylthiocarbamide,Rhodallin,
"Thiourea, 2-propenyl-","Thiourea, 2propenyl",Thiocynamine,"Allyl thiourea",(2-Propenyl)thiourea,(2Propenyl)thiourea,Allylt,T0418,S4017,Allylthiourea}

> <pdid>
PD000187

> <targets>
{Others,Reactive Oxygen Species}

> <classes>
{Others,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{1549517}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
    1.2997    3.7504    0.0000 C   0  0
    2.6000    3.0025    0.0000 C   0  0
    3.8978    3.7546    0.0000 C   0  0
    3.8954    5.2546    0.0000 C   0  0
    5.1933    6.0067    0.0000 Cl  0  0
    2.5952    6.0025    0.0000 C   0  0
    1.2974    5.2504    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Cl  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  2  3
 23  7  1  0
 23 24  1  0
 24 25  2  3
 25  5  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22604

> <plate>
PLATE 001

> <well>
D7

> <supplier_cmpd_name>
Clofazimine

> <ctcr_id>
1608

> <supplier_cmpd_id>
T0377

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

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

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

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

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

> <broad_targets>
{}

> <broad_moa>
{"GK0582 inhibitor"}

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

> <pdid>
PD000250

> <targets>
{Antibiotic,Bacterial}

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

> <pubchem_cids>
{2794}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1250   -4.3735    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5955    3.5619    0.0000 C   0  0
   -9.0637    3.8689    0.0000 Cl  0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15  6  1  0
 15 16  2  0
 16  3  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22605

> <plate>
PLATE 001

> <well>
D8

> <supplier_cmpd_name>
Indometacin

> <ctcr_id>
5203

> <supplier_cmpd_id>
T0458

> <smiles>
COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3

> <pd_targets>
{PTGDR2,PPARG,PTGS2,PTGS1,AKR1B1,DHRS9,PTGER2,LMNA,HIF1A,CYP2D6,CYP1A2,AKR1C3,ABCB11,CXCL8,ALB,NOS2,CYP2C9,ABCB1,MT-CO2,MAPT,PMP22,GLO1,ALOX5,TBXAS1,PTGDS,PTGER3,AKR1C2,AKR1C4,KDM4E,ALD,RORC,NPSR1,SLC
O1B1,PON1,SLC22A8,NAPRT,ABCC4,SLC22A6,PTGES,GPR17,ABCC1,AR,SLCO1B3,ABCC3,MTOR,SLC46A1,PLA2G2A,PTGR2,PPARA}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Other nuclear protein",Transporter,"Secreted protein","Other cytosolic protein","Unclassified protein","Epigenetic regulator","Family A G protein-co
upled receptor","Nuclear receptor",Oxidoreductase,"Cytochrome P450","Primary active transporter",Protease,Lyase,Isomerase,Eraser,"Electrochemical transporter",Hydrolase,Ligase,Kinase,"Small molecule r
eceptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","ATP-binding cassette","Cysteine protease","Oxidoreduction-driven transporters","C
ytochrome P450 family 5","Lysine demethylase","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3","Protein Kinase","Lipid-like ligand recepto
r (family A GPCR)","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","ABCB subfamily","Cysteine protease CA clan","Cytochrome P450 family 2C","Cyto
chrome P450 family 5A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","SLC21/SLCO family of organic anion transporting polypeptides
","SLC22 family of organic cation and anion transporters","ABCC subfamily","Nuclear hormone receptor subfamily 3 group C","Atypical protein kinase group","SLC46 family of folate transporters","Prostan
oid receptor","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 2D6","Cytochrome P450 1A1","Cysteine protease C1A family","Cytochrome P450 2C9","Cytochrome P450 5A1","Nuclear ho
rmone receptor subfamily 1 group F member 3","Neuropeptide receptor","Leukotriene receptor","Nuclear hormone receptor subfamily 3 group C member 4","Atypical protein kinase PIKK family","Nuclear hormo
ne receptor subfamily 1 group C member 1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid turnover","1.-.-.- Oxidoreductases","Cytochrome P450","ATP-binding cassette transporter family","L
-Arginine turnover","Chromatin modifying enzymes","SLC superfamily of solute carriers","Paraoxonase (PON) family","Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Prostanoid receptors","1C. Pero
xisome proliferator-activated receptors",Cyclooxygenase,"CYP2 family: drug metabolising subset","CYP1 family","Prostaglandin synthases","ABCB subfamily","Nitric oxide synthases",Lipoxygenases,CYP5,"CY
P7 and CYP8 families","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Neuropeptide S receptor","SLCO family of organic anion transporting polypeptides","SLC22 family of organic c
ation and anion transporters","ABCC subfamily","Orphan and other 7TM receptors","Steroid hormone receptors",Atypical,"SLC46 family of folate transporters","Phospholipase A<sub>2</sub>","Organic anion 
transporters (OATs)","Class A Orphans","3C. 3-Ketosteroid receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Metabolism,Disease,"Cell Cycle","Cellular responses to external stimuli","Neuronal System","Developmental Biology","Transport of small molecule
s",Hemostasis,"Signaling by GPCR","RNA Polymerase II Transcription","Metabolism of lipids","Infectious disease",Mitotic,"Cellular responses to stress","Biological oxidations","Abacavir transport and m
etabolism","Transmission across Chemical Synapses","Nervous system development","The citric acid (TCA) cycle and respiratory electron transport","SLC-mediated transmembrane transport","Metabolism of v
itamins and cofactors","Platelet activation","signaling and aggregation","GPCR ligand binding","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid m
etabolism","Metabolism of steroids","GPCR downstream signalling","Leishmania infection","M Phase","Cellular response to hypoxia","Phase I - Functionalization of compounds","Infection with Mycobacteriu
m tuberculosis","Abacavir transmembrane transport","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Pyruvate metaboli
sm and Citric Acid (TCA) cycle","Transport of bile salts and organic acids","metal ions and amine compounds","Metabolism of water-soluble vitamins and cofactors","Response to elevated platelet cytosol
ic Ca2+","Phospholipid metabolism","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Metabolism of steroid 
hormones","G alpha (i) signalling events","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochr
ome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Response of Mtb to phagocytosis","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events
","Pyruvate metabolism","Transcriptional regulation by RUNX3","Organic cation/anion/zwitterion transport","Nicotinate metabolism","Platelet degranulation","Transcriptional regulation by RUNX2","Metabo
lism of folate and pterines","Glycerophospholipid biosynthesis","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Eicosanoid ligand-binding receptors","MECP2 regulates transcription factors",
"Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Pregnenolone biosynthesis","Visual phototransduction","Anti-inflammatory response favouring Leishmania parasite 
infection","Mitotic Anaphase",Xenobiotics,"Synthesis of bile acids and bile salts","Peptide ligand-binding receptors","Recycling of bile acids and salts","Suppression of phagosomal maturation","TP53 R
egulates Metabolic Genes","Post NMDA receptor activation events",Eicosanoids,"RUNX3 Regulates Immune Response and Cell Migration","Synthesis of 5-eicosatetraenoic acids","Organic anion transport","Nic
otinamide salvaging","Synthesis of Leukotrienes (LT) and Eoxins (EX)","RUNX2 regulates bone development","Regulation of TP53 Activity","Acyl chain remodelling of PC","Activation of gene expression by 
SREBF (SREBP)","Prostanoid ligand receptors","The canonical retinoid cycle in rods (twilight vision)","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","CYP2
E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Synthesis of bile acids and bile salts via 7alpha-h
ydroxycholesterol","Chemokine receptors bind chemokines","Inhibition of nitric oxide production","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived 13-series resolvins","Leukotr
iene receptors","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{GLO1,PLA2G2A,PPARA,PPARG,PTGDR2,PTGR2,PTGS1,PTGS2,SLC46A1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW27,indomethacin,53-86-1,53861,indometacin,Indocin,Indometacine,Indomethacine,Indocid,Metindol,Amuno,Indomethazine,Imbrilon,Tannex,Indomethacinum,Artracin,Artrinovo,Artrivia,Confortid,Idomethine,
Indomecol,Indoptic,Indoptol,Inflazon,Infrocin,Metartril,Met,T0458,1500350,Prestw-272,Indometacin,INDOMETHACIN,Indomethacin}

> <pdid>
PD002292

> <targets>
{}

> <classes>
{analgesic,antiinflammatory,antipyretic}

> <pubchem_cids>
{3715}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22606

> <plate>
PLATE 001

> <well>
D9

> <supplier_cmpd_name>
Menadione

> <ctcr_id>
4412

> <supplier_cmpd_id>
T0449

> <smiles>
CC1=CC(=O)c2ccccc2C1=O

> <pd_targets>
{USP2,TGM2,GAPDH,FFP,KMT2A,MEN1,TGR,MAPT,RORC,HIF1A,ALD,LEF,CYP3A4,ABHD5,PLIN5,TST,GROES,GROL,HSPD1,HSPE1,DUSP6,MAOA,IDO1,BLM,LMNA,CDC25B,TP53,CYP2D6,CYP2C9,CYP1A2,ATM,GAA,AOX1,CDC25A,GSR,TPR,UCHL3,CD
C25C,PKM,ALDH1A1,CYP2C19,AMPC,ALDOA,HPGD,HBB,PLIN1,DUSP1,MAOB,GGCX,VKORC1,VKORC1L1,F2,F9,PROC,PROS1,BGLAP,BOTA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Unclassified protein","Other nuclear protein","Secreted protein",Protease,Aminoacyltransferase,Oxidoreductase,Transfera
se,Reader,"Nuclear receptor","Cytochrome P450",Phosphatase,Kinase,Hydrolase,Lyase,"Cysteine protease","Protein-glutamine glutamyl-transferase",Bromodomain,"Nuclear hormone receptor subfamily 1","Metal
lo protease","Cytochrome P450 family 3","Protein Phosphatase","Cytochrome P450 family 2","Cytochrome P450 family 1","Protein Kinase","Serine protease","Cysteine protease CA clan","Nuclear hormone rece
ptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 3A","Serine/threonine/tyrosine protein phosphatase","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P4
50 family 1A","Atypical protein kinase group","Serine protease PA clan","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome
 P450 3A4","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Cysteine protease C12 family","Cytochrome P450 2C19","Serine protease S1A subfamily"
,"Metallo protease M27 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","2.3.2.- Aminoacyltransferases","Nuclear hormone receptors","Cytochrome P450","Catecholamine turnover","1.13.11.- Dioxygenases","Kinases (EC 2.7.x.x)","
3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","2.7.1.40 Pyruvate kinases","Eicosanoid turnover","Carboxylases and decarboxylases","CA: Cysteine (C) Peptidases","2.3.2.13 Transglutaminases","1F. Reti
noic acid-related orphans","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family",Atypical,"Prostaglandin synthases",Carboxylases,"PA: Serine (S) Peptidases","C19: Ubiquitin-specific prot
ease","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","C12: Ubiquitin C-terminal hydrolase","S1: Chymotrypsin","Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System","Cellular responses to external stimuli",Disease,"Immune System","DNA Repair","Cell Cycle","Metabolism of proteins",Hemostasis,"Signal T
ransduction","RNA Polymerase II Transcription","Metabolism of carbohydrates","Transmission across Chemical Synapses","Cellular responses to stress","Infectious disease","Metabolism of lipids","Metabol
ism of amino acids and derivatives","Innate Immune System","Biological oxidations","DNA Double-Strand Break Repair",Mitotic,"Cell Cycle Checkpoints","Diseases of metabolism","Metabolism of vitamins an
d cofactors","Post-translational protein modification","Platelet activation","signaling and aggregation","MAPK family signaling cascades","Diseases of hemostasis","Generic Transcription Pathway","Gluc
ose metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving medi
ators (SPMs)","Sulfur amino acid metabolism","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Tryptophan catabolism","Homology Directed Repair","M Phase","Mitotic G2-G2/M phas
es","G1/S DNA Damage Checkpoints","Diseases of carbohydrate metabolism","Metabolism of water-soluble vitamins and cofactors",Deubiquitination,"Response to elevated platelet cytosolic Ca2+","Neutrophil
 degranulation","Triglyceride metabolism","MAPK1/MAPK3 signaling","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Metabolism of fat-soluble vitamins","Gamma carboxylati
on","hypusine formation and arylsulfatase activation","Transcriptional Regulation by TP53",Gluconeogenesis,"Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3",
"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Degradation of cysteine and homocysteine","Toll L
ike Receptor 5 (TLR5) Cascade","Amine Oxidase reactions","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","G2/M Transition","p53-Dependent
 G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Glycogen storage diseases","Vitamins B6 activation to pyridoxal phosphate","p53-Independent G1/S DNA damage checkpoint","UC
H proteinases",Glycolysis,"Ethanol oxidation","Platelet degranulation","Triglyceride catabolism","RAF/MAP kinase cascade","Defective factor IX causes hemophilia B","Metabolism of vitamin K","Defective
 factor VIII causes hemophilia A",Gamma-carboxylation,transport,"and amino-terminal cleavage of proteins","Transcriptional regulation by RUNX2","Neurotoxicity of clostridium toxins","Regulation of TP5
3 Activity","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Sulfide oxidation to sulfate","MyD88 cascade initiated on plasma mem
brane","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Cyclin A/B1/B2 associated events during G2/M transiti
on","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Glycogen storage disease type II (GAA)","p53-Independent DNA Damage Response","TP53 Regulates Metabolic Genes","TP53 Regulates Transcription of 
Cell Cycle Genes","Biosynthesis of D-series resolvins","Negative regulation of MAPK pathway","Defective gamma-carboxylation of F9","Defective F8 cleavage by thrombin","Defective F9 activation","Gamma-
carboxylation of protein precursors","RUNX2 regulates bone development","Toxicity of botulinum toxin type A (botA)","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NM
DARs","Biosynthesis of maresin-like SPMs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Stabilization of p53","CYP2E1 reactions","Aromatic am
ines can be N-hydroxylated or N-dealkylated by CYP1A2","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","TP53 regulates transcription of additional cell cycle genes whose exact role in the p5
3 pathway remain uncertain","RUNX2 regulates osteoblast differentiation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pa
iring and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AOX1,BGLAP,F10,F2,F7,F9,GGCX,NQO1,NQO2,PROC,PROS1,PROZ,VKORC1,VKORC1L1}

> <broad_moa>
{"mitochondrial DNA polymerase inhibitor","phosphatase inhibitor"}

> <synonyms>
{menadione,58-27-5,58275,"Vitamin K3","2-Methyl-1,4-naphthoquinone","2Methyl1,4naphthoquinone","2-methylnaphthalene-1,4-dione","2methylnaphthalene1,4dione",Menaphthone,Kayquinone,2-Methylnaphthoquinon
e,2Methylnaphthoquinone,"2-Methyl-1,4-naphthalenedione","2Methyl1,4naphthalenedione",Thyloquinone,Kappaxin,Klottone,Panosine,Kayklot,Kolklot,Menaphthon,Menadion,T0449,NSC4170,1502254,"NSC 4170",Menadi
one,MENADIONE,MNQ}

> <pdid>
PD001331

> <targets>
{}

> <classes>
{"prothrombogenic agent"}

> <pubchem_cids>
{4055}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7153    0.0000 C   0  0
    7.0591   -7.0143    0.0000 C   0  0
    6.3092   -8.3134    0.0000 C   0  0
    4.8092   -8.3134    0.0000 C   0  0
    4.0591   -7.0144    0.0000 C   0  0
    7.0570   -9.6146    0.0000 C   0  0
    8.5570   -9.6172    0.0000 N   0  0
    6.3052  -10.9126    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2947    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -2.6009    2.9941    0.0000 C   0  0
   -2.5962    1.4933    0.0000 C   0  0
   -3.8931    0.7380    0.0000 C   0  0
   -5.1947    1.4836    0.0000 O   0  0
   -3.8885   -0.7620    0.0000 O   0  0
   -1.3069    5.2503    0.0000 C   0  0
   -0.0115    6.0065    0.0000 C   0  0
   -0.0188    7.5065    0.0000 C   0  0
   -1.3214    8.2503    0.0000 C   0  0
   -2.6168    7.4940    0.0000 C   0  0
   -2.6096    5.9940    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  3 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 21 16  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22607

> <plate>
PLATE 001

> <well>
D10

> <supplier_cmpd_name>
Dabigatran etexilate

> <ctcr_id>
7484

> <supplier_cmpd_id>
T0389

> <smiles>
Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(ccc13)C(=O)N(CCC(O)=O)c4ccccn4

> <pd_targets>
{F2,PLG,NQO2,HPN,PLAT,PRSS1,PRSS2,PRSS3,F10,PROC,SLC47A2,SLC47A1,SLC22A2}

> <pathway_gtopdb>
{Enzyme,Transporter,Protease,Oxidoreductase,"Electrochemical transporter","Serine protease","SLC superfamily of solute carriers","Serine protease PA clan","SLC47 family of multidrug and toxin extrusio
n transporters","SLC22 family of organic cation and anion transporters","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","SLC superfamily of solute carriers","PA: Serine (S) Peptidases","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organi
c cation and anion transporters","S1: Chymotrypsin","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Disease,Hemostasis,Metabolism,"Signal Transduction","Metabolism of proteins","Transport of small molecules","Diseases of hemostasis","Platelet activation","signaling and aggregation","Biological oxid
ations","Signaling by Receptor Tyrosine Kinases","Post-translational protein modification","SLC-mediated transmembrane transport","Defects of contact activation system (CAS) and kallikrein/kinin syste
m (KKS)","Response to elevated platelet cytosolic Ca2+","Phase I - Functionalization of compounds","Signaling by MET","Signaling by PDGF","Gamma carboxylation","hypusine formation and arylsulfatase ac
tivation","Transport of bile salts and organic acids","metal ions and amine compounds","Defective factor VIII causes hemophilia A","Platelet degranulation","MET Receptor Activation","Defective factor 
IX causes hemophilia B",Gamma-carboxylation,transport,"and amino-terminal cleavage of proteins","Organic cation/anion/zwitterion transport","Defective F8 cleavage by thrombin","Defective F9 variant do
es not activate FX","Gamma-carboxylation of protein precursors","Organic cation transport"}

> <broad_targets>
{F2}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{A815190,Dabigatran,211914-51-1,211914511,"BIBR 953",BIBR-953,BIBR953,CHEBI:70752,"BIBR 953 (Dabigatran, Pradaxa)",UNII-I0VM4M70GC,UNIII0VM4M70GC,I0VM4M70GC,"BIBR 953 ZW",CHEMBL48361,C25H25N7O3,121060
8-88-0,1210608880,Dabigatran-(13C6),Dabigatran(13C6),"Dabigatran-D3 solution","DabigatranD3 solution","Dabigatran (USAN/INN)",T6295,S2196,"Dabigatran Etexilate"}

> <pdid>
PD012976

> <targets>
{Thrombin}

> <classes>
{}

> <pubchem_cids>
{216210}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1984   -1.4978    0.0000 C   0  0
   -6.4971   -0.7455    0.0000 C   0  0
   -7.7984   -1.4932    0.0000 C   0  0
   -9.0975   -0.7433    0.0000 C   0  0
  -10.3965   -1.4933    0.0000 C   0  0
  -10.3966   -2.9933    0.0000 C   0  0
   -9.0975   -3.7433    0.0000 C   0  0
   -7.7985   -2.9933    0.0000 C   0  0
  -11.6963   -3.7436    0.0000 S   0  0
  -11.6959   -5.2436    0.0000 O   0  0
  -12.9950   -4.4942    0.0000 O   0  0
  -12.9965   -2.9940    0.0000 N   0  0
  -14.2963   -3.7444    0.0000 C   0  0
  -14.2959   -5.2444    0.0000 O   0  0
  -15.5965   -2.9948    0.0000 N   0  0
  -16.8963   -3.7452    0.0000 C   0  0
  -18.1969   -2.9979    0.0000 C   0  0
  -19.4944   -3.7505    0.0000 C   0  0
  -19.4914   -5.2505    0.0000 C   0  0
  -18.1909   -5.9979    0.0000 C   0  0
  -16.8933   -5.2453    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2817    2.2191    0.0000 C   0  0
   -3.9144    2.2193    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 11 33  1  0
 33 34  2  0
 33 35  1  0
 35  6  1  0
 35 36  1  0
 35 37  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22608

> <plate>
PLATE 001

> <well>
D11

> <supplier_cmpd_name>
Gliquidone

> <ctcr_id>
5732

> <supplier_cmpd_id>
T0371

> <smiles>
COc1ccc2c(c1)C(=O)N(CCc3ccc(cc3)[S](=O)(=O)NC(=O)NC4CCCCC4)C(=O)C2(C)C

> <pd_targets>
{HPGD,LMNA,HIF1A,ALD,CYP3A4,CYP2C9,HSD17B10,KDM4E,AMPC,ABCC3,ABCC4,ABCB11,ABCC8,KCNJ8}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Epigenetic regulator",Transporter,"Ion channel","Cytochrome P450",Oxidoreductase,Eraser,Hydrolase,"Primary active transporter","Voltage-gated io
n channel","Cytochrome P450 family 3","Cytochrome P450 family 2","Lysine demethylase","ATP-binding cassette","Potassium channels","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Jumonji domai
n-containing","ABCC subfamily","ABCB subfamily","Inwardly rectifying potassium channel","Cytochrome P450 3A4","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","ATP-binding cassette transporter family","Voltage-gated ion channels","Prostaglandin synthas
es","CYP3 family","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","ABCC subfamily","ABCB subfamily","Potassium channels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Cellular responses to external stimuli",Hemostasis,Disease,"Neuronal System","Metabolism of lipids",Mitotic,"Cellular responses to stress","Biological oxidations","Metabolism
 of amino acids and derivatives","Platelet activation","signaling and aggregation","Disorders of transmembrane transporters","Potassium Channels","Biosynthesis of specialized proresolving mediators (S
PMs)","M Phase","Cellular response to hypoxia","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+"
,"ABC transporter disorders","Inwardly rectifying K+ channels","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor A
lpha","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Platelet degranulation","Defective ABCC8 can cause hypo- and hyper-glycemias","ATP sensitive Potassium channe
ls","Biosynthesis of D-series resolvins","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Recycling of bile acids and salts","Synthesis of bile acids and bile salts","Nuclear Envelope (NE) R
eassembly","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ABCC8,KCNJ10,KCNJ8}

> <broad_moa>
{sulfonylurea}

> <synonyms>
{Gliquidone,33342-05-1,33342051,Glurenorm,Gliquidonum,"ARDF 26",C27H33N3O6S,UNII-C7C2QDD75P,UNIIC7C2QDD75P,Beglynor,MFCD00631870,C7C2QDD75P,ARDF-26,ARDF26,NCGC00016819-01,NCGC0001681901,Gliquidona,CAS
-33342-05-1,CAS33342051,DSSTox_CID_3096,DSSToxCID3096,DSSTox-CID-3096,"DSSTox CID 3096",DSSTox_RID_76873,DSSToxRID76873,DSSTox-RID-76873,"DSSTox RID 76873",DSSTox_GSID_23096,DSSToxGSID23096,DSSTox-GSI
D-23096,"DSSTox GSID 23096","Gliquidonum (INN-Latin)","Gliquidonum (INNLatin)",G,T0371,Prestw-991}

> <pdid>
PD000480

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{91610}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
    5.0987    4.5037    0.0000 Ca  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7455    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3965    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9951    2.9985    0.0000 O   0  0
  -11.6927    5.2471    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2540    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5026    0.0000 O   0  5
  -15.5825   10.5074    0.0000 O   0  0
  -14.2935    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  5
  -15.5902    6.0087    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9013    3.7490    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32  7  1  0
 32 33  1  0
 33 34  2  0
  8 35  1  0
 35  3  1  0
M  CHG  3   1   2  27  -1  30  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22609

> <plate>
PLATE 001

> <well>
E2

> <supplier_cmpd_name>
Folinic Acid Calcium Salt Pentahydrate

> <ctcr_id>
2448

> <supplier_cmpd_id>
T0148L

> <smiles>
[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,"calcium folinate",1492-18-8,1492188,AKOS015960758,T6431,T0148L,T0148,1500364,Prestw-738,"Calcium Levofolinate","Folinic Acid Calcium Salt Pentahydrate","Calcium folinate","LEUCOVORIN CALCIUM
","Folinic acid calcium salt"}

> <pdid>

> <targets>
{}

> <classes>
{antianemic,"antidote to folic acid antagonists"}

> <pubchem_cids>
{15150,78759347,443893}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 27  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 N   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 N   0  0
  -14.2982    0.7277    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6982    0.3613    0.0000 C   0  0
    7.6982   -1.1387    0.0000 S   0  0
    7.6982   -2.6387    0.0000 O   0  0
    6.3990   -1.8883    0.0000 O   0  0
    8.9975   -1.8883    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22610

> <plate>
PLATE 001

> <well>
E3

> <supplier_cmpd_name>
Gabexate mesylate

> <ctcr_id>
5364

> <supplier_cmpd_id>
T0372

> <smiles>
CCOC(=O)c1ccc(OC(=O)CCCCCNC(N)=N)cc1.C[S](O)(=O)=O

> <pd_targets>
{KLK7,CYP2D6,CYP1A2,PLAT,AOC3,LEF,TPSAB1,KMT2A,MEN1,F10,PLAU,F2,PLG,KLKB1,SLC47A2,HPN,SLC22A2,SLC47A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Protease,"Cytochrome P450",Oxidoreductase,Reader,"Electrochemical transporter","Serine protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Metal
lo protease",Bromodomain,"SLC superfamily of solute carriers","Serine protease PA clan","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Metallo protease MAE clan","SLC47 family of multidrug a
nd toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Serine protease S1A subfamily","Cytochrome P450 2D6","Cytochrome P450 1A1","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","Cytochrome P450","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","PA: Serine (S) Peptidases","CYP2 family: drug metabolising subset",
"CYP1 family","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","S1: Chymotrypsin","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Extracellular matrix organization",Metabolism,"Signal Transduction",Disease,"Immune System",Hemostasis,"Transport of small molecules","Degradation of the extracellular matrix","Biological oxidations
","Signaling by Receptor Tyrosine Kinases","Infectious disease","Diseases of hemostasis","Innate Immune System","Platelet activation","signaling and aggregation","SLC-mediated transmembrane transport"
,"Phase I - Functionalization of compounds","Signaling by PDGF","Uptake and actions of bacterial toxins","Activation of Matrix Metalloproteinases","Defects of contact activation system (CAS) and kalli
krein/kinin system (KKS)","Neutrophil degranulation","Response to elevated platelet cytosolic Ca2+","Transport of bile salts and organic acids","metal ions and amine compounds","Signaling by MET","Cyt
ochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Defective factor IX causes hemophilia B","Defective factor VIII causes hemophilia A","Platelet degranulation","Defec
tive factor XII causes hereditary angioedema","MET Receptor Activation","Organic cation/anion/zwitterion transport",Xenobiotics,"Defective F9 variant does not activate FX","Defective F8 cleavage by th
rombin","Organic cation transport","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{PRSS1,TPSAB1}

> <broad_moa>
{"serine protease inhibitor"}

> <synonyms>
{"Gabexate mesylate",56974-61-9,56974619,"Gabexate mesilate","Gabexate (mesylate)","Gabexate monomethanesulfonate",FOY,"Gabexate Methanesulfonate","56974-61-9 (mesylate)","56974619 (mesylate)",CHEMBL1
398351,MFCD00210299,UNII-E3Q07L0649,UNIIE3Q07L0649,NCGC00017121-01,NCGC0001712101,"ethyl 4-((6-guanidino","ethyl 4((6guanidino",T0372,SAM001246730,Prestw-1008,CPD000058918}

> <pdid>
PD013178

> <targets>
{Factor Xa,Proteasome}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{42080,6604561}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.8946   -3.3802    0.0000 N   0  0
   11.5955   -2.6303    0.0000 C   0  0
   11.5955   -1.1302    0.0000 C   0  0
   10.2965   -0.3803    0.0000 C   0  0
    8.9975   -1.1303    0.0000 C   0  0
    7.6992   -0.3772    0.0000 C   0  0
    6.3989   -1.1249    0.0000 O   0  0
    7.7014    1.1228    0.0000 O   0  0
    8.9975   -2.6303    0.0000 C   0  0
    7.6984   -3.3803    0.0000 O   0  0
   10.2965   -3.3803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 21 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22611

> <plate>
PLATE 001

> <well>
E4

> <supplier_cmpd_name>
Pasiniazid

> <ctcr_id>
6510

> <supplier_cmpd_id>
T0441

> <smiles>
NNC(=O)c1ccncc1.Nc2ccc(C(O)=O)c(O)c2

> <pd_targets>
{RORC,ALDH1A1,MAPT,KDM4E}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Nuclear receptor",Oxidoreductase,Eraser,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hormone re
ceptor subfamily 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System","RNA Polymerase II Transcription","Biological oxidations","Transmission across Chemical Synapses","Generic Transcription Pathway","Phase
 I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Transcriptional regulation by RUNX3","Ethanol oxidation","Activation of NMDA receptors and posts
ynaptic events","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pasiniazid,2066-89-9,2066899,Pasiniazide,"Pasiniazid (INN:DCF)",UNII-83J17CN0MN,UNII83J17CN0MN,"Isoniazid 4-aminosalicylate","Isoniazid 4aminosalicylate","Aminosalicylic acid mixture with Isoniazid",
83J17CN0MN,"isonicotinohydrazide 4-amino-2-hydroxybenzoate","isonicotinohydrazide 4amino2hydroxybenzoate","Isonicotinic acid hydrazide compound",T0441,S4404}

> <pdid>
PD000992

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16367}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11  2  1  0
 11 12  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22612

> <plate>
PLATE 001

> <well>
E5

> <supplier_cmpd_name>
Inositol

> <ctcr_id>
1106

> <supplier_cmpd_id>
T0421

> <smiles>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <pd_targets>
{LMNA,APP,CDIPT}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Immune System",Metabolism,"Inn
ate Immune System","Metabolism of lipids","Toll-like Receptor Cascades","Phospholipid metabolism","Toll Like Receptor 5 (TLR5) Cascade","Glycerophospholipid biosynthesis","MyD88 cascade initiated on p
lasma membrane","Synthesis of PI","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{CDIPT}

> <broad_moa>
{"insulin sensitizer"}

> <synonyms>
{inositol,myo-inositol,myoinositol,Scyllo-inositol,Scylloinositol,Muco-Inositol,MucoInositol,epi-Inositol,epiInositol,Allo-inositol,Alloinositol,i-Inositol,iInositol,meso-Inositol,mesoInositol,87-89-8
,87898,Neo-inositol,Neoinositol,1D-Chiro-inositol,1DChiroinositol,1L-Chiro-inositol,1LChiroinositol,cis-Inositol,cisInositol,Myoinositol,D-chiro-Inositol,DchiroInositol,643-12-9,643129,488-59-5,488595
,Scyllitol,D-(+)-chiro-Ino,D(+)chiroIno,T0421,1500352,Inositol,INOSITOL}

> <pdid>
PD001929

> <targets>
{}

> <classes>
{"growth factor"}

> <pubchem_cids>
{892}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    6.0333   -7.4056    0.0000 C   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4065   -6.3489    0.0000 O   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 15 22  1  0
 22 23  1  0
 22 24  2  0
 24 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22613

> <plate>
PLATE 001

> <well>
E6

> <supplier_cmpd_name>
Linezolid

> <ctcr_id>
3583

> <supplier_cmpd_id>
T0391

> <smiles>
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2

> <pd_targets>
{SKA,MAOA,LMNA,SDHA,MAOB,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Kinase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Phase I - Functionalization of compounds","M Phase","P
yruvate metabolism and Citric Acid (TCA) cycle","Fatty acid metabolism","Amine Oxidase reactions","Mitotic Metaphase and Anaphase","Citric acid cycle (TCA cycle)","Arachidonic acid metabolism","Biogen
ic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Mitotic Anaphase","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nuclear Envelope (NE) Reassembly","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{linezolid,165800-03-3,165800033,Zyvox,Zyvoxid,PNU-100766,PNU100766,U-100766,U100766,Zyvoxam,"PNU 100766","U 100766",C16H20FN3O4,UNII-ISQ9I6J12J,UNIIISQ9I6J12J,CHEMBL126,ISQ9I6J12J,CHEBI:63607,"Linezo
lid, 98",MFCD00937825,"U-100,766","U100,766",ZLD,Zivoxid,Zyvoxa,SMR000466335,"Zyvox (TN)","HSDB 7478",T0391,SAM001246624,Prestw-1429,Linezolid,CPD000466335}

> <pdid>
PD001291

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{441401}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 27  0  0  0  0            999 V2000
   24.1049   -1.8584    0.0000 H   0  3
   21.6049   -1.8584    0.0000 H   0  3
   19.1049   -1.8584    0.0000 O   0  0
   16.6049   -1.8584    0.0000 O   0  0
   14.1049   -1.8584    0.0000 Cl  0  5
   11.6049   -1.8584    0.0000 Cl  0  5
    9.1049   -5.2344    0.0000 C   0  0
    9.1018   -3.7344    0.0000 C   0  0
    7.8010   -2.9858    0.0000 N   0  0
    6.5010   -3.7358    0.0000 C   0  0
    5.2018   -2.9862    0.0000 C   0  0
    7.7980   -1.4850    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 Cl  0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5181    0.0000 O   0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 27 21  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30 13  1  0
 30 31  1  0
M  CHG  4   1   1   2   1   5  -1   6  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22614

> <plate>
PLATE 001

> <well>
E7

> <supplier_cmpd_name>
Amodiaquine hydrochloride

> <ctcr_id>
364

> <supplier_cmpd_id>
T0381

> <smiles>
[H+].[H+].O.O.[Cl-].[Cl-].CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O

> <pd_targets>
{HIF1A,LEF,CYP2D6,CYP2J2,CYP2C9,CYP3A4,CYP2C8,CYP2C19,CYP1A2,KCNH2,REP,ABCB11,HNMT,HPSE,GAA,APP}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel",Transporter,"Membrane receptor",Protease,"Cytochrome P450","Voltage-gated ion channel",Transferase,"Primary active transporter",Hydrolase,"Metallo protease
","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Potassium channels","ATP-binding cassette","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 
family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Voltage-gated potassium channel","ABCB subfamily","Metallo protease M34 family","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochr
ome P450 3A4","Cytochrome P450 2C8","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Other protein targets",Transporters,"Cytochrome P450","Voltage-gated ion channels","Anti-infective targets","ATP-binding cassette transporter family","3.2.1.- Glycosidases","C
YP2 family: drug metabolising subset","CYP3 family","CYP1 family","Potassium channels","Viral protein targets","ABCB subfamily","Voltage-gated potassium channels","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Disease,Metabolism,"Muscle contraction","Immune System","Cellular responses to stress","Infectious disease","Biological oxidations","Metabolism of lipids","Ca
rdiac conduction","Metabolism of amino acids and derivatives","Metabolism of carbohydrates","Diseases of metabolism","Innate Immune System","Cellular response to hypoxia","Uptake and actions of bacter
ial toxins","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 3 - rapid repolarisation","SARS-CoV Infections","Metabolism of steroids","Sele
noamino acid metabolism","Glycosaminoglycan metabolism","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","
Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","SARS-CoV-1 Infection","SARS-CoV-2 Infection","Bile acid and bile salt metaboli
sm","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Heparan sulfate/heparin (HS-GAG) metabolism","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Cascade",Xenobiotics,"Fatty acids","Bios
ynthesis of maresins","SARS-CoV-1 Genome Replication and Transcription","SARS-CoV-2 Genome Replication and Transcription","Synthesis of bile acids and bile salts","HS-GAG degradation","Glycogen storag
e disease type II (GAA)","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replica
tion of the SARS-CoV-1 genome","Replication of the SARS-CoV-2 genome","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","TAK1 activates NFkB by phosphorylation and activation of I
KKs complex"}

> <broad_targets>
{HNMT}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{RESTW30,CHEBI:50652,AKOS026749883,"Amodiaquinium dihydrochloride dihydrate","Amodiaquin dihydrochloride dihydrate",6398-98-7,6398987,"Amodiaquine dihydrochloride dihydrate","Amodiaquine HCl",UNII-K6P
W2S574L,UNIIK6PW2S574L,"Amodiaquin HCl hydrate",K6PW2S574L,"Amodiaquine hydr",T0381,Prestw-309,"Amodiaquine hydrochloride"}

> <pdid>
PD009890

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{24906321,517313,64646}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22615

> <plate>
PLATE 001

> <well>
E8

> <supplier_cmpd_name>
D-Mannitol

> <ctcr_id>
3567

> <supplier_cmpd_id>
T0414

> <smiles>
OCC(O)C(O)C(O)C(O)CO

> <pd_targets>
{L3MBTL1,LMNA,RORC}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Reader,"Methyl-lysine/arginine binding protein","MBT domain","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear h
ormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Methylation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Transcription
al regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{MANNITO,Hexitol,"hexane-1,2,3,4,5,6-hexol","hexane1,2,3,4,5,6hexol","hexane-1,2,3,4,5,6-hexaol","hexane1,2,3,4,5,6hexaol",Allodulcitol,Mannitol;Mannite,45007-61-2,45007612,Sorbitol;D-Glucitol,Sorbito
l;DGlucitol,DL-Mannitol,DLMannitol,"SORBITOL, (D)",Sorbit,Sorbo,Hexahydroxyhexane,NSC1944,NSC9256,"Dulcitol; Melampyrit; NSC 1944",NSC25944,Res,S2381,D-Mannitol}

> <pdid>
PD000463

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{453}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 10  0  0  0  0            999 V2000
   12.7999    1.1254    0.0000 Na  0  3
    1.3000    2.2500    0.0000 O   0  5
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7989    1.5002    0.0000 O   0  5
   10.2999    1.1254    0.0000 Na  0  3
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
M  CHG  4   1   1   2  -1  12  -1  13   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22616

> <plate>
PLATE 001

> <well>
E9

> <supplier_cmpd_name>
Eprodisate disodium

> <ctcr_id>
10925

> <supplier_cmpd_id>
T0382

> <smiles>
[Na+].[O-]S(=O)(=O)CCCS(=O)(=O)[O-].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Eprodisate disodium",36589-58-9,36589589,"Eprodisate sodium","Disodium 1,3-Propanedisulfonate","Disodium 1,3Propanedisulfonate",NC-503,NC503,"Disodium propane-1,3-disulfonate","Disodium propane1,3di
sulfonate",Kiacta,"1,3-Propanedisulfonic acid disodium salt","1,3Propanedisulfonic acid disodium salt","1,3-Propanedisulfonic acid, disodium salt","1,3Propanedisulfonic acid, disodium salt",Eprodisat,
T0382}

> <pdid>

> <targets>
{SAA}

> <classes>
{Others}

> <pubchem_cids>
{6451143}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    1.8949   -4.8318    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0  2  0  0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 12  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22617

> <plate>
PLATE 001

> <well>
E10

> <supplier_cmpd_name>
Dicurone

> <ctcr_id>
10927

> <supplier_cmpd_id>
T0434

> <smiles>
O=C[C@H](O)[C@@H]1[C@H](O)[C@H](O)C(=O)O1

> <pd_targets>
{CTDSP1,DNMT1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Phosphatase,Writer,"Protein Phosphatase","DNA methyltransferase","Serine/threonine protein phosphatase"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D-Glucurono-3,6-lactone","DGlucurono3,6lactone",glucuronolactone,32449-92-6,32449926,GLUCUROLACTONE,"D-Glucurono-6,3-lactone","DGlucurono6,3lactone",Glucurone,"D-Glucuronic acid lactone","DGlucuroni
c acid lactone","Glucurono-6,3-lactone","Glucurono6,3lactone","d(+)-glucurono-3,6-lactone","d(+)glucurono3,6lactone",Glucuronosan,Dicurone,"D-Glucofuranuronic acid","DGlucofuranuronic acid",gamma-lact
on,gammalacton,T0434}

> <pdid>
PD013688

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{92283}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    9.2502   -0.6546    0.0000 Cl  0  0
   -6.5334   -1.6407    0.0000 O   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -5.3236    0.7390    0.0000 N   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
    1.5008   -0.0031    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    3.7501   -1.3070    0.0000 C   0  0
    4.5002   -2.6060    0.0000 C   0  0
    6.0002   -2.6061    0.0000 C   0  0
    6.7502   -1.3070    0.0000 C   0  0
    6.0003   -0.0080    0.0000 C   0  0
    4.5003   -0.0080    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -3.8909   -1.2065    0.0000 O   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  1  0
 18 19  1  0
 19  6  1  0
  6 20  1  0
 20  3  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22618

> <plate>
PLATE 001

> <well>
E11

> <supplier_cmpd_name>
Fenspiride hydrochloride

> <ctcr_id>
638

> <supplier_cmpd_id>
T0383

> <smiles>
Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1

> <pd_targets>
{KMT2A,NFO,MAPT,LMNA,CYP2D6,CHRM1,TSHR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Other nuclear protein","Membrane receptor",Reader,Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor",Bromodomain,"Cytochrome P4
50 family 2","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Monoamine receptor","Glycohormone receptor","Cytochrome P450 2D6","Acetylcholine 
receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","2.1.1.43 Histone methyltransferases (HMTs)","CYP2 family: drug metabolising subset","Acetylcholine rec
eptors (muscarinic)","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Cell Cycle",Metabolism,"Signal Transduction",Disease,"RNA Polymerase II Transcription","Transmission across Chemical Synapses",Mitotic,"Biological
 oxidations","Signaling by GPCR","Infectious disease","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Phase I - Functionalization of compou
nds","GPCR ligand binding","Leishmania infection","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Cytochrome P450 - arran
ged by substrate type","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NM
DA receptor activation events","Mitotic Anaphase",Xenobiotics,"Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Activation of AMPK downstream of NM
DARs","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformat
ion"}

> <broad_targets>
{}

> <broad_moa>
{bronchodilator}

> <synonyms>
{"Fenspiride hydrochloride","Fenspiride HCl",5053-08-7,5053087,"Fenspiride (Hydrochloride)","JP 428",NDR-5998A,NDR5998A,NAT-333,NAT333,"8-(2-Phenylethyl)-1-oxa-3,8-diazaspiro(4.5)decan-2-one hydrochlo
ride","8(2Phenylethyl)1oxa3,8diazaspiro(4.5)decan2one hydrochloride",UNII-832NBX878V,UNII832NBX878V,Decaspiride,"Fenspiride hydroch",T0383,1501021,Prestw-213,"FENSPIRIDE HYDROCHLORIDE"}

> <pdid>
PD009425

> <targets>
{}

> <classes>
{antiinflammatory,bronchodilator}

> <pubchem_cids>
{68626,118307188}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0971    0.7409    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -11.6971    0.7364    0.0000 C   0  0
  -11.8298   -0.7450    0.0000 N   0  0
  -13.2959   -1.0620    0.0000 N   0  0
  -14.0504    0.2345    0.0000 N   0  0
  -13.0506    1.3527    0.0000 N   0  0
  -13.3590    2.8214    0.0000 C   0  0
  -12.3278    3.9034    0.0000 C   0  0
  -12.7516    5.3423    0.0000 C   0  0
  -14.2097    5.6947    0.0000 C   0  0
  -15.2438    4.6082    0.0000 C   0  0
  -14.8200    3.1693    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  7 24  2  0
 24 25  1  0
 25 26  2  0
 26  5  1  0
 26 27  1  0
 27  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22619

> <plate>
PLATE 001

> <well>
F2

> <supplier_cmpd_name>
Cilostazol

> <ctcr_id>
882

> <supplier_cmpd_id>
T0462

> <smiles>
O=C1CCc2cc(OCCCCc3nnnn3C4CCCCC4)ccc2N1

> <pd_targets>
{LMNA,TSHR,MAPK1,THPO,CYP3A4,PMP22,NPSR1,PDE3A,NFO,CYP2C9,CYP1A2,PDE3B,KMT2A,MEN1,RORC,ALDH1A1,BLM,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ABCC4}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Ion channel",Transporter,"Family A G protein-coupled receptor",Kinase,"Cytochr
ome P450",Phosphodiesterase,Hydrolase,Reader,"Nuclear receptor",Oxidoreductase,"Voltage-gated ion channel","Primary active transporter","Peptide receptor (family A GPCR)","Protein Kinase","Cytochrome 
P450 family 3","Phosphodiesterase 3","Cytochrome P450 family 2","Cytochrome P450 family 1",Bromodomain,"Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","ATP-binding cassette","Gl
ycohormone receptor","CMGC protein kinase group","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Phosphodiesterase 3A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Nu
clear hormone receptor subfamily 1 group F","Phosphodiesterase 3B","ABCC subfamily","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P4
50 1A1","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Cyclic nucleotide turnover/signalling","Nuclear hormone receptors","ATP-binding cassette transpo
rter family","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Neuropeptide S receptor",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CYP2 family: 
drug metabolising subset","CYP1 family","1F. Retinoic acid-related orphans","ABCC subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Immune System",Hemostasis,Metabolism,"Developmental Biology","Signal Transduction","Gene expression (Transcription)","DNA Repair",Mitotic,"Infectious disease","Innate Immune Sys
tem","Platelet activation","signaling and aggregation","Metabolism of lipids","Nervous system development","Signaling by GPCR","Biological oxidations","RNA Polymerase II Transcription","Signaling by R
eceptor Tyrosine Kinases","DNA Double-Strand Break Repair","M Phase","Leishmania infection","Toll-like Receptor Cascades","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolv
ing mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","Phase I - Functionalization of compounds","Generic Transcription Pathway","Signalin
g by Insulin receptor","Homology Directed Repair","Response to elevated platelet cytosolic Ca2+","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5)
 Cascade","Biosynthesis of DHA-derived SPMs","G alpha (s) signalling events","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Insulin receptor signalling cascade",
"Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Platelet degranulation","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite 
infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","IRS-mediated signalling","HDR through Homologous Re
combination (HRR)","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic
 amines can be N-hydroxylated or N-dealkylated by CYP1A2","PI3K Cascade","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events me
diated by MAP kinases","PKB-mediated events","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","PDE3B signalling","ERKs are inactivated"}

> <broad_targets>
{PDE3A,PDE3B}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{cilostazol,73963-72-1,73963721,Pletal,Cilostazole,Pletaal,OPC-13013,OPC13013,Cilostazolum,"Cilostazolum (INN-Latin)","Cilostazolum (INNLatin)","OPC 13013","OPC 21",OPC-21,OPC21,"6-(4-(1-cyclohexyltet
razol-5-yl)butoxy)-3,4-dihydro-1H-quinolin-2-one","6(4(1cyclohexyltetrazol5yl)butoxy)3,4dihydro1Hquinolin2one",C20H27N5O2,6-(4-(1-Cyclohexyl-1H-tetrazol-5-,6(4(1Cyclohexyl1Htetrazol5,T0462,1505230,Pre
stw-587,Cilostazol,CILOSTAZOL}

> <pdid>
PD000554

> <targets>
{Autophagy,Phosphodiesterase (PDE)}

> <classes>
{phosphodiesterase inhibitor,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2754}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    6.5271   -5.6548    0.0000 O   0  0
    5.1017   -6.1219    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    1.2525   -5.6365    0.0000 O   0  0
    3.1332   -7.5416    0.0000 N   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.5111   -8.7640    0.0000 C   0  0
    5.0018  -10.1696    0.0000 C   0  0
    5.9683  -11.3167    0.0000 C   0  0
    7.4450  -11.0533    0.0000 C   0  0
    7.9552   -9.6427    0.0000 C   0  0
    6.9887   -8.4956    0.0000 C   0  0
    2.2469   -8.7527    0.0000 C   0  0
    0.7527   -8.7026    0.0000 C   0  0
   -0.0396   -9.9763    0.0000 C   0  0
    0.6673  -11.2993    0.0000 C   0  0
    2.1665  -11.3486    0.0000 C   0  0
    2.9588  -10.0749    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22620

> <plate>
PLATE 001

> <well>
F3

> <supplier_cmpd_name>
Sulfinpyrazone

> <ctcr_id>
6186

> <supplier_cmpd_id>
T0435

> <smiles>
O=C1C(CC[S](=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4

> <pd_targets>
{FPR1,HPGD,KDM4E,LMNA,FFP,ALOX12,CYP3A4,RORC,ABCB11,HSD17B10,SLC22A12,ALDH1A1,CYP2C9,MAPT,KMT2A,MEN1,TGR,NAPRT,ABCC2,ABCC1,NR1I2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor",Transporter,"Other cytosolic protein","Family A G protein-coupled receptor",Eraser,Transferase,"Cytoch
rome P450","Nuclear receptor","Primary active transporter",Oxidoreductase,"Electrochemical transporter",Reader,Ligase,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3"
,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","SLC superfamily of solute carriers","Cytochrome P450 family 2",Bromodomain,"N-formyl methionyl peptide receptor","Jumonji domain-contain
ing","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","SLC22 family of organic cation and anion transporters","Cytochrome P450 family 2C","ABCC subfamily","N
uclear hormone receptor subfamily 1 group I","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group I member 2"
}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","ATP-binding cassette transporter family
","SLC superfamily of solute carriers","Formylpeptide receptors","Prostaglandin synthases","1.14.11.- Histone demethylases",Lipoxygenases,"CYP3 family","1F. Retinoic acid-related orphans","ABCB subfam
ily","SLC22 family of organic cation and anion transporters","CYP2 family: drug metabolising subset","ABCC subfamily","1I. Vitamin D receptor-like receptors","Urate transporter"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cell Cycle","Gene expression (Transcription)","Transport of small molecules","Neuronal System",Disease,"Metabolism of proteins","Signaling by GPCR","Metabolism of li
pids",Mitotic,"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","Biological oxidations","Transmission across Chemical Synapses","Meta
bolism of vitamins and cofactors","Disorders of transmembrane transporters","Post-translational protein modification","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)",
"M Phase","Generic Transcription Pathway","Metabolism of steroids","Branched-chain amino acid catabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Phase I - Functi
onalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of water-soluble vitamins and cofactors","ABC transporter disorders","Fatty acid metabolism",SUM
Oylation,"Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Bile acid 
and bile salt metabolism","Organic cation/anion/zwitterion transport","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Nicotin
ate metabolism","Defective ABCC2 causes DJS","Arachidonic acid metabolism","SUMO E3 ligases SUMOylate target proteins","Peptide ligand-binding receptors","Biosynthesis of D-series resolvins","Mitotic 
Anaphase","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","Organic anion transport",Xenobiotics,"
Post NMDA receptor activation events","Nicotinamide salvaging","Synthesis of Leukotrienes (LT) and Eoxins (EX)","SUMOylation of intracellular receptors","Formyl peptide receptors bind formyl peptides 
and many other ligands","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxychole
sterol","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ABCC1,FPR1,SLC22A12}

> <broad_moa>
{"uricosuric blocker"}

> <synonyms>
{sulfinpyrazone,57-96-5,57965,Sulphinpyrazone,(+/-)-SULFINPYRAZONE,(+/)SULFINPYRAZONE,Anturane,Sulfinpyrazon,Anturan,Diphenylpyrazone,Sulfoxyphenylpyrazolidine,Anturanil,Anturidin,Enturen,Anturano,"1,
2-Diphenyl-4-(2-(phenylsulfinyl)ethyl)pyrazolidine-3,5-dione","1,2Diphenyl4(2(phenylsulfinyl)ethyl)pyrazolidine3,5dione",Sulfinpy,T0435,SAM002554932,1500554,Prestw-290,Sulfinpyrazone,CPD000058991,SULF
INPYRAZONE}

> <pdid>
PD001742

> <targets>
{}

> <classes>
{uricosuric}

> <pubchem_cids>
{5342}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22621

> <plate>
PLATE 001

> <well>
F4

> <supplier_cmpd_name>
Edaravone

> <ctcr_id>
10930

> <supplier_cmpd_id>
T0407

> <smiles>
CC1=NN(C(=O)C1)C1=CC=CC=C1

> <pd_targets>
{ALDH1A1,RORC,KMT2A,MEN1,LEF,KDM4E,TSHR,CYP3A4,DNAB,RECA,GAA,MAPT,ALOX15,CYP1A2,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor","Other cytosolic protein",Oxidoreductase,"Nuclear receptor",Reader,Protease,Eraser,"Family A G protein-coupled receptor","Cyto
chrome P450",Hydrolase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Metallo protease","Lysine demethylase","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 
1","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Jumonji domain-containing","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclear hormo
ne receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","Eicosanoid turnover","1F. Retinoic acid-related orp
hans","2.1.1.43 Histone methyltransferases (HMTs)","1.14.11.- Histone demethylases","Glycoprotein hormone receptors","CYP3 family",Lipoxygenases,"CYP1 family",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Neuronal System","Biological oxidations","RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Diseases of metabolism","
Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Leishmania infection","Biosynthesis of speci
alized proresolving mediators (SPMs)","Diseases of carbohydrate metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Ethanol oxidation","Transcriptional regulation by RUNX3",
"Transcriptional regulation by RUNX1","Uptake and function of anthrax toxins","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Activation of NM
DA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","RUNX3 Regulates Immune Response and Cell Migration","RUNX1 regulates genes invo
lved in megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Glycogen storage disease type II (GAA)","P
ost NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstr
eam of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{edaravone,89-25-8,89258,3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE,3METHYL1PHENYL2PYRAZOLIN5ONE,1-Phenyl-3-methyl-5-pyrazolone,1Phenyl3methyl5pyrazolone,Norphenazone,Radicut,MCI-186,MCI186,Methylphenylpyraz
olone,"Developer Z",Norantipyrine,Phenylmethylpyrazolone,"C.I. Developer 1","Phenyl methyl pyrazolone",3-Methyl-1-,3Methyl1,T0407,Edaravone}

> <pdid>
PD000969

> <targets>
{Free radical scavengers,Apoptosis,MMP}

> <classes>
{oxidation-reduction,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4021}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -5.5256   -1.6335    0.0000 O   0  0
   -4.0633   -1.9675    0.0000 C   0  0
   -3.6213   -3.4009    0.0000 C   0  0
   -2.1589   -3.7348    0.0000 C   0  0
   -1.1386   -2.6354    0.0000 C   0  0
   -1.5805   -1.2020    0.0000 C   0  0
   -3.0429   -0.8680    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.7920   -4.3744    0.0000 C   0  0
   -0.1952   -5.5038    0.0000 C   0  0
    0.2894   -6.9234    0.0000 C   0  0
    1.7610   -7.2136    0.0000 C   0  0
    2.2455   -8.6332    0.0000 O   0  0
    2.7482   -6.0842    0.0000 C   0  0
    2.2637   -4.6646    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 12  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22622

> <plate>
PLATE 001

> <well>
F5

> <supplier_cmpd_name>
Phenolphthalein

> <ctcr_id>
4585

> <supplier_cmpd_id>
T0017

> <smiles>
Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4

> <pd_targets>
{KMT2A,MEN1,GPR55,THYA,SLC12A5,TYMS,ALDH1A1,MAPT,LEF,ESR2,TSHR,HSD17B10,CYP3A4,ESR1,LMNA,ALOX15,GAA,TGR}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Transporter,"Other cytosolic protein","Transcription factor","Other nuclear protein",Reader,"Family A G protein-coupled receptor",Transferase,"Electr
ochemical transporter",Oxidoreductase,Protease,"Nuclear receptor","Cytochrome P450",Hydrolase,Bromodomain,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Metallo protea
se","Nuclear hormone receptor subfamily 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Lipid-like ligand receptor (family A GPCR)","SLC12 family of cation-coupled chloride transport
ers","Metallo protease MAE clan","Nuclear hormone receptor subfamily 3 group A","Glycohormone receptor","Cytochrome P450 family 3A","Lysophosphatidylinositol receptor","Metallo protease M34 family","N
uclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","2.1.1.- Methyltransferases","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","3.2
.1.- Glycosidases","Chromatin modifying enzymes","Orphan and other 7TM receptors","SLC12 family of cation-coupled chloride transporters","Steroid hormone receptors","Glycoprotein hormone receptors","C
YP3 family",Lipoxygenases,"2.1.1.43 Histone methyltransferases (HMTs)","Class A Orphans","3A. Estrogen receptors"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules","Cell Cycle",Metabolism,"Neuronal System",Disease,"Gene expression (Transcription)","Signaling by GPCR","SLC-mediated transmembrane transport",Mit
otic,"Biological oxidations","Transmission across Chemical Synapses","Infectious disease","Intracellular signaling by second messengers","Metabolism of amino acids and derivatives","Metabolism of lipi
ds","RNA Polymerase II Transcription","Diseases of metabolism","GPCR downstream signalling","Transport of inorganic cations/anions and amino acids/oligopeptides","Mitotic G1 phase and G1/S transition"
,"Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","PIP3 activates AKT signaling","Leishmania infect
ion","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","M Phase","Diseases of carbohydrate metabolism","G alpha (i) sig
nalling events","Cation-coupled Chloride cotransporters","G1/S Transition","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Negative 
regulation of the PI3K/AKT network","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX1","Mitotic Metaphase and Anaphase","Biosynthesis of
 DPA-derived SPMs","Glycogen storage diseases","G1/S-Specific Transcription","Post NMDA receptor activation events",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response favouri
ng Leishmania parasite infection","Biosynthesis of maresins","RUNX1 regulates estrogen receptor mediated transcription","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Glycogen storage disease type 
II (GAA)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","B
iosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{UGT1A9}

> <broad_moa>
{"indicator dye"}

> <synonyms>
{phenolphthalein,77-09-8,77098,Phthalimetten,Euchessina,Phthalin,Espotabs,Phenolax,Koprol,Laxogen,Trilax,Purga,Spulmako-lax,Spulmakolax,"Feen-A-Mint Gum","FeenAMint Gum",Purgen,"3,3-Bis(4-hydroxypheny
l)phthalide","3,3Bis(4hydroxyphenyl)phthalide","3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone","3,3Bis(4hydroxyphenyl)1(3H)isobenzofuranone",Alophen,Dox,T0017,1500480,Phenolphthalein,PHENOLPHTHALEIN
}

> <pdid>
PD001805

> <targets>
{Others}

> <classes>
{cathartic,Others}

> <pubchem_cids>
{4764}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22623

> <plate>
PLATE 001

> <well>
F6

> <supplier_cmpd_name>
Mercaptopurine

> <ctcr_id>
3739

> <supplier_cmpd_id>
T0010

> <smiles>
S=C1NC=Nc2nc[nH]c12

> <pd_targets>
{ALDH1A1,FFP,ALD,PNP}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase}

> <pathway_chembl>
{Enzymes,"2.4.2.1 Purine-nucleoside phosphorylase"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of nucleotides","Phase I - Functionalization of compounds","Nucleobase catabolism","Ethanol oxidation","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW146,6-Mercaptopurine,6Mercaptopurine,mercaptopurine,50-44-2,50442,Purinethol,Mercapurin,6-Thiopurine,6Thiopurine,Leukerin,Leupurin,Mercaleukin,7H-purine-6-thiol,7Hpurine6thiol,6-Thioxopurine,6Th
ioxopurine,Puri-Nethol,PuriNethol,Ismipur,Mern,6-Thiohypoxanthine,6Thiohypoxanthine,6-Mercaptopurin,6Mercaptopurin,6-Purinethiol,6Purinethiol,Purimethol,Purinethiol,6-MP,6MP,1,755,NSC755,SAM002589937,
1500387,Prestw-1469,"NSC 755
NSC 755",Mercaptopurine,CPD000544948,MERCAPTOPURINE}

> <pdid>
PD001959

> <targets>
{}

> <classes>
{antineoplastic,Anti-metabolite,"purine antimetabolite"}

> <pubchem_cids>
{667490}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12  9  0  0  0  0            999 V2000
   12.7999    1.1254    0.0000 H   0  3
   10.2999    1.1254    0.0000 Cl  0  5
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7989    1.5002    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22624

> <plate>
PLATE 001

> <well>
F7

> <supplier_cmpd_name>
Heptaminol hydrochloride

> <ctcr_id>
5267

> <supplier_cmpd_id>
T0045

> <smiles>
[H+].[Cl-].CC(N)CCCC(C)(C)O

> <pd_targets>
{CACNA1C}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated calcium channel"}

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

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","NCAM signaling for neurite out-growth","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{vasoconstrictor}

> <synonyms>
{AKOS026749772,"Heptaminol hydrochloride",543-15-7,543157,"543 15 7","6-Amino-2-methyl-2-heptanol hydrochloride","6Amino2methyl2heptanol hydrochloride","6 Amino 2 methyl 2 heptanol hydrochloride","Arc
or tropfen","Heptaminol (hydr",1503218,Prestw-15,"HEPTAMINOL HYDROCHLORIDE"}

> <pdid>
PD013342

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{74764362,10969}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 24  0  0  0  0            999 V2000
   11.5023   -4.1328    0.0000 H   0  3
    9.0023   -4.1328    0.0000 Cl  0  5
    6.4851   -9.7648    0.0000 C   0  0
    6.4868   -8.2648    0.0000 C   0  0
    5.1884   -7.5121    0.0000 N   0  0
    3.8860   -8.2579    0.0000 C   0  0
    2.5891   -7.5042    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 O   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22625

> <plate>
PLATE 001

> <well>
F8

> <supplier_cmpd_name>
Adiphenine hydrochloride

> <ctcr_id>
4282

> <supplier_cmpd_id>
T0072

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

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

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

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

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

> <broad_targets>
{CHRNA1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

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

> <pdid>
PD013363

> <targets>
{}

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

> <pubchem_cids>
{657315,5763,44655968}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8029    2.9887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 20  5  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22626

> <plate>
PLATE 001

> <well>
F9

> <supplier_cmpd_name>
Pentoxifylline

> <ctcr_id>
2338

> <supplier_cmpd_id>
T0070

> <smiles>
Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12

> <pd_targets>
{CHRM1,ACHE,LMNA,CHIT1,TSHR,IMPA1,CYP1A2,ADORA2B,PMP22,RXFP1,PDE4A,PDE4B,PDE4C,PDE4D,NFO,TNF,NFKB1,CHIB1,PDE10A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE5A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE7A,PDE7
B,PDE8A,PDE8B,PDE9A,ADORA2A,ADORA1,NT5E}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Unclassified protein","Secreted protein","Other cytosolic protein","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450",Phosphodiester
ase,Phosphatase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Phosphodiesterase 4","Phosphodiesterase 1","Monoamine receptor","Glycohormone r
eceptor","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Phosphodiesterase 4A","Phosphodiesterase 1A","Acetylcholine receptor","
Cytochrome P450 1A1","Adenosine receptor","Relaxin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Acetylcholine turnover","Inositol phosphate turnover","Cytochrome P450","Adenosine turnover","Acetylcholine receptors (muscarinic)","Glycoprotein horm
one receptors","Inositol monophosphatase","CYP1 family","Adenosine receptors","Relaxin family peptide receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cell Cycle","Digestion and absorption",Disease,"Developmental Biology","Immune System","Signaling by GPCR","Metabolism of lipids",Mitotic,Digestion,"Infectious disea
se","Inositol phosphate metabolism","Biological oxidations","Nervous system development","Cytokine Signaling in Immune system","GPCR ligand binding","Phospholipid metabolism","M Phase","Digestion of d
ietary carbohydrate","Leishmania infection","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","
Signaling by Interleukins","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Cytochrome P450 - arran
ged by substrate type","Interleukin-10 signaling","Interleukin-1 family signaling","Cell recruitment (pro-inflammatory response)","Amine ligand-binding receptors","Synthesis of PC","Mitotic Anaphase",
"Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Interleukin-1 signaling","Nucleotide-like (purinergic) receptors","Purinergic signaling in leishmaniasis infection","M
uscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3
K8 (TPL2)-dependent MAPK1/3 activation","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADRA2B,NT5E,PDE10A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE7A,PDE7B,PDE8A,PDE8B,PDE9A,TNF}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{pentoxifylline,Trental,6493-05-6,6493056,Oxpentifylline,Pentoxifyllin,Torental,Pentoxyphylline,Dimethyloxohexylxanthine,Pentoxiphyllium,Vazofirin,Pentoxiphylline,Rentylin,"3,7-Dimethyl-1-(5-oxohexyl)
xanthine","3,7Dimethyl1(5oxohexyl)xanthine","BL 191",Pentoxyphyllin,3,7-Dihydro-3,7Dihydro3,T0070,NSC637086,SAM001247011,1503611,Prestw-196,"NSC 637086",Pentoxifylline,CPD000035998,PENTOXIFYLLINE}

> <pdid>
PD000975

> <targets>
{Autophagy,HIV,Phosphodiesterase (PDE)}

> <classes>
{bronchodilator,PDE inhibitor,vasodilator,Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4740}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22627

> <plate>
PLATE 001

> <well>
F10

> <supplier_cmpd_name>
Enoxolone

> <ctcr_id>
2151

> <supplier_cmpd_id>
T0036

> <smiles>
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O

> <pd_targets>
{PYGM,HSD11B1,LMNA,FFP,MAPT,CES2,PTPN1,ALD,PTPN11,AKR1B10,CYP3A4,HSD11B2,CES1,PTPN6,PRKCH,SLCO1B3,ALOX5,SLCO1B1,GLO1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein",Transporter,Transferase,Protease,Oxidoreductase,Hydrolase,Phosphatase,"Cytochrome P450",Kinase,"Electrochemical transporter",Lyase,"Cysteine p
rotease","Protein Phosphatase","Cytochrome P450 family 3","Protein Kinase","SLC superfamily of solute carriers","Cysteine protease CA clan","Tyrosine protein phosphatase","Cytochrome P450 family 3A","
AGC protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease C1A family","Cytochrome P450 3A4","AGC protein kinase PKC family","AGC protein kinase PKC et
a subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases",Phosphatases,"Cytochrome P450",Hydrolases,"Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Eicosanoid turnover","Protein tyrosine phosphatas
es non-receptor type (PTPN)","CYP3 family","AGC: Containing PKA",PKG,"PKC families","SLCO family of organic anion transporting polypeptides",Lipoxygenases,"Protein kinase C (PKC) family","Eta subfamil
y"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Immune System","Signal Transduction","Metabolism of carbohydrates","Metabolism of lipids",Mitotic,"Transmission across Che
mical Synapses","Biological oxidations","RNA Polymerase II Transcription","Innate Immune System","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","Signaling by GPCR","The c
itric acid (TCA) cycle and respiratory electron transport","Glycogen metabolism","Metabolism of steroids","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functio
nalization of compounds","Generic Transcription Pathway","Toll-like Receptor Cascades","Metabolism of fat-soluble vitamins","Biosynthesis of specialized proresolving mediators (SPMs)","Interferon Sign
aling","GPCR downstream signalling","Pyruvate metabolism and Citric Acid (TCA) cycle","Glycogen breakdown (glycogenolysis)","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Activatio
n of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","Toll Like Receptor 4 (TLR4) Cascade","Retinoid metabolism and transport","Biosynthesis of DHA-derived SPMs","Interfe
ron alpha/beta signaling","G alpha (z) signalling events","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","Pyruvate metabolism","Glucocorticoid biosynthesis","Mitotic Anaphase"
,"Post NMDA receptor activation events","MECP2 regulates neuronal receptors and channels","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Regulation of IFNA signaling","Recycling of bile 
acids and salts","Biosynthesis of DPAn-3 SPMs","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Biosynthesis of maresin-like SPMs","
Biosynthesis of DPAn-3-derived 13-series resolvins","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{HSD11B1}

> <broad_moa>
{"gap junction modulator"}

> <synonyms>
{Glycyrrhetin,"Uralenic acid",Arthrodont,Spectrum_000254,Spectrum000254,Spectrum-000254,"Spectrum 000254",SpecPlus_000869,SpecPlus000869,SpecPlus-000869,"SpecPlus 000869",Spectrum2_000464,Spectrum2000
464,Spectrum2-000464,"Spectrum2 000464",Spectr,1500990,ENOXOLONE}

> <pdid>
PD001522

> <targets>
{}

> <classes>
{antitussive,antiinflammatory,antibacterial}

> <pubchem_cids>
{5702287}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    5.1422   -5.3703    0.0000 C   0  0
    4.1252   -6.4729    0.0000 C   0  0
    4.5720   -7.9048    0.0000 O   0  0
    2.6611   -6.1428    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28  8  1  0
 28 12  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22628

> <plate>
PLATE 001

> <well>
F11

> <supplier_cmpd_name>
Cortisone acetate

> <ctcr_id>
4605

> <supplier_cmpd_id>
T0034

> <smiles>
CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@]12C

> <pd_targets>
{CHRM1,BLM,FNTA,FNTB,NR3C1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Family A G protein-coupled receptor",Transferase,"Nuclear receptor","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3"
,"Monoamine receptor","Nuclear hormone receptor subfamily 3 group C","Acetylcholine receptor","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Acetylcholine receptors (muscarinic)","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair","Gene expression (Transcription)","Signaling by GPCR","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","GPCR ligand binding","Homology Directed Re
pair","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","FOXO-mediated transcription","Amine ligand-b
inding receptors","HDR through Homologous Recombination (HRR)","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Muscarinic acetylcholine receptors","Homologous DNA Pai
ring and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"Cortisone (acetate)",Spectrum_000846,Spectrum000846,Spectrum-000846,"Spectrum 000846",Spectrum2_001136,Spectrum2001136,Spectrum2-001136,"Spectrum2 001136",Spectrum3_000364,Spectrum3000364,Spectrum3-
000364,"Spectrum3 000364",Spectrum4_000300,Spectrum4000300,Spectrum4-000300,"Spectrum4 000300",Spectrum5_000789,Spectrum5000789,Spectrum5-000789,"Spectrum5 000789",BSPBio_002087,BSPBio002087,BSPBio-00
2087,"BSPBio 002087",KBioGR_000860,KBioGR000860,KBioGR-000860,"KBioGR 000860",KBioSS_001326,KBioSS001326,KBioSS-001326,"KBioSS 001326",DivK1c_000006,DivK1c000006,DivK1c-000006,"DivK1c 000006",SPECTRUM
1500207,SPBio_001031,SPBio001031,SPBio-001031,"SPBio 001031",SCHEMBL10301195,HMS500A08,KBio1_000006,KBio1000006,KBio1-000006,"KBio1 000006",KBio2,1500207,"CORTISONE ACETATE"}

> <pdid>
PD002406

> <targets>
{}

> <classes>
{glucocorticoid}

> <pubchem_cids>
{5702028}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22629

> <plate>
PLATE 001

> <well>
G2

> <supplier_cmpd_name>
DL-Xylose

> <ctcr_id>
6136

> <supplier_cmpd_id>
T0032

> <smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{88673-EP2275417A2,88673EP2275417A2,88673-EP2284162A2,88673EP2284162A2,88673-EP2284163A2,88673EP2284163A2,88673-EP2301533A1,88673EP2301533A1,88673-EP2301919A1,88673EP2301919A1,88673-EP2305825A1,88673E
P2305825A1,DL-Xylose,DLXylose,aldehydo-D-xylose,aldehydoDxylose,(D)-XYLOSE,(D)XYLOSE,"(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal","(2R,3S,4R)2,3,4,5tetrahydroxypentanal",(+)-Xylose,(+)Xylose,D-xylo-pento
se,Dxylopentose,"Xylose (VAN)",41247-05-6,41247056,"FEMA N",T4786,T4882,T2S0461,T0032,1300048,D-(-)-Ribose,DL-Arabinose,D-Arabinose,XYLOSE}

> <pdid>
PD144372

> <targets>
{}

> <classes>
{"diagnostic aid"}

> <pubchem_cids>
{644160}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 10  7  0  0  0  0            999 V2000
   10.2000    1.1254    0.0000 H   0  3
    7.7000    1.1254    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  5
    5.1992    0.0004    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  4   1   1   2  -1   4   1   9  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22630

> <plate>
PLATE 001

> <well>
G3

> <supplier_cmpd_name>
Betaine hydrochloride

> <ctcr_id>
2145

> <supplier_cmpd_id>
T0019

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

> <pd_targets>
{TSHR,AMPC,ALDH1A1,LMNA,BHMT,BHMT2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,Transferase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Infectious disease","Biological oxidations",Mitotic,"Leishmania infection","Phase I - Functionalization of compounds","M Phase","Leishmania parasite growth and surviv
al","Ethanol oxidation","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","ADORA2B mediated anti-inflammatory cytokines productio
n","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Betaine hydrochloride",590-46-5,590465,"590 46 5","Betaine chloride",Pluchine,Acinorm,Acipepsol,Acidin,"Aciventral forte","Lycine hydrochloride",Acidogeno,Achylin,Acidol,"Betaine HCl",Cystadane,ACID
INE,Acidol-Pepsin,AcidolPepsin,1503007,"BETAINE HYDROCHLORIDE"}

> <pdid>
PD009238

> <targets>
{}

> <classes>
{hepatoprotectant,hypolipaemic,antiarteriosclerotic}

> <pubchem_cids>
{11545,521862,5702209}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 S   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
    5.1989    1.5002    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22631

> <plate>
PLATE 001

> <well>
G4

> <supplier_cmpd_name>
Taurine

> <ctcr_id>
4280

> <supplier_cmpd_id>
T0022

> <smiles>
NCC[S](O)(=O)=O

> <pd_targets>
{LMNA,BLM,GLRA1,GRIN2B,GLRA2,GLRA3,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GABBR1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Ion channel","Membrane receptor",Protease,"Ligand-gated ion channel","Family C G protein-coupled receptor","Cysteine protease","Glycine receptor","Ionotropic glutamate
 receptor","GABA-A receptor","Small molecule receptor (family C GPCR)","Cysteine protease CA clan","NMDA receptor","Neurotransmitter receptor (family C GPCR)","Cysteine protease C1A family","GABA-B re
ceptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Ligand-gated ion channels","G protein-coupled receptors","Glycine receptors","Ionotropic glutamate receptors","GABA<sub>B</sub> receptors"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Neuronal System",Mitotic,"DNA Double-Strand Break Repair","Transmission across Chemical Synapses","M Phase","Homology Directed Repair","Neurotransmitter receptors and posts
ynaptic signal transmission","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","GABA
 receptor activation","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","GABA B receptor activation","Nuclear Envelope (NE) Reassembly","Homologous
 DNA Pairing and Strand Exchange","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Activation of GABAB receptors","Initiation of Nuclear Envelope (NE) Reformation","
Presynaptic phase of homologous DNA pairing and strand exchange","Ras activation upon Ca2+ influx through NMDA receptor","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{"taurine zwitterion","aminoetylsulphonic acid","ethylaminesulphonic acid",2-ammonioethanesulfonate,2ammonioethanesulfonate,2-azaniumylethane-1-sulfonate,2azaniumylethane1sulfonate,CHEBI:507393,SBB061
255,AKOS025117017,ST51047292,taurine,"2-aminoethanesulfonic acid","2aminoethanesulfonic acid",107-35-7,107357,L-Taurine,LTaurine,Ethanesulfoni,T0022,1505463,Taurine,TAURINE}

> <pdid>
PD000392

> <targets>
{Autophagy,Endogenous Metabolite}

> <classes>
{GABA agonist,neuroprotectant,inhibitory neurotransmitter,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4068592,1123}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  6  5  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 N   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22632

> <plate>
PLATE 001

> <well>
G5

> <supplier_cmpd_name>
Urethane

> <ctcr_id>
4936

> <supplier_cmpd_id>
T0051

> <smiles>
CCOC(N)=O

> <pd_targets>
{ALOX15}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

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

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

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

> <pdid>
PD001002

> <targets>
{}

> <classes>
{cytotoxic,antineoplastic}

> <pubchem_cids>
{5641}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    2.5969   -1.5008    0.0000 C   0  0
    1.2968   -2.2490    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 S   0  0
    5.2000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 S   0  0
    9.0999    0.7500    0.0000 N   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 C   0  0
    9.1030    2.2508    0.0000 C   0  0
   10.4031    2.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22633

> <plate>
PLATE 001

> <well>
G6

> <supplier_cmpd_name>
Disulfiram

> <ctcr_id>
91

> <supplier_cmpd_id>
T0054

> <smiles>
CCN(CC)C(=S)SSC(=S)N(CC)CC

> <pd_targets>
{MGLL,ALDH1A1,NFKB1,PYK,FTL,EHMT2,CYP2C19,RORC,FFP,AGTR1,THPO,PTBP1,CYP2C9,GMNN,ALOX15,GSDMD,CCR4,ALDH2,KMT2A,MAPT,ALD,LEF,CHRM1,TP53,ABHD5,PLIN1,LMNA,APLNR,PMP22,HPGD,NPSR1,CYP3A4,REP,EHMT1,PKM,KDM5A
,CASP1,HSD17B10,HSP90AA1,HTR1B,HTT,ALOX12,MAPK3,AMPC,G6PD-6PGL,PLIN5,CYP1A2,LOX,GLMU,LOXL3,ADRA2A,DRD2,DRD4,ADORA3,CCR2,CCR5,DRD3,OPRK1,LOXL2,TRPA1,CXCR2,HTR2B,HTR6,MTOR,ADRA2B,SLC6A2,MAOA,OPRM1,LOXL4
,SLC6A3,DBH,FAAH}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Transcription factor","Membrane receptor","Other nuclear protein","Ion channel",Transporter,Hydrolase,Oxidoreductase,Tr
ansferase,Protease,Writer,"Cytochrome P450","Nuclear receptor","Family A G protein-coupled receptor",Reader,Eraser,Kinase,"Voltage-gated ion channel","Electrochemical transporter","Cysteine protease",
"Protein methyltransferase","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)",Bromodomain,"Metallo protease","Small molecule receptor (family A GPCR)
","Cytochrome P450 family 3","Lysine demethylase","Protein Kinase","Cytochrome P450 family 1","Transient receptor potential channel","SLC superfamily of solute carriers","Cysteine protease CA clan","C
ytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Chemokine receptor","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450
 family 3A","Jumonji domain-containing","Cysteine protease CD clan","CMGC protein kinase group","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Atypical protein kinase group","
SLC06 neurotransmitter transporter family","Cysteine protease C1A family","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Angiotensin receptor","Cytochrome P450 2C9","C
C chemokine receptor","Metallo protease M34 family","Acetylcholine receptor","Neuropeptide receptor","Cytochrome P450 3A4","Cysteine protease C14 family","Serotonin receptor","CMGC protein kinase MAPK
 family","Cytochrome P450 1A1","Adrenergic receptor","Dopamine receptor","Adenosine receptor","Opioid receptor","CXC chemokine receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1
","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Ion channels",Transporters,"Peptidases and proteinases","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","G protein-coupled recep
tors","Eicosanoid turnover","1.-.-.- Oxidoreductases","Anti-infective targets","2.7.1.40 Pyruvate kinases","Heat shock proteins","Kinases (EC 2.7.x.x)","1.4.3.13 Lysyl oxidases","Voltage-gated ion cha
nnels","SLC superfamily of solute carriers","Catecholamine turnover","Endocannabinoid turnover","SC: Serine (S) Peptidases","2.1.1.43 Histone methyltransferases (HMTs)","CYP2 family: drug metabolising
 subset","1F. Retinoic acid-related orphans","Angiotensin receptors",Lipoxygenases,"Chemokine receptors","Acetylcholine receptors (muscarinic)","Apelin receptor","Prostaglandin synthases","Neuropeptid
e S receptor","CYP3 family","Viral protein targets","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1
 family",Adrenoceptors,"Dopamine receptors","Adenosine receptors","Opioid receptors","Transient Receptor Potential channels",Atypical,"SLC6 neurotransmitter transporter family","<i>N</i>-Acylethanolam
ine turnover","S33: Prolyl aminopeptidase","Coronavirus (CoV) proteins","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family"
,"Monoamine transporter subfamily","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction",Hemostasis,"Cell Cycle","Neuronal System",Disease,"Developmental Biology","Chromatin or
ganization","Extracellular matrix organization","Transport of small molecules","Metabolism of lipids","Biological oxidations","Cytokine Signaling in Immune system","Membrane Trafficking","RNA Polymera
se II Transcription","Signaling by GPCR","Platelet activation","signaling and aggregation","Signaling by Receptor Tyrosine Kinases",Mitotic,"Innate Immune System","Transmission across Chemical Synapse
s","Infectious disease","Cell Cycle Checkpoints","Nervous system development","Metabolism of carbohydrates","Chromatin modifying enzymes","Metabolism of amino acids and derivatives","Collagen formatio
n","Ion channel transport","Disorders of transmembrane transporters","Phospholipid metabolism","Phase I - Functionalization of compounds","Signaling by Interleukins","trans-Golgi Network Vesicle Buddi
ng","Generic Transcription Pathway","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Signaling by FGFR","Mitotic G1 phase and G1/S transition","Biosynthesis of specialized proresolving m
ediators (SPMs)","Neutrophil degranulation","Neurotransmitter clearance","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","G1/S DNA Damage Che
ckpoints","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania infection","SARS-CoV Infections","Glucose metabolism","HDMs demethylate histones","Branched-chain amino
 acid catabolism","Mitotic G2-G2/M phases","Triglyceride metabolism","Toll-like Receptor Cascades","Assembly of collagen fibrils and other multimeric structures","HIV Infection","Stimuli-sensing chann
els","SLC transporter disorders","GPCR downstream signalling","Metabolism of amine-derived hormones","Fatty acid metabolism","Glycerophospholipid biosynthesis","Ethanol oxidation","Interleukin-1 famil
y signaling","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like 
receptors)","Signaling by FGFR2","G1/S Transition","Biosynthesis of DPA-derived SPMs","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX1","Activation of NMDA receptors 
and postsynaptic events","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Leishmania parasite gro
wth and survival","SARS-CoV-2 Infection",Glycolysis,"G2/M Transition","Triglyceride catabolism","Transcriptional Regulation by MECP2","Toll Like Receptor 5 (TLR5) Cascade","Crosslinking of collagen fi
brils","HIV Life Cycle","TRP channels","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine Oxidase reactions","G alpha (i) signalling events","Defective SLC6A3 causes Parkinsonism-dystonia i
nfantile (PKDYS)","Catecholamine biosynthesis","Arachidonic acid metabolism","Acyl chain remodeling of DAG and TAG","Interleukin-1 signaling","Regulation of TP53 Activity",Xenobiotics,"RUNX3 Regulates
 Immune Response and Cell Migration","Peptide ligand-binding receptors","FGFR2 alternative splicing","Activation of the pre-replicative complex","Biosynthesis of DPAn-3 SPMs","Metabolism of serotonin"
,"RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response",
"Mitotic Anaphase","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","SARS-CoV-2 Genome Replication and Transcription
","TP53 Regulates Transcription of Cell Death Genes","Centrosome maturation","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","Nucleotide-like (purinergic) re
ceptors","Early Phase of HIV Life Cycle","MECP2 regulates neuronal receptors and channels","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Opioid Signalling","MAP3K8 (TPL2)
-dependent MAPK1/3 activation","Regulation of TP53 Activity through Methylation","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Chemokine receptors bind chemokines","Act
ivation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Stabilization of p53","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynth
esis of maresin-like SPMs","Replication of the SARS-CoV-2 genome","TP53 Regulates Transcription of Caspase Activators and Caspases","Loss of proteins required for interphase microtubule organization f
rom the centrosome","Serotonin receptors","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoceptors,"Dopamine r
eceptors","Adenosine P1 receptors","Binding and entry of HIV virion","Regulation of TP53 Expression and Degradation","G-protein activation","Autodegradation of the E3 ubiquitin ligase COP1","Initiatio
n of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inac
tivated"}

> <broad_targets>
{ALDH2,DBH}

> <broad_moa>
{"aldehyde dehydrogenase inhibitor","DNA methyltransferase inhibitor","TRPV agonist"}

> <synonyms>
{disulfiram,"Tetraethylthiuram disulfide",97-77-8,97778,Antabuse,Antabus,"Bis(diethylthiocarbamoyl) disulfide",Alcophobin,Anticol,Esperal,Teturam,TETD,Dicupral,Exhorran,Hoca,Ethyldithiurame,Abstensil,
Antaethyl,Antietanol,Antivitium,Contralin,Tetradi,T0054,SAM001247028,1500262,Prestw-97,Disulfiram,CPD000059171,DISULFIRAM}

> <pdid>
PD002360

> <targets>
{Aldehyde Dehydrogenase (ALDH),Interleukin Related,Pyroptosis}

> <classes>
{alcohol antagonist,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3117}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  2 12  1  0
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22634

> <plate>
PLATE 001

> <well>
G7

> <supplier_cmpd_name>
Clofibric acid

> <ctcr_id>
832

> <supplier_cmpd_id>
T0061

> <smiles>
CC(C)(Oc1ccc(Cl)cc1)C(O)=O

> <pd_targets>
{PPARA,CYP1A2,FABP2,CYP3A4,KMT2A,MEN1,AMPC,CYP2D6,MAPT}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor","Cytochrome P450","Fatty acid binding protein family",Reader,Hydrolase,
"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 fami
ly 1A","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","1C. Peroxisome proliferator-activated receptors","CYP1 family","CYP3 family","CY
P2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Metabolism of steroids","Phase I - Functionalization of compounds","Triglyceride m
etabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Cyto
chrome P450 - arranged by substrate type","Triglyceride catabolism","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Activation of gene expression by SREBF (S
REBP)",Xenobiotics,"Biosynthesis of maresins","Post NMDA receptor activation events","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","CYP2E1 reac
tions","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{RESTW78,"clofibric acid",882-09-7,882097,"2-(4-Chlorophenoxy)-2-methylpropanoic acid","2(4Chlorophenoxy)2methylpropanoic acid","Chlorofibrinic acid",Clofibrin,"Clofibrinic acid","2-(4-CHLOROPHENOXY)-
2-METHYLPROPIONIC ACID","2(4CHLOROPHENOXY)2METHYLPROPIONIC ACID","Chlorfibrinic acid",PCIB,"Chlorophibrinic acid",2-(4-Chlorophenoxy)isobutyr,2(4Chlorophenoxy)isobutyr,T0061,1500195,Prestw-783,"Clofib
ric acid","CLOFIBRIC ACID"}

> <pdid>
PD002414

> <targets>
{}

> <classes>
{antihyperlipoproteinemic}

> <pubchem_cids>
{2797}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  1
  1  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22635

> <plate>
PLATE 001

> <well>
G8

> <supplier_cmpd_name>
isoleucine

> <ctcr_id>
10948

> <supplier_cmpd_id>
T0063

> <smiles>
C(=O)([C@@H](N)[C@H](CC)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{l-isoleucine,lisoleucine,Isoleucine,73-32-5,73325,"(2S,3S)-2-Amino-3-methylpentanoic acid","(2S,3S)2Amino3methylpentanoic acid",(S)-Isoleucine,(S)Isoleucine,H-Ile-OH,HIleOH,"(S,S)-Isoleucine","(S,S)I
soleucine","2S,3S-Isoleucine","2S,3SIsoleucine",L-(+)-Isoleucine,L(+)Isoleucine,"2-Amino-3-methylvaleric acid","2Amino3methylvaleric acid",erythro-L-Isoleucine,erythroLIsoleucine,L-Ile,LIle,"alpha-Ami
no-beta-methylvaleric ac","alphaAminobetamethylvaleric ac",T0063,isoleucine}

> <pdid>
PD008458

> <targets>
{"Amino Acids and Derivatives"}

> <classes>
{Others}

> <pubchem_cids>
{6306}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
   -1.0185   -8.8895    0.0000 C   0  0
   -0.8343   -7.4008    0.0000 C   0  0
    0.5474   -6.8149    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.3667   -4.3062    0.0000 O   0  0
   -1.1988   -2.7813    0.0000 C   0  0
   -2.1035   -3.9778    0.0000 O   0  0
   -1.7835   -1.3990    0.0000 C   0  0
   -3.2720   -1.2134    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 12  1  0
 18 19  1  6
 20 18  1  6
 20  9  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24  8  1  0
 24 25  1  6
 24 26  1  0
 26  6  1  0
 26 27  1  0
 27  4  1  0
 26 28  1  6
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22636

> <plate>
PLATE 001

> <well>
G9

> <supplier_cmpd_name>
Budesonide

> <ctcr_id>
2036

> <supplier_cmpd_id>
T0094

> <smiles>
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <pd_targets>
{AR,NR3C1,IL5,NFKB1,PGR,RORC,THPO,HSD17B10,CYP3A4,NR3C2,ABCC3,MMP9,ABCC4,ABCB11,IL5RA,ANXA1,PMP22,NPSR1,LMNA,BLM}

> <pathway_gtopdb>
{"Transcription factor","Secreted protein","Other cytosolic protein","Unclassified protein",Enzyme,Transporter,"Membrane receptor","Ion channel","Nuclear receptor",Oxidoreductase,"Cytochrome P450","Pr
imary active transporter",Protease,"Other ion channel","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","ATP-binding cassette","Metallo protease
",Annexin,"Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","ABCC subfamily","Metallo protease MAM clan","ABCB subfamily","Nucle
ar hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 
group F member 3","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 2","Metallo protease M10A subfamily","Other nuclear protein","Family A G protein-coupled receptor","Peptide
 receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","Peptidases and proteinases","Catalytic receptors","Steroid hormone receptors","
1F. Retinoic acid-related orphans","CYP3 family","ABCC subfamily","MA: Metallo (M) Peptidases","ABCB subfamily","Cytokine receptor family","3C. 3-Ketosteroid receptors","M10: Matrix metallopeptidase",
"IL-3 receptor family","G protein-coupled receptors","Neuropeptide S receptor"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Metabolism of proteins",Hemostasis,Metabolism,"Developmental Biology","Signal Transduction","RNA Polymerase II Transcription","Cytokine Signaling in
 Immune system","Post-translational protein modification","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives","Metabolism of lipids","Nervous system developme
nt","Signaling by GPCR","Generic Transcription Pathway","Signaling by Interleukins",SUMOylation,"Platelet Aggregation (Plug Formation)","Branched-chain amino acid catabolism","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Metabolism of steroids","Axon guidance","Response to elevated platelet cytosolic Ca2+","GPCR ligand binding","Transcriptional regulation by RUNX2","FOXO-mediated tr
anscription",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Interleukin-1 family signaling","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Biosynthesis of DHA-
derived SPMs","Bile acid and bile salt metabolism","EPH-Ephrin signaling","Platelet degranulation","Class A/1 (Rhodopsin-like receptors)","RUNX2 regulates bone development","FOXO-mediated transcriptio
n of oxidative stress","metabolic and neuronal genes","Interleukin receptor SHC signaling","Interleukin-1 signaling","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell 
Migration","Biosynthesis of maresins","Recycling of bile acids and salts","EPH-ephrin mediated repulsion of cells","Synthesis of bile acids and bile salts","Peptide ligand-binding receptors","RUNX2 re
gulates osteoblast differentiation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Formyl pept
ide receptors bind formyl peptides and many other ligands",Disease,"Cell Cycle","DNA Repair","Infectious disease",Mitotic,"DNA Double-Strand Break Repair","EGR2 and SOX10-mediated initiation of Schwan
n cell myelination","Leishmania infection","M Phase","Homology Directed Repair","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) o
r Single Strand Annealing (SSA)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammator
y cytokines production","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing a
nd strand exchange"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW51,budesonide,Entocort,51333-22-3,51333223,Preferid,Pulmicort,"Rhinocort Aqua",Rhinocort,"Entocort EC","Pulmicort Respules",Budesonidum,Uceris,Budeson,"Pulmicort Flexhaler",Cortivent,Micronyl,Re
spules,Spirocort,Bidien,Budenofalk,CHEBI:3207,MAP-0010,MAP0010,51372-2,513722,T0094,SAM002699898,Prestw-518,Budesonide,CPD000058337}

> <pdid>
PD001573

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281004}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 N   0  0
   -3.8983   -0.7513    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  8 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22637

> <plate>
PLATE 001

> <well>
G10

> <supplier_cmpd_name>
Bumetanide

> <ctcr_id>
6574

> <supplier_cmpd_id>
T0108

> <smiles>
CCCCNc1cc(cc(c1Oc2ccccc2)[S](N)(=O)=O)C(O)=O

> <pd_targets>
{GPR35,HSD17B10,CA5B,LMNA,ALDH1A1,CA6,CA14,SLC12A5,TSHR,HIF1A,CA7,SLC12A1,CA1,USP2,HPGD,CA9,CA12,KDM4E,BLM,NPSR1,CA2,CA4,CA13,CA5A,SLC12A2,SLC22A6,SLC12A4,CFTR}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein",Transporter,"Transcription factor","Epigenetic regulator","Ion channel","Family A G protein-coupled receptor",Oxidoreductase,Lyase,"Electrochemical 
transporter",Protease,Eraser,"Other ion channel","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Cysteine protease","Lysine demethyla
se","Chloride channel","Carboxylic acid receptor","SLC12 family of cation-coupled chloride transporters","Glycohormone receptor","Cysteine protease CA clan","Jumonji domain-containing","Short peptide 
receptor (family A GPCR)","SLC22 family of organic cation and anion transporters","Cystic fibrosis transmembrane conductance regulator","Kynurenic acid receptor","Cysteine protease C19 family","Neurop
eptide receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","G protein-coupled receptors","Carbonic anhydrases","SLC superfamily of solute carriers","Peptidases and proteinases","Eicosanoid turnover","Chromatin mo
difying enzymes","Other ion channels","Orphan and other 7TM receptors","SLC12 family of cation-coupled chloride transporters","Glycoprotein hormone receptors","CA: Cysteine (C) Peptidases","Prostaglan
din synthases","1.14.11.- Histone demethylases","Neuropeptide S receptor","SLC22 family of organic cation and anion transporters","Chloride channels","Class A Orphans","C19: Ubiquitin-specific proteas
e","Organic anion transporters (OATs)",CFTR}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cell Cycle","Transport of small molecules",Disease,"Cellular responses to external stimuli","Immune System","Gene expression (Transcription)","DNA Repair",Autophagy,
"Signaling by GPCR","Metabolism of amino acids and derivatives","Reversible hydration of carbon dioxide",Mitotic,"Biological oxidations","SLC-mediated transmembrane transport","Infectious disease","Ce
llular responses to stress","Disorders of transmembrane transporters","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Metabolism of lipids","DNA Double-Strand Break Repair","O
2/CO2 exchange in erythrocytes",Macroautophagy,"GPCR ligand binding","Branched-chain amino acid catabolism","M Phase","Phase I - Functionalization of compounds","Transport of inorganic cations/anions 
and amino acids/oligopeptides","Leishmania infection","Cellular response to hypoxia","SLC transporter disorders","Signaling by Interleukins","Generic Transcription Pathway","Biosynthesis of specialize
d proresolving mediators (SPMs)","Homology Directed Repair","Erythrocytes take up carbon dioxide and release oxygen","Transport of bile salts and organic acids","metal ions and amine compounds","Selec
tive autophagy","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Ethanol oxidation","Cation-coupled Chloride cotransporters","Leishmania parasite growth and survival","Oxygen-d
ependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective SLC12A1 causes Bartter syndrome 1 (BS1)","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Biosynthes
is of DHA-derived SPMs","Regulation of gene expression by Hypoxia-inducible Factor","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Organic cation/anion/zwitterion trans
port",Aggrephagy,"Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-12 signaling","Regulation of TP53 Activity","Biosynthesis of D-series resolvins","
HDR through Homologous Recombination (HRR)","Organic anion transport","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-S
TAT signaling after Interleukin-12 stimulation","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulati
on of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CFTR,GPR35,SLC12A1,SLC12A2,SLC12A4,SLC12A5}

> <broad_moa>
{"solute carrier family member inhibitor"}

> <synonyms>
{RESTW27,bumetanide,28395-03-1,28395031,"3-(Butylamino)-4-phenoxy-5-sulfamoylbenzoic acid","3(Butylamino)4phenoxy5sulfamoylbenzoic acid",Bumex,Burinex,Fordiuran,Lunetoron,Fontego,Segurex,"Ro 10-6338",
"Ro 106338",Bumetanida,Bumetanidum,"Bumetanidum (INN-Latin)","Bumetanidum (INNLatin)","3-(Aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid","3(Aminosulfonyl)5(butylamino)4phenoxybenzoic acid",B,T01
08,SAM002564195,1502004,Prestw-276,Bumetanide,CPD000058418,BUMETANIDE}

> <pdid>
PD001439

> <targets>
{NKCC}

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

> <pubchem_cids>
{2471}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5875   -5.9994    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.3461   -4.2096    0.0000 C   0  0
   -1.8461   -4.2072    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 18 22  1  0
 22 13  1  0
 22 23  2  0
 23  9  1  0
 23 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22638

> <plate>
PLATE 001

> <well>
G11

> <supplier_cmpd_name>
Balofloxacin

> <ctcr_id>
5791

> <supplier_cmpd_id>
T0116

> <smiles>
CNC1CCCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

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

> <synonyms>
{Balofloxacin,127294-70-6,127294706,Bilimin,NCGC00167532-01,NCGC0016753201,"Balofloxacin (INN)",DSSTox_CID_26695,DSSToxCID26695,DSSTox-CID-26695,"DSSTox CID 26695",DSSTox_RID_81829,DSSToxRID81829,DSST
ox-RID-81829,"DSSTox RID 81829",UNII-Q022B63JPM,UNIIQ022B63JPM,DSSTox_GSID_46695,DSSToxGSID46695,DSSTox-GSID-46695,"DSSTox GSID 46695","Q 35",CAS-127294-70-6,CAS127294706,CHEMBL1210954,ACMC-20a7xm,ACM
C20a7xm,"BALOFLOXACIN 2-HYDRATE","BALOFLOXACIN 2HYDRATE",SCHEMBL134163,DTXSID5046695,HM,T0116,S2064}

> <pdid>
PD010869

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{65958}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 S   0  0
    1.2810    2.2196    0.0000 O   0  0
   -0.0353    4.4996    0.0000 O   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -3.8942    5.2531    0.0000 Cl  0  0
   -5.1966    3.0053    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22639

> <plate>
PLATE 001

> <well>
H2

> <supplier_cmpd_name>
Trichlormethiazide

> <ctcr_id>
677

> <supplier_cmpd_id>
T0114

> <smiles>
N[S](=O)(=O)c1cc2c(NC(N[S]2(=O)=O)C(Cl)Cl)cc1Cl

> <pd_targets>
{CA5A,CA7,CA13,CA4,AMPC,CA14,CA2,CA12,CA5B,CA6,CA9,CA1,SLC12A3,ATP1A1,LMNA,HTT}

> <pathway_gtopdb>
{Enzyme,Transporter,Lyase,Hydrolase,"Electrochemical transporter","Primary active transporter","SLC superfamily of solute carriers","P-type ATPase","SLC12 family of cation-coupled chloride transporter
s","Sodium potassium ATPase","Other nuclear protein","Unclassified protein"}

> <pathway_chembl>
{Enzymes,Transporters,"Carbonic anhydrases","SLC superfamily of solute carriers","P-type ATPases","SLC12 family of cation-coupled chloride transporters","P2C P-type ATPases",Na<sup>+</sup>/K<sup>+</su
p>-ATPases}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli","Immune System",Disease,"Reversible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cellular respons
es to stress","Cytokine Signaling in Immune system","Disorders of transmembrane transporters","Infectious disease","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxi
a","Signaling by Interleukins","SLC transporter disorders","SARS-CoV Infections","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Defective SLC12A3 causes
 Gitelman syndrome (GS)","Potential therapeutics for SARS","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Cell Cycle","Gene expression
 (Transcription)",Mitotic,"RNA Polymerase II Transcription","M Phase","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Mitotic Anaphase","Regulat
ion of MECP2 expression and activity","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1,PTGS2,SLC12A1}

> <broad_moa>
{"chloride channel blocker"}

> <synonyms>
{trichlormethiazide,133-67-5,133675,Trichloromethiazide,Naqua,Metahydrin,Trichlormetazid,Achletin,Trichlormethiazid,Diu-Hydrin,DiuHydrin,Chlopolidine,Hydrotrichlorothiazide,Aponorin,Cretonin,Diurazida
,Diuroral,Fluitran,Gangesol,Intromene,Isestran,Schebit,T0114,1500590,Prestw-825,Trichlormethiazide,TRICHLORMETHIAZIDE}

> <pdid>
PD002106

> <targets>
{}

> <classes>
{antihypertensive,diuretic}

> <pubchem_cids>
{5560}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    6.5176  -10.3859    0.0000 C   0  0
    7.4010   -9.1736    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    9.0363   -6.3478    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1983    3.0012    0.0000 O   0  0
   -3.9005    5.2525    0.0000 N   0  0
   -5.2002    6.0029    0.0000 C   0  0  1  0  0  0
   -5.2034    7.5029    0.0000 C   0  0
   -6.5039    8.2502    0.0000 C   0  0
   -7.8014    7.4976    0.0000 C   0  0  2  0  0  0
   -9.1020    8.2449    0.0000 C   0  0
   -7.7984    5.9976    0.0000 C   0  0
   -6.4978    5.2502    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0
    4.2066   -8.4888    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 26  1  0
  7 33  1  0
 33  3  1  0
 33 34  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22640

> <plate>
PLATE 001

> <well>
H3

> <supplier_cmpd_name>
Glimepiride

> <ctcr_id>
4237

> <supplier_cmpd_id>
T0127

> <smiles>
CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)C1=O

> <pd_targets>
{ABCB11,ALD,RORC,ABCC3,ABCC4,ABCC8,KCNJ11,KCNJ1,HIF1A,CYP2C9}

> <pathway_gtopdb>
{Transporter,Enzyme,"Transcription factor","Ion channel","Primary active transporter","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450","ATP-binding cassette","Nuclear hormone receptor 
subfamily 1","Potassium channels","Cytochrome P450 family 2","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","ABCC subfamily","Inwardly rectifying potassium channel","Cytochrome P450 f
amily 2C","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9"}

> <pathway_chembl>
{Transporters,Receptors,"Ion channels",Enzymes,"ATP-binding cassette transporter family","Nuclear hormone receptors","Voltage-gated ion channels","Cytochrome P450","ABCB subfamily","1F. Retinoic acid-
related orphans","ABCC subfamily","Potassium channels","CYP2 family: drug metabolising subset","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Hemostasis,Disease,"Neuronal System","Cellular responses to external stimuli","Metabolism of lipids","RNA Polymerase II Transcription","Platelet activatio
n","signaling and aggregation","Disorders of transmembrane transporters","Potassium Channels","Cellular responses to stress","Biological oxidations","Metabolism of steroids","Generic Transcription Pat
hway","Response to elevated platelet cytosolic Ca2+","ABC transporter disorders","Inwardly rectifying K+ channels","Cellular response to hypoxia","Phase I - Functionalization of compounds","Bile acid 
and bile salt metabolism","Transcriptional regulation by RUNX3","Platelet degranulation","Defective ABCC8 can cause hypo- and hyper-glycemias","Potassium transport channels","Oxygen-dependent proline 
hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Recycling
 of bile acids and salts",Xenobiotics,"Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions"}

> <broad_targets>
{ABCC8,KCNJ1,KCNJ11}

> <broad_moa>
{"insulin secretagogue"}

> <synonyms>
{AB00513874_11,AB0051387411,AB00513874-11,"AB00513874 11",glimepiride,93479-97-1,93479971,Amaryl,Glimepirid,Amarel,Glimepirida,Glimepiridum,Hoe-490,Hoe490,Glimepride,cis-Glimepiride,cisGlimepiride,"HO
E 490",UNII-24T6XIR2MZ,UNII24T6XIR2MZ,684286-46-2,684286462,CHEBI:5383,UNII-6KY687524K,UNII6KY687524K,Endial,24T6XIR2MZ,MFCD00878417,6KY687524K,NCGC00016960-,NCGC00016960,T0127,SAM001246710,Prestw-651
,Glimepiride,CPD000466368}

> <pdid>
PD000671

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3476}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    5.0302   -9.5289    0.0000 N   0  0
    5.5724   -8.1304    0.0000 C   0  0
    7.0226   -7.7470    0.0000 S   0  0
    7.1061   -6.2493    0.0000 C   0  0
    5.7131   -5.7282    0.0000 C   0  0
    4.7596   -6.8697    0.0000 N   0  0
    5.3265   -4.2780    0.0000 C   0  0
    6.3872   -3.2163    0.0000 N   0  0
    5.9992   -1.7673    0.0000 O   0  0
    3.8775   -3.8868    0.0000 C   0  0
    2.8152   -4.9458    0.0000 O   0  0
    3.4909   -2.4366    0.0000 N   0  0
    2.0479   -2.0470    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 S   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.7488   -2.7970    0.0000 C   0  0
    0.3606   -4.2459    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 13  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 17 25  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22641

> <plate>
PLATE 001

> <well>
H4

> <supplier_cmpd_name>
Cefdinir

> <ctcr_id>
2724

> <supplier_cmpd_id>
T0133

> <smiles>
Nc1scc(n1)\C(=N\O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)C=C

> <pd_targets>
{MEX-5,CTDSP1,POS-1,ABCC4,DACA,DACB,DACC,FTSI,MRCA,MRCB,MRDA,PENA,PBP3,MPO}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,Phosphatase,"Primary active transporter",Protease,Oxidoreductase,"Protein Phosphatase","ATP-binding cassette","Serine protease","Serine/threonine protein pho
sphatase","ABCC subfamily","Serine protease SE clan","Serine protease S11 family"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","ABCC subfamily"}

> <pathway_reactome>
{Hemostasis,"Immune System","Platelet activation","signaling and aggregation","Innate Immune System","Response to elevated platelet cytosolic Ca2+","ROS and RNS production in phagocytes","Platelet deg
ranulation","Events associated with phagocytolytic activity of PMN cells"}

> <broad_targets>
{MPO}

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

> <synonyms>
{Omnicef,91832-40-5,91832405,CFDN,Cefdinirum,Cefzon,CI-983,CI983,FK-482,FK482,"FK 482",UNII-CI0FAO63WC,UNIICI0FAO63WC,(E)-Cefdinir,(E)Cefdinir,"Cefdinir (Omnicef)",CHEBI:3485,BMY-28488,BMY28488,Cefdin
yl,CI0FAO63WC,Cefdirnir,"Cefdinirum (INN-Latin)","Cefdinirum (INNLatin)",Ceftinex,"BMY 28488","CI 983","Omnicef (TN)",1505208,Prestw-1263,CEFDINIR,Cefdinir}

> <pdid>
PD000564

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6915944}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 O   0  0
    2.6109    7.4988    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -2.5800   -0.0305    0.0000 O   0  0
   -1.2638    2.2496    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5523   -4.4208    0.0000 S   0  0
   -1.8019   -5.7196    0.0000 N   0  0
   -4.0523   -4.4218    0.0000 O   0  0
   -3.3017   -5.7202    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  4  1  0
 19 15  2  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22642

> <plate>
PLATE 001

> <well>
H5

> <supplier_cmpd_name>
Brinzolamide

> <ctcr_id>
2856

> <supplier_cmpd_id>
T0142

> <smiles>
CCN[C@H]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O

> <pd_targets>
{CA9,CA2,CA1,CA12,CA14,CA7,CYNT,CA6,NCE103,CA4,MTCA1,CA13,CA5A,CA5B,CA15,MTCA2,1272966,CA3}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

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

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA5A,CA7}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{RESTW36,Brinzolamide,138890-62-7,138890627,Azopt,AL-4862,AL4862,"AL 4862",Birnzolamide,MFCD08067749,UNII-9451Z89515,UNII9451Z89515,CHEBI:3176,DSSTox_CID_25531,DSSToxCID25531,DSSTox-CID-25531,"DSSTox 
CID 25531",DSSTox_RID_80934,DSSToxRID80934,DSSTox-RID-80934,"DSSTox RID 80934",DSSTox_GSID_45531,DSSToxGSID45531,DSSTox-GSID-45531,"DSSTox GSID 45531",138890-50-3,138890503,BZ1,9451Z89515,C12H21N3O5S3
,"Brinzolamide (BRZ)","Azopt (TN)","Brinzolamide (J",T0142,S3178,Prestw-365}

> <pdid>
PD001127

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{68844}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.5133   -2.9102    0.0000 C   0  0
    1.9910   -3.1685    0.0000 C   0  0
    2.5062   -4.5772    0.0000 C   0  0
    1.5439   -5.7278    0.0000 C   0  0
    0.0662   -5.4697    0.0000 C   0  0
   -0.8961   -6.6203    0.0000 Cl  0  0
   -0.4490   -4.0609    0.0000 C   0  0
   -1.9267   -3.8029    0.0000 Cl  0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  6  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 19 20  1  0
 11 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 10 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22643

> <plate>
PLATE 001

> <well>
H6

> <supplier_cmpd_name>
Felodipine

> <ctcr_id>
5436

> <supplier_cmpd_id>
T0145

> <smiles>
CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C

> <pd_targets>
{SCN1A,SCN2A,SCN3A,AURKB,LMNA,NPSR1,NS1,BLM,GMNN,NR1H4,CFTR,NFO,NR1I2,PMP22,KDM4E,MAPT,ABCB1,ADORA3,ABCB11,CYP2C9,MTOR,CACNA1C,CACNA1D,CACNA1F,CACNA1S,NR3C2,CACNA2D1,CACNB2,CACNA1H,CACNA2D2,CALM1,PDE1
B,PDE1A,TNNC2,TNNC1,HSD17B10,CYP2C19,ALDH1A1,LEF,CYP1A2,HIF1A,CYP3A4,HPGD}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein","Membrane receptor","Unclassified protein","Transcription factor","Epigenetic regulator","Other cytosolic protein",Transporter,"Auxiliary transport protei
n","Voltage-gated ion channel",Protease,Kinase,"Family A G protein-coupled receptor","Nuclear receptor","Other ion channel",Hydrolase,Eraser,"Primary active transporter","Cytochrome P450","Calcium cha
nnel auxiliary subunit alpha2delta family","Calcium channel auxiliary subunit beta family",Phosphodiesterase,Oxidoreductase,"Voltage-gated sodium channel","Cysteine protease","Protein Kinase","Peptide
 receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Chloride channel","Lysine demethylase","ATP-binding cassette","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","V
oltage-gated calcium channel","Nuclear hormone receptor subfamily 3","Phosphodiesterase 1","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3","Cysteine protease CA clan","Other p
rotein kinase group","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Cystic fibrosis transmembrane conductance regulator","Nuclear hormone receptor subfamily 1
 group I","Jumonji domain-containing","ABCB subfamily","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 2C","Atypical protein kinase group","Nuclear hormone receptor subfamily 3 grou
p C","Phosphodiesterase 1B","Phosphodiesterase 1A","Metallo protease MAE clan","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cysteine protease C1A family","Other protein kinase AUR family",
"Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group H member 4","Nuclear hormone receptor subfamily 1 group I member 2","Adenosine receptor","Cytochrome P450 2C9","Atypical protein kin
ase PIKK family","Nuclear hormone receptor subfamily 3 group C member 2","Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 1A1","Cytochrome P450 3A4","Atypical protein kinase FRAP 
subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"Catalytic receptors","G protein-coupled receptors","Nuclear hormone receptors","Other ion channels","Chromatin modifying enzymes","ATP-binding cassette 
transporter family","Cytochrome P450","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Cyclic nucleotide turnover/signalling","Eicosanoid turnover","Receptor kinases","Neuropeptide S receptor","1H
. Liver X receptor-like receptors","Chloride channels","1I. Vitamin D receptor-like receptors","1.14.11.- Histone demethylases","ABCB subfamily","Adenosine receptors","CYP2 family: drug metabolising s
ubset",Atypical,"Steroid hormone receptors","Voltage-gated calcium channels",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CYP1 family","CYP3 family","Prostaglandin synthases","Other protein ki
nases",CFTR,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","3C. 3-Ketosteroid receptors","Aurora kinase (Aur) family","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,"DNA Repair",Metabolism,Autophagy,"Metabolism of proteins","Developmental Biology","Neuronal System","Signal Transduction","Gene expression (Transcription)","Muscle contraction",
"Cellular responses to external stimuli",Mitotic,"Infectious disease","DNA Double-Strand Break Repair","Metabolism of lipids",Macroautophagy,"Post-translational protein modification","Nervous system d
evelopment","Transmission across Chemical Synapses","Abacavir transport and metabolism","Signaling by GPCR","Biological oxidations","RNA Polymerase II Transcription","Integration of energy metabolism"
,"Intracellular signaling by second messengers","Striated Muscle Contraction","Metabolism of amino acids and derivatives","Cellular responses to stress","M Phase","Leishmania infection","Homology Dire
cted Repair","Mitotic G1 phase and G1/S transition","Metabolism of steroids","Selective autophagy",SUMOylation,"EGR2 and SOX10-mediated initiation of Schwann cell myelination","Neurotransmitter recept
ors and postsynaptic signal transmission","Abacavir transmembrane transport","GPCR ligand binding","Phase I - Functionalization of compounds","Generic Transcription Pathway","Axon guidance","Regulatio
n of insulin secretion","DAG and IP3 signaling","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","Cellular response to hypoxia","Biosynthesis of specialized proresolving
 mediators (SPMs)","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Bile acid
 and bile salt metabolism",Aggrephagy,"SUMO E3 ligases SUMOylate target proteins","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arran
ged by substrate type","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth",Adrenaline,"noradrenaline inhibits insulin secretion","CaM pathway","Ethanol oxidation","Uptake and 
function of anthrax toxins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","Anti-inflammatory response favouring Leish
mania parasite infection","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","Synthesis of bile acids and bile salts","SUMOylation of intracellular receptors","Po
st NMDA receptor activation events","Nucleotide-like (purinergic) receptors",Xenobiotics,"Regulation of TP53 Activity","NCAM1 interactions","Calmodulin induced events","Biosynthesis of maresins","Bios
ynthesis of D-series resolvins","Separation of Sister Chromatids","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchan
ge","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxychol
esterol","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Cam-PDE 1 activation","Aromatic amines c
an be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"
,"Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{CFTR}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{felodipine,72509-76-3,72509763,Plendil,Flodil,Renedil,Feloday,Munobal,Splendil,dl-Felodipine,dlFelodipine,Perfudal,Prevex,Hydac,Modip,Agon,Felodipina,Felodipinum,"Felodipinum (INN-Latin)","Felodipinu
m (INNLatin)","Felodipina (INN-Spanish)","Felodipina (INNSpanish)",C18H19Cl2NO4,86189-69-7,86189697,"Felodipine (Plendil)","H 1",T0145,Prestw-478,Felodipine}

> <pdid>
PD000685

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3333}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 36  0  0  1  0            999 V2000
    5.0987    4.5037    0.0000 Ca  0  2
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7455    0.0000 N   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3965    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9951    2.9985    0.0000 O   0  0
  -11.6927    5.2471    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2540    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5026    0.0000 O   0  5
  -15.5825   10.5074    0.0000 O   0  0
  -14.2935    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  5
  -15.5902    6.0087    0.0000 O   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9013    3.7490    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32  7  1  0
 32 33  1  0
 33 34  2  0
  8 35  1  0
 35  3  1  0
M  CHG  3   1   2  27  -1  30  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22644

> <plate>
PLATE 001

> <well>
H7

> <supplier_cmpd_name>
Calcium folinate

> <ctcr_id>
2448

> <supplier_cmpd_id>
T0148

> <smiles>
[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW73,"calcium folinate",1492-18-8,1492188,AKOS015960758,T6431,T0148L,T0148,1500364,Prestw-738,"Calcium Levofolinate","Folinic Acid Calcium Salt Pentahydrate","Calcium folinate","LEUCOVORIN CALCIUM
","Folinic acid calcium salt"}

> <pdid>

> <targets>
{}

> <classes>
{antianemic,"antidote to folic acid antagonists"}

> <pubchem_cids>
{15150,78759347,443893}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    4.2010   -3.2956    0.0000 S   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22645

> <plate>
PLATE 001

> <well>
H8

> <supplier_cmpd_name>
Oltipraz

> <ctcr_id>
11562

> <supplier_cmpd_id>
T0153

> <smiles>
Cc1c(ssc1=S)c1nccnc1

> <pd_targets>
{REP,CYP1A2}

> <pathway_gtopdb>
{Enzyme,Transferase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Cytochrome P450","Viral protein targets","CYP1 family","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","SARS-CoV Infections","Phase I - Functionalization of compounds","SARS-CoV-2 Infection","Cytochrome P450 - arranged by substrate type",
"SARS-CoV-2 Genome Replication and Transcription",Xenobiotics,"Replication of the SARS-CoV-2 genome","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ANG}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{64224-21-1,64224211,"4-methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione","4methyl5(pyrazin2yl)3H1,2dithiole3thione","RP 35972",Oltiprazum,"CCRIS 4048","NSC 347901","4-Methyl-5-pyrazinyl-3H-1,2-dithio
le-3-thione","4Methyl5pyrazinyl3H1,2dithiole3thione","RP-35,972","RP35,972","BRN 0978110",UNII-6N510JUL1Y,UNII6N510JUL1Y,3H-1,3H1,2-DITHIOLE-3-THIONE,2DITHIOLE3THIONE,4-METHYL,4METHYL,T0153,Oltipraz}

> <pdid>
PD001692

> <targets>
{Reverse Transcriptase,HIF/HIF Prolyl-Hydroxylase,HIV,Keap1-Nrf2}

> <classes>
{Microbiology&Virology,Anti-infection,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{47318}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.0987   -0.7504    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 N   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -7.7045   -0.0001    0.0000 O   0  0
   -5.3228   -1.2136    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22646

> <plate>
PLATE 001

> <well>
H9

> <supplier_cmpd_name>
Anagrelide

> <ctcr_id>
2001

> <supplier_cmpd_id>
T0160

> <smiles>
Cl.Clc1ccc2NC3=NC(=O)CN3Cc2c1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANAGRELIDE HYDROCHLORIDE",SAM001246604,"Anagrelide HCl","anagrelide hydrochloride",S3172,Anagrelide,T0160,1505590,CPD000469168}

> <pdid>

> <targets>
{PDE}

> <classes>
{antithrombotic,Metabolism}

> <pubchem_cids>
{57515909,42786}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5876   -5.9994    0.0000 O   0  0
    3.8889   -5.2533    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4971   -0.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
    0.0042   -5.9990    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 12  1  0
 30 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22647

> <plate>
PLATE 001

> <well>
H10

> <supplier_cmpd_name>
Aloin

> <ctcr_id>
5536

> <supplier_cmpd_id>
T0176

> <smiles>
OCC1OC(C(O)C(O)C1O)C2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24

> <pd_targets>
{EPHX2}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SC clan","Serine protease S33 family"}

> <pathway_chembl>
{Enzymes,Hydrolases}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins"}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{aloin,"Aloin A",Ugandaloin,Cafaloin,Jafaloin,Socaloin,Aloin-B;Isobarbaloin,AloinB;Isobarbaloin,8015-61-0,8015610,Aloinum,NSC227189,NSC407305,20226-90-8,20226908,"Aloin (BAN)",NSC374116,NSC374117,NSC6
31263,"ALOINE A","ALOINE B","10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone","10(1',5'Anhydroglucosyl)aloeemodin9anthrone","Aloin (",S2375,Aloin}

> <pdid>
PD001478

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{313325}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 27  0  0  0  0            999 V2000
    2.8680   -2.3863    0.0000 N   0  0
    1.9101   -1.2319    0.0000 C   0  0
    2.4316    0.1754    0.0000 C   0  0
    1.4738    1.3297    0.0000 O   0  0
    3.9110    0.4284    0.0000 N   0  0
    4.9609   -0.6251    0.0000 C   0  0
    6.2904    0.0695    0.0000 C   0  0
    6.0406    1.5486    0.0000 C   0  0
    5.4878    2.9368    0.0000 C   0  0
    4.5567    1.7681    0.0000 C   0  0
    4.7303   -2.1054    0.0000 C   0  0
    4.4994   -3.5875    0.0000 N   0  0
    0.4600   -1.4800    0.0000 C   0  0
   -1.4000   -1.8100    0.0000 C   0  0
   -2.8500   -1.5200    0.0000 C   0  0
   -4.4800   -2.2100    0.0000 C   0  0
   -2.6000   -2.1800    0.0000 C   0  0
   -2.5400   -1.3600    0.0000 C   0  0
   -1.2300   -0.3200    0.0000 C   0  0
   -1.2199    1.1800    0.0000 O   0  0
   -2.8500   -0.7400    0.0000 C   0  0
    0.4900   -0.6700    0.0000 C   0  0
   -1.1200   -2.5800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10  8  1  0
  6 11  1  0
 11 12  3  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 15  1  0
 19 22  1  0
 22 13  1  0
 17 23  1  0
 23 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22648

> <plate>
PLATE 001

> <well>
H11

> <supplier_cmpd_name>
Saxagliptin hydrate

> <ctcr_id>
2987

> <supplier_cmpd_id>
T0178

> <smiles>
NC(C(=O)N1C(CC2CC12)C#N)C34CC5CC(CC(O)(C5)C3)C4

> <pd_targets>
{DPP4,DPP8,DPP9,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Protease,"Cytochrome P450","Serine protease","Cytochrome P450 family 3","Serine protease SC clan","Cytochrome P450 family 3A","Serine protease S9B subfamily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Cytochrome P450","SC: Serine (S) Peptidases","CYP3 family","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of lipids","Incretin synthesis",secretion,"and inactivation","Biosynthesis of specialized proresolving mediators (SPMs)",S
ynthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{Saxagliptin,361442-04-8,361442048,BMS-477118,BMS477118,1564265-93-5,1564265935,SCHEMBL988028,"(2 pound feminineR,2S,cis)-Saxagliptin","(2 pound feminineR,2S,cis)Saxagliptin",FT-0660429,FT0660429,T017
8,S1540,"Saxagliptin hydrate"}

> <pdid>
PD001122

> <targets>
{DPP-4}

> <classes>
{Proteases}

> <pubchem_cids>
{58391580}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.7246    3.6987    0.0000 C   0  0
    1.9792    5.0003    0.0000 C   0  0
    1.9603    6.5010    0.0000 C   0  0
    1.0269    7.6485    0.0000 C   0  0
    1.5597    9.0507    0.0000 C   0  0
    3.0405    9.2903    0.0000 C   0  0
    3.5733   10.6924    0.0000 F   0  0
    3.9883    8.1277    0.0000 C   0  0
    5.4691    8.3673    0.0000 F   0  0
    3.4555    6.7255    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -2.2051   -3.7579    0.0000 C   0  0
   -2.9890   -5.0368    0.0000 C   0  0
   -2.4129   -6.4199    0.0000 O   0  0
   -0.9247   -6.6138    0.0000 C   0  0
   -0.3476   -7.9993    0.0000 C   0  0
    1.1398   -8.1931    0.0000 O   0  0
   -4.4475   -4.6865    0.0000 C   0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -4.5650   -3.1911    0.0000 C   0  0
   -5.8390   -2.3993    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 24  1  0
 33 34  1  0
 23 35  1  0
 35 20  1  0
 35 36  2  0
 36  5  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22649

> <plate>
PLATE 002

> <well>
A2

> <supplier_cmpd_name>
Ticagrelor

> <ctcr_id>
3171

> <supplier_cmpd_id>
T0179

> <smiles>
CCCSc1nc(NC2CC2c3ccc(F)c(F)c3)c4nnn(C5CC(OCCO)C(O)C5O)c4n1

> <pd_targets>
{SLC29A1,P2RY12}

> <pathway_gtopdb>
{Transporter,"Membrane receptor","Electrochemical transporter","Family A G protein-coupled receptor","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","SLC28 and SLC29 fam
ilies of nucleoside transporters","Nucleotide-like receptor (family A GPCR)","SLC29 Facilitative nucleoside transporter family","Purine receptor"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","G protein-coupled receptors","SLC28 and SLC29 families of nucleoside transporters","P2Y receptors","SLC29 family"}

> <pathway_reactome>
{"Transport of small molecules","Signal Transduction","SLC-mediated transmembrane transport","Signaling by GPCR","Transport of vitamins",nucleosides,"and related molecules","GPCR ligand binding","Tran
sport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)","Nucleotide-like (purinergic) receptors","P2Y receptors"}

> <broad_targets>
{P2RY12}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{2096989-55-6,2096989556,2096989-56-7,2096989567,"Ticagrelor  Form",SCHEMBL2157189,"Ticagrelor Related Compound 16",HMS3652C10,HMS3740I11,BCP05311,STL453527,AKOS026749815,NCGC00389785-01,NCGC003897850
1,AK-59715,AK59715,DB-015849,DB015849,FT-0675226,FT0675226,FT-0699670,FT0699670,"AR-C 126532XX;AZD 6140;AZD6140;AZD-614","ARC 126532XX;AZD 6140;AZD6140;AZD614",T0179,S4079,Ticagrelor}

> <pdid>
PD009197

> <targets>
{"P2 Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{22052291}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 33  0  0  1  0            999 V2000
   16.0422   -0.7979    0.0000 Cl  0  5
    0.3470    3.9090    0.0000 C   0  0
    1.8104    3.5799    0.0000 C   0  0
    2.2582    2.1474    0.0000 O   0  0
    3.7225    1.8180    0.0000 C   0  0
    4.7389    2.9212    0.0000 O   0  0
    4.1703    0.3856    0.0000 C   0  0  2  0  0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    8.1173    0.8252    0.0000 C   0  0
    9.1376    1.9248    0.0000 C   0  0
   10.6000    1.5910    0.0000 C   0  0
   11.0422    0.1577    0.0000 C   0  0
   10.0219   -0.9419    0.0000 C   0  0
    8.5595   -0.6081    0.0000 C   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.3993   -2.9127    0.0000 C   0  0
   -0.5521   -4.1515    0.0000 C   0  0
    0.9435   -4.0368    0.0000 O   0  0
   -1.2001   -5.5043    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
   13.5422   -0.7979    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 17  1  0
 31 32  2  0
M  CHG  2   1  -1  33   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22650

> <plate>
PLATE 002

> <well>
A3

> <supplier_cmpd_name>
Benazepril hydrochloride

> <ctcr_id>
1108

> <supplier_cmpd_id>
T0180

> <smiles>
[Cl-].CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCc3ccccc3N(CC(O)=O)C2=O.[H+]

> <pd_targets>
{ACE,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,Protease,"Primary active transporter","Metallo protease","ATP-binding cassette","Metallo protease MAE clan","ABCB subfamily","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","ATP-binding cassette transporter family","MA: Metallo (M) Peptidases","ABCB subfamily","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of lipids","Metabolism of Angiotensinogen to Angiotensins","Metabolism of steroids","Bile acid and bile salt metabolism","
Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{"BENAZEPRIL HYDROCHLORIDE",86541-74-4,86541744,"Benazepril HCl",Lotensin,Cibacen,Cibacene,Briem,Tensanil,Zinadril,Cibace,Labopol,"CGS 14824A HCl","Benazepril (hydrochloride)",UNII-N1SN99T69T,UNIIN1SN
99T69T,"CGS 14824A",MFCD00895734,C24H29ClN2O5,CHEBI:3012,N1SN99,T0180,SAM001246712,1505200,Prestw-1129,"Benazepril hydrochloride",CPD000469199}

> <pdid>
PD006990

> <targets>
{}

> <classes>
{antihypertensive,"ACE inhibitor"}

> <pubchem_cids>
{5362123,67107870}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    0.3871    7.3487    0.0000 C   0  0
    1.4376    6.2780    0.0000 C   0  0
    1.0363    4.8318    0.0000 O   0  0
    2.0874    3.7605    0.0000 C   0  0
    3.5398    4.1354    0.0000 O   0  0
    1.6861    2.3143    0.0000 O   0  0
    2.7117    1.2364    0.0000 C   0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    1.3949    1.7454    0.0000 C   0  0
    4.1685    1.5408    0.0000 C   0  0
    4.6146    2.9729    0.0000 O   0  0
    5.1865    0.4381    0.0000 O   0  0
    6.6508    0.7675    0.0000 C   0  0
    7.6683   -0.3347    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 14  1  0
 24 18  1  0
 24 25  1  0
 13 26  1  0
 11 27  1  0
  7 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22651

> <plate>
PLATE 002

> <well>
A4

> <supplier_cmpd_name>
Loteprednol etabonate

> <ctcr_id>
7840

> <supplier_cmpd_id>
T0181

> <smiles>
CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl

> <pd_targets>
{ABCC3,ABCB11,NR3C1}

> <pathway_gtopdb>
{Transporter,"Transcription factor","Primary active transporter","Nuclear receptor","ATP-binding cassette","Nuclear hormone receptor subfamily 3","ABCC subfamily","ABCB subfamily","Nuclear hormone rec
eptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","ABCC subfamily","ABCB subfamily","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of steroids","Generic Transcription Pathway","Bile acid and bile salt metabolism","FO
XO-mediated transcription","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of b
ile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist","phospholipase inhibitor"}

> <synonyms>
{W219981,SW219981-1,SW2199811,"SW219981 1",BRD-K43659793-001-01-6,BRDK43659793001016,"BRD K43659793 001 01 6",S1669,"Loteprednol etabonate"}

> <pdid>
PD003115

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129010030}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 S   0  0
    0.1801   -6.9172    0.0000 C   0  0
   -0.8360   -8.0206    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 11  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  6  1  0
 28 10  1  0
 28 29  1  6
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22652

> <plate>
PLATE 002

> <well>
A5

> <supplier_cmpd_name>
Fluticasone propionate

> <ctcr_id>
7789

> <supplier_cmpd_id>
T0188

> <smiles>
CCC(=O)O[C@]1([C@H](C)CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)C(O)C[C@]12C)C(=O)SCF

> <pd_targets>
{NR3C1,PGR,NR3C2,PLA2G4A}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear
 hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Glycerophospholipid turnover","Steroid hormone receptors","Phospholipase A<sub>2</sub>","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","Signal Transduction","RNA Polymerase II Transcription","Post-translational protein modification","Signaling by GPCR","Generic Transcription
 Pathway",SUMOylation,"GPCR downstream signalling","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","G alpha (i) signalling events","FOXO-mediated transcription of oxidative s
tress","metabolic and neuronal genes","SUMOylation of intracellular receptors","Opioid Signalling","G-protein mediated events","PLC beta mediated events","Ca-dependent events","phospho-PLA2 pathway"}

> <broad_targets>
{NR3C1,NR3C2,PGR,PLA2G4A}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{SW219965-1,BRD-K40517875-001-01-0,S1992,"Fluticasone propionate"}

> <pdid>
PD000354

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129010019}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -7.9792    8.9707    0.0000 O   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9672   11.1982    0.0000 C   0  0  1  0  0  0
   -4.9612   12.3120    0.0000 C   0  0
   -5.4218   13.7403    0.0000 C   0  0
   -4.4158   14.8541    0.0000 C   0  0
   -4.8762   16.2817    0.0000 O   0  0
   -2.9492   14.5394    0.0000 O   0  0
   -7.4340   11.5161    0.0000 C   0  0
   -7.8928   12.9442    0.0000 O   0  0
   -8.4417   10.4050    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
  7 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22653

> <plate>
PLATE 002

> <well>
A6

> <supplier_cmpd_name>
Pemetrexed acid

> <ctcr_id>
10953

> <supplier_cmpd_id>
T0189

> <smiles>
Nc1nc(=O)c2c([nH]cc2CCc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]1

> <pd_targets>
{GART,TYMS,DHFR,THYA,FOLA,SHMT1,SLC46A1,FOLR2,ALOX15B,DFRA17,FOLR1,ATIC,SLC19A1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor",Ligase,Transferase,Oxidoreductase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC46 family of folate transporters","SLC19 family of vita
min transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"2.1.2.- Hydroxymethyl-","formyl- and related transferases","2.1.1.- Methyltransferases","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Eicosanoid turnover","SLC
46 family of folate transporters",Lipoxygenases,"SLC19 family of vitamin transporters"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of proteins","Metabolism of nucleotides",Mitotic,"Metabolism of vitamins and cofactors","Metabolism of lipids","Post-translational protein modification","Nucleobas
e biosynthesis","Mitotic G1 phase and G1/S transition","Metabolism of water-soluble vitamins and cofactors","Fatty acid metabolism","Asparagine N-linked glycosylation","Purine ribonucleoside monophosp
hate biosynthesis","G1/S Transition","Metabolism of folate and pterines","Arachidonic acid metabolism","Transport to the Golgi and subsequent modification","G1/S-Specific Transcription","Synthesis of 
15-eicosatetraenoic acid derivatives","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
{ATIC,DHFR,GART,TYMS}

> <broad_moa>
{"dihydrofolate reductase inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{Pemetrexed,137281-23-3,"Pemetrexed disodium",Alimta,LY231514,UNII-04Q9AIZ7NO,"Pemetrexed acid",CHEBI:63616,04Q9AIZ7NO,LY-231514,C20H21N5O6,"137281-23-3 (free acid)","LY 231514",NSC-698037,LY-2315,"Al
imta (TN)",LYA,"Pemetrexed (INN:BAN)","HSDB 7316",1juj,"Pemetrexed (TN)","Pemetrexed (INN)","Alimta (TN) (Lilly)",SCHEMBL7968,"US9422297, Pemetrexed",CHEMBL225072,DTXSID2048329,"Premetrexed (Common mi
s-spelling)",ZINC1540998,BDBM50027656,CP0119,NSC698037,AKOS015896253,AKOS016842348,AC-1701,CS-1297,DB00642,NCGC00166414-11,NCGC00167517-01,NCGC00242485-01,AS-30680,HY-10820,DB-024764,P2288,A12668,D074
72,S-4927,41413-EP2270012A1,41413-EP2270013A1,41413-EP2305681A1,41413-EP2311838A1,41421-EP2270012A1,41421-EP2270013A1,41421-EP2305681A1,41421-EP2311838A1,89077-EP2270012A1,89077-EP2270013A1,89077-EP23
05681A1,AB01273937-01,281P233,Q415220,J-502393,"L-Glutamic acid,3-d)pyrimidin-5-yl)ethyl)benzoyl)-",1006872-74-7,T0189}

> <pdid>
PD009875

> <targets>
{DHFR,GARFT,"Thymidylate synthase"}

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

> <pubchem_cids>
{135410875}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   -4.3141   -9.2735    0.0000 C   0  0
   -3.3079   -8.1610    0.0000 C   0  0
   -2.3012   -7.0479    0.0000 C   0  0
   -1.2945   -5.9348    0.0000 C   0  0
    0.1705   -6.2486    0.0000 N   0  0
    0.7759   -7.6210    0.0000 C   0  0
    2.2682   -7.4694    0.0000 N   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 N   0  0
    5.1828   -6.0130    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
   -0.0030   -2.9951    0.0000 O   0  0
    1.2883   -5.2495    0.0000 C   0  0
    0.0210   -8.9181    0.0000 N   0  0
   -1.4702   -9.0246    0.0000 C   0  0
   -2.1250  -10.3741    0.0000 C   0  0
   -1.2837  -11.6159    0.0000 C   0  0
    0.2125  -11.5082    0.0000 C   0  0
    1.0538  -12.7501    0.0000 N   0  0
    0.8673  -10.1587    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 15  1  0
 13 26  1  0
 26 27  2  0
 26 28  1  0
 28  5  1  0
 28  8  2  0
  6 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22654

> <plate>
PLATE 002

> <well>
A7

> <supplier_cmpd_name>
Linagliptin

> <ctcr_id>
2030

> <supplier_cmpd_id>
T0191

> <smiles>
CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCCC(N)C5

> <pd_targets>
{DPP4,FAP,CHRM1,DPP9,"DPP IV",LYPLA1,POU2F1,POU2F2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Transcription factor",Protease,"Family A G protein-coupled receptor",Hydrolase,"Serine protease","Small molecule receptor (family A GPCR)","Serine p
rotease SC clan","Monoamine receptor","Serine protease S9B subfamily","Serine protease S9A subfamily","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","G protein-coupled receptors","SC: Serine (S) Peptidases","Acetylcholine receptors (muscarinic)","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Signal Transduction","Gene expression (Transcription)","Peptide hormone metabolism","Signaling by GPCR","MAPK family signaling cascades","RNA Polymerase III Transcription","
RNA Polymerase II Transcription","Incretin synthesis",secretion,"and inactivation","GPCR ligand binding","MAPK1/MAPK3 signaling","RNA Polymerase III Transcription Initiation","RNA polymerase II transc
ribes snRNA genes",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Class A/1 (Rhodopsin-like receptors)","RAF/MAP kinase cascade","RNA Polymerase III Transcription Initiation From Typ
e 3 Promoter","Amine ligand-binding receptors","RAS processing","Muscarinic acetylcholine receptors"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{SCHEMBL195962,SCHEMBL17124941,HMS3656N16,HMS3750G07,"Linagliptin Impurity 10 (S-Isomer)","Linagliptin Impurity 10 (SIsomer)",STL452911,AKOS026677573,NCGC00389240-01,NCGC0038924001,AK134946,FT-0670793
,FT0670793,F0001-2392,F00012392,1383917-84-7,1383917847,T0191,S3031,Linagliptin}

> <pdid>
PD009181

> <targets>
{DPP-4}

> <classes>
{Proteases}

> <pubchem_cids>
{57389748}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 33  0  0  1  0            999 V2000
    9.8823   -2.2456    0.0000 Na  0  3
    7.3823   -2.2456    0.0000 Na  0  3
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9893   -5.3760    0.0000 O   0  0
    3.5431   -6.8090    0.0000 P   0  0
    2.0798   -7.1384    0.0000 O   0  5
    3.0965   -8.2409    0.0000 O   0  5
    4.5598   -7.9119    0.0000 O   0  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18  8  1  0
 18 12  1  0
 18 19  1  1
  9 20  1  0
 20  4  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  4  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
M  CHG  4   1   1   2   1  30  -1  31  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22655

> <plate>
PLATE 002

> <well>
A8

> <supplier_cmpd_name>
Prednisolone phosphate sodium

> <ctcr_id>
4868

> <supplier_cmpd_id>
T0208

> <smiles>
[Na+].[Na+].C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@]34C)C1CC[C@]2(O)C(=O)CO[P]([O-])([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"prednisolone sodium phosphate",125-02-0,125020,HMS3264J09,AKOS015962823,AC-2371,AC2371,CCG-213527,CCG213527,T0208,1505712,"Prednisolone phosphate sodium","PREDNISOLONE SODIUM PHOSPHATE"}

> <pdid>

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{45357933,45006142}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -3.9069    5.2492    0.0000 C   0  0
   -5.2089    5.9957    0.0000 C   0  0
   -5.2144    7.4965    0.0000 C   0  0
   -6.5164    8.2430    0.0000 C   0  0
   -6.5219    9.7438    0.0000 C   0  0
   -7.8239   10.4903    0.0000 C   0  0
   -7.8294   11.9911    0.0000 C   0  0
   -9.1307   12.7372    0.0000 O   0  0
   -6.5329   12.7454    0.0000 O   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10  2  1  0
 10 11  2  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 14 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22656

> <plate>
PLATE 002

> <well>
A9

> <supplier_cmpd_name>
Seratrodast

> <ctcr_id>
10959

> <supplier_cmpd_id>
T0212

> <smiles>
CC1=C(C)C(=O)C(=C(C)C1=O)c1cc(CCCCCCC(=O)O)ccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2320856-63-9,2320856639,AKOS015950828,ZINC100084544,T0212,Seratrodast}

> <pdid>
PD055214

> <targets>
{COX,TXA2R}

> <classes>
{Immunology/Inflammation,Metabolism,Neuroscience}

> <pubchem_cids>
{51346749}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 C   0  0
  -10.3802   -3.0265    0.0000 C   0  0
   -9.1607   -3.8779    0.0000 S   0  0
   -9.6143   -5.3077    0.0000 C   0  0
   -8.7243   -6.5151    0.0000 O   0  0
  -11.1143   -5.3181    0.0000 N   0  0
  -11.5877   -3.8947    0.0000 C   0  0
  -13.0148   -3.4326    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
 13 22  1  0
 22 23  2  0
 23 10  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22657

> <plate>
PLATE 002

> <well>
A10

> <supplier_cmpd_name>
Pioglitazone

> <ctcr_id>
2804

> <supplier_cmpd_id>
T0214

> <smiles>
CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1

> <pd_targets>
{FABI,ABCB11,PPARA,CISD2,PPARG,CISD1,MAOB,ALDH1A1,AKR1B1,CYP3A4,ABCC4,MAOA,CA2,RXRA,TRPM3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Unclassified protein",Oxidoreductase,"Primary active transporter","Nuclear receptor","Cytochrome P450",Lyase,"ATP-binding cassette","Nuclear hormone recepto
r subfamily 1","Cytochrome P450 family 3","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 3A","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C mem
ber 1","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Ion channels","ATP-binding cassette transporter family","Nuclear hormone receptors","Catecholamine turnover","1.-.-.- Oxidoreductases","Cytochrome P450","Carbonic anhy
drases","Voltage-gated ion channels","ABCB subfamily","1C. Peroxisome proliferator-activated receptors","CYP3 family","ABCC subfamily","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Hemostasis,"Transport of small molecules","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations","Platelet activation","signalin
g and aggregation","O2/CO2 exchange in erythrocytes","Ion channel transport","Metabolism of steroids","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specia
lized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","Bile acid and bile salt metabol
ism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Amine Oxidase reactions","Ethanol oxidation","Metabolism of steroid hormones","Biosynthesis of DHA
-derived SPMs","Platelet degranulation","TRP channels","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Biogenic amine
s are oxidatively deaminated to aldehydes by MAOA and MAOB","Pregnenolone biosynthesis","Biosynthesis of maresins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis 
of maresin-like SPMs"}

> <broad_targets>
{PPARG,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{RESTW131,Pioglitazone,111025-46-8,111025468,Actos,105355-27-9,105355279,Pioglitazona,Pioglitazonum,Glustin,"Pioglitazonum (INN-Latin)","Pioglitazonum (INNLatin)","Pioglitazona (INN-Spanish)","Pioglit
azona (INNSpanish)","5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)thiazolidine-2,4-dione","5(4(2(5ethylpyridin2yl)ethoxy)benzyl)thiazolidine2,4dione",Zactos,Duetact,"U 72107",AD-4833,AD4833,Pioglit,T021
4,S2590,Prestw-1314,Pioglitazone}

> <pdid>
PD009788

> <targets>
{Ferroptosis,PPAR}

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

> <pubchem_cids>
{4829}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   -3.7146   -4.8930    0.0000 C   0  0
   -2.5902   -3.9002    0.0000 C   0  0
   -1.1671   -4.3770    0.0000 C   0  0
   -0.0420   -3.3837    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    4.2146   -6.5095    0.0000 Cl  0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2276   -3.3960    0.0000 C   0  0
    5.5311   -1.9271    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22658

> <plate>
PLATE 002

> <well>
A11

> <supplier_cmpd_name>
Losartan potassium

> <ctcr_id>
493

> <supplier_cmpd_id>
T0215

> <smiles>
CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4

> <pd_targets>
{CYP3A4,PDE4A,PDE4B,PDE4C,PDE4D,ADRA1A,ADRA1B,ADRA1D,AGTR1B,AGTR1,AGTR2,AMPC,PDE3A,PDE3B,ACE,ALD,GP6,AGTR1A,ABCB11,ABCC4,SLCO1B3,SLCO1B1,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Adhesion,Transporter,"Cytochrome P450",Phosphodiesterase,"Family A G protein-coupled receptor",Hydrolase,Protease,"Primary active transporter","Electrochemical transporter"
,"Cytochrome P450 family 3","Phosphodiesterase 4","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Phosphodiesterase 3","Metallo protease","ATP-binding cassette","Cysteine
 protease","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 3A","Phosphodiesterase 4A","Monoamine receptor","Short peptide receptor (family A GPCR)","Phosphodies
terase 3A","Metallo protease MAE clan","ABCB subfamily","Cysteine protease CA clan","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 family 2C","Cytochr
ome P450 3A4","Adrenergic receptor","Angiotensin receptor","Metallo protease M2 family","Cysteine protease C1A family","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","Peptidases and proteinases","ATP-binding cassette transporter family","SLC superfamily of solute carriers","CYP3 family
","Angiotensin receptors","MA: Metallo (M) Peptidases","ABCB subfamily","ABCC subfamily","SLCO family of organic anion transporting polypeptides","CYP2 family: drug metabolising subset","M2: Angiotens
in-converting  (ACE and ACE2)"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Signal Transduction",Hemostasis,"Metabolism of lipids","Peptide hormone metabolism","Signaling by GPCR","Platelet activation","signaling and aggregation","Biologi
cal oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of Angiotensinogen to Angiotensins","GPCR ligand binding","GPVI-mediated activation cascade","Metabolism of ster
oids","Response to elevated platelet cytosolic Ca2+","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metab
olism","Platelet degranulation","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins","Peptide ligand-binding receptors","Synthesis of bile acids and bile salts","Recycling of bile
 acids and salts",Xenobiotics,"Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{114798-26-4,114798264,"DUP 89",Lortaan,Cozaar,"LOSARTAN POTASSIUM",Hyzaar,UNII-JMS50MPO89,UNIIJMS50MPO89,CHEBI:6541,MK-954,MK954,JMS50MPO89,DTXSID7023227,"DuP 753",MFCD00865831,NCGC00095125-01,NCGC00
09512501,"Losartan (INN:BAN)",DSSTox_CID_3227,DSSToxCID3227,DSSTox-CID-3227,"DSSTox CID 3227",DSSTox_RID_76933,DSSToxRID76933,DSSTox-RID-76933,"DSSTox RID 76933",DSSTox_GSID_23227,DSSToxGSID23227,DSST
ox-GSID-23227,"DSSTox GSID 23227",C22,1504268,Prestw-1433,LOSARTAN,Losartan}

> <pdid>
PD001204

> <targets>
{}

> <classes>
{antihypertensive,"AT1 angiotensin II antagonist"}

> <pubchem_cids>
{3961}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1886    6.0105    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.5133   -2.9102    0.0000 C   0  0
    1.9910   -3.1685    0.0000 C   0  0
    2.5062   -4.5772    0.0000 C   0  0
    1.5439   -5.7278    0.0000 C   0  0
    0.0662   -5.4697    0.0000 C   0  0
   -0.4490   -4.0609    0.0000 C   0  0
   -1.9267   -3.8029    0.0000 Cl  0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   11.5867   -2.2448    0.0000 O   0  0
   11.5872   -0.7448    0.0000 S   0  0
   12.8867    0.0044    0.0000 O   0  0
   12.8859   -1.4954    0.0000 O   0  0
   10.2874    0.0056    0.0000 C   0  0
   10.2874    1.5056    0.0000 C   0  0
    8.9884    2.2556    0.0000 C   0  0
    7.6894    1.5056    0.0000 C   0  0
    7.6894    0.0056    0.0000 C   0  0
    8.9884   -0.7444    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 14 28  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22659

> <plate>
PLATE 002

> <well>
B2

> <supplier_cmpd_name>
Amlodipine Besylate

> <ctcr_id>
5003

> <supplier_cmpd_id>
T0231

> <smiles>
CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C.O[S](=O)(=O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AMLODIPINE BESYLATE",111470-99-6,111470996,"Amlodipine benzenesulfonate","Amlodipine besilate","Amlodipine (besylate)",Istin,Amdepin,Amdipin,Amlodin,Pelmec,C26H31ClN2O8S,(S)-Amlodipine;levoamlodipin
e,(S)Amlodipine;levoamlodipine,"Amlodipine besylate (Norvasc)",CHEBI:2669,T0231,1505202,"Amlodipine Besylate"}

> <pdid>
PD008989

> <targets>
{}

> <classes>
{"Ca channel blocker"}

> <pubchem_cids>
{60496,11330522}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
    8.9971    1.5004    0.0000 C   0  0
    7.6981    2.2504    0.0000 C   0  0
    7.6981    3.7504    0.0000 N   0  0
    6.3990    4.5004    0.0000 C   0  0
    5.1000    3.7504    0.0000 C   0  0
    5.1000    2.2504    0.0000 N   0  0
    6.3990    1.5004    0.0000 C   0  0
    6.3990   -0.0003    0.0000 N   0  0
    5.1012   -0.7525    0.0000 C   0  0
    5.1036   -2.2525    0.0000 C   0  0
    6.4038   -3.0004    0.0000 C   0  0
    7.7016   -2.2484    0.0000 C   0  0
    7.6993   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22660

> <plate>
PLATE 002

> <well>
B3

> <supplier_cmpd_name>
Modaline sulfate

> <ctcr_id>
10964

> <supplier_cmpd_id>
T0235

> <smiles>
OS(=O)(=O)O.Cc1nccnc1N1CCCCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MODALINE SULFATE","Modaline (sulfate)",2856-75-9,2856759,"2-Methyl-3-piperidinopyrazine sulfate (1:1)","2Methyl3piperidinopyrazine sulfate (1:1)","W 3207B","2-Methyl-3-piperidinopyrazine monosulfate
","2Methyl3piperidinopyrazine monosulfate","Modaline sulfate (USAN)",UNII-NH3315AI6E,UNIINH3315AI6E,NSC-89277,NSC89277,W3207B,"W 3207 B",Pyrazine,2-met,2met,T0235,"Modaline sulfate"}

> <pdid>

> <targets>
{MAO,Monoamine Oxidase}

> <classes>
{Metabolism,Neuronal Signaling}

> <pubchem_cids>
{17859}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 N   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4983   -0.7520    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22661

> <plate>
PLATE 002

> <well>
B4

> <supplier_cmpd_name>
Sulfanilylurea

> <ctcr_id>
10965

> <supplier_cmpd_id>
T0241

> <smiles>
NC(=O)NS(=O)(=O)c1ccc(N)cc1

> <pd_targets>
{FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Sulfacarbamide,547-44-4,547444,SULFANILYLUREA,4-Amino-N-carbamoylbenzenesulfonamide,4AminoNcarbamoylbenzenesulfonamide,Sulfaurea,Sulphaurea,Sulfanilcarbamid,Sulfanyluree,Urosulfan,Urosulfane,Sulfanyl
harnstoff,4-Sulfacarbamide,4Sulfacarbamide,Euvernil,Uractyl,Uramid,Urenil,(4-aminophenyl)sulfonylur,(4aminophenyl)sulfonylur,T0241,Sulfanilylurea}

> <pdid>
PD000191

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11033}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.7073    1.5264    0.0000 C   0  0
   -7.1996    1.6863    0.0000 O   0  0
   -7.8081    3.0582    0.0000 C   0  0
   -9.3004    3.2182    0.0000 C   0  0
   -9.9089    4.5901    0.0000 N   0  0
  -11.4012    4.7501    0.0000 C   0  0
  -12.0093    6.1213    0.0000 C   0  0
   -9.0271    5.8046    0.0000 C   0  0
   -9.6368    7.1751    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 19 28  2  0
 28 29  1  0
 29 30  2  0
 30 12  1  0
 30 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22662

> <plate>
PLATE 002

> <well>
B5

> <supplier_cmpd_name>
Tilorone dihydrochloride

> <ctcr_id>
5733

> <supplier_cmpd_id>
T0244

> <smiles>
CCN(CC)CCOc1ccc2c(c1)C(=O)c3cc(OCCN(CC)CC)ccc23

> <pd_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,CHRNA7,DNAG,REP,KMT2A,MAPT,CFTR}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Enzyme,"Epigenetic regulator","Other cytosolic protein","Family A G protein-coupled receptor","Ligand-gated ion channel",Transferase,Reader,"Other ion channel","Smal
l molecule receptor (family A GPCR)","Nicotinic acetylcholine receptor",Bromodomain,"Chloride channel","Monoamine receptor","Nicotinic acetylcholine receptor alpha subunit","Cystic fibrosis transmembr
ane conductance regulator","Acetylcholine receptor"}

> <pathway_chembl>
{"Ion channels","Other protein targets",Enzymes,"Ligand-gated ion channels","Anti-infective targets","Chromatin modifying enzymes","Other ion channels","Nicotinic acetylcholine receptors","Viral prote
in targets","2.1.1.43 Histone methyltransferases (HMTs)","Chloride channels","Coronavirus (CoV) proteins",CFTR}

> <pathway_reactome>
{"Neuronal System",Disease,"Gene expression (Transcription)",Autophagy,"Transmission across Chemical Synapses","Infectious disease","RNA Polymerase II Transcription",Macroautophagy,"Neurotransmitter r
eceptors and postsynaptic signal transmission","SARS-CoV Infections","Generic Transcription Pathway","Selective autophagy","Acetylcholine binding and downstream events","SARS-CoV-2 Infection","Transcr
iptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events",Aggrephagy,"Postsynaptic nicotinic acetylcholine receptors","SARS-CoV-2 Genome Replication and Transcription","RUNX
1 regulates genes involved in megakaryocyte differentiation and platelet function","Post NMDA receptor activation events","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Rep
lication of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"interferon inducer"}

> <synonyms>
{27591-97-5,27591975,Bis-DEAE-fluorenone,BisDEAEfluorenone,Tilorona,Tiloronum,"2,7-Bis-DEAE-fluorenone","2,7BisDEAEfluorenone",UNII-O6W7VEW6KS,UNIIO6W7VEW6KS,C25H34N2O3,"Amixin IC","Tilorone hydrochlo
ride","2,7-Bis(2-(diethylamino)ethoxy)-9H-fluoren-9-one","2,7Bis(2(diethylamino)ethoxy)9Hfluoren9one",9H-Fluoren-9-one,9HFluoren9one,2,7-bis(2-(diethylamino)eth,7bis(2(diethylamino)eth,T0244,2300009,"
Tilorone dihydrochloride",TILORONE}

> <pdid>
PD000088

> <targets>
{}

> <classes>
{antiviral}

> <pubchem_cids>
{5475}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 O   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4409    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    5.2095   -7.4959    0.0000 O   0  0
    3.9148   -9.7490    0.0000 O   0  0
    5.2157  -10.4975    0.0000 C   0  0
    5.2188  -11.9983    0.0000 C   0  0
    6.5196  -12.7469    0.0000 N   0  0
    6.5249  -14.2469    0.0000 C   0  0
    7.8265  -14.9924    0.0000 C   0  0
    9.1229  -14.2379    0.0000 O   0  0
    9.1177  -12.7379    0.0000 C   0  0
    7.8161  -11.9924    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  3  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22663

> <plate>
PLATE 002

> <well>
B6

> <supplier_cmpd_name>
Mycophenolate mofetil

> <ctcr_id>
1425

> <supplier_cmpd_id>
T0245

> <smiles>
COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(=O)OCCN3CCOCC3

> <pd_targets>
{ABCB11,ABCC4,IMPDH1,IMPDH2,PTS,ALDH1A1,LMNA,HPGD}

> <pathway_gtopdb>
{Transporter,Enzyme,"Other nuclear protein","Primary active transporter",Oxidoreductase,"ATP-binding cassette","ABCB subfamily","ABCC subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","Eicosanoid turnover","ABCB subfamily","ABCC subfamily","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,Hemostasis,Disease,"Cell Cycle","Metabolism of lipids","Platelet activation","signaling and aggregation","Infectious disease","Metabolism of vitamins and cofactors","Biological oxidations"
,Mitotic,"Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","SARS-CoV Infections","Metabolism of cofactors","Phase I - Functionalization of compounds","M Phase","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Bile acid and bile salt metabolism","Platelet degranulation","Potential therapeutics for SARS","Tetrahydrobiopterin (BH4) synthesis",recycling,"salvage and r
egulation","Ethanol oxidation","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Synthesis of bile acids and bile salts","Mitotic Anaphase","Biosynthesis of D-series resolvins","Syn
thesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{IMPDH1,IMPDH2}

> <broad_moa>
{"dehydrogenase inhibitor","inositol monophosphatase inhibitor"}

> <synonyms>
{C23H31NO7,NCGC00159459-02,NCGC0015945902,ACMC-20msyz,ACMC20msyz,CHEMBL3210645,HMS3654P16,BCP12786,BCP27678,ANW-53823,ANW53823,AKOS030228217,"Mycophenolate Mofetil-d4 (deuterated)","Mycophenolate Mofe
tild4 (deuterated)",MCULE-4341497570,MCULE4341497570,AK-98658,AK98658,H944,DB-062658,DB062658,FT-0631127,FT0631127,FT-0652331,FT0652331,FT-0672560,FT0672560,Q27165305,CellCept;RS-61443;R,CellCept;RS61
443;R,T6293,T0245,S1501,"Mycophenolate Mofetil","Mycophenolate mofetil"}

> <pdid>
PD000743

> <targets>
{Dehydrogenase}

> <classes>
{Metabolism}

> <pubchem_cids>
{4271}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.3092    5.2494    0.0000 C   0  0  2  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  1  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  2  0  0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  2  0  0  0
    2.5984    1.4941    0.0000 C   0  0
    3.8959    0.7415    0.0000 O   0  0
    5.2080    5.9891    0.0000 O   0  0
    6.5072    5.2376    0.0000 C   0  0  1  0  0  0
    7.8084    5.9839    0.0000 C   0  0  2  0  0  0
    7.8127    7.4839    0.0000 O   0  0
    9.1053    5.2303    0.0000 C   0  0  1  0  0  0
   10.4065    5.9767    0.0000 O   0  0
    9.1011    3.7303    0.0000 C   0  0
   10.3981    2.9767    0.0000 O   0  0
    7.8000    2.9840    0.0000 O   0  0
    6.5031    3.7376    0.0000 C   0  0  2  0  0  0
    5.2028    2.9881    0.0000 C   0  0
    5.2008    1.4881    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 C   0  0
   -5.1903   -1.4829    0.0000 O   0  0
   -3.9072   -5.2404    0.0000 C   0  0  1  0  0  0
   -5.2088   -5.9860    0.0000 O   0  0
   -2.6108   -5.9949    0.0000 C   0  0  2  0  0  0
   -2.6160   -7.4949    0.0000 O   0  0
   -1.3092   -5.2494    0.0000 C   0  0  1  0  0  0
   -0.0127   -6.0039    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  6
 14 15  1  0
 11 16  1  1
 17 16  1  1
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 17  1  0
 25 26  1  6
 26 27  1  0
  4 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32  2  1  0
 32 33  1  1
 34 33  1  6
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 34  1  0
 43 44  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22664

> <plate>
PLATE 002

> <well>
B7

> <supplier_cmpd_name>
Acarbose

> <ctcr_id>
1836

> <supplier_cmpd_id>
T0247

> <smiles>
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O

> <pd_targets>
{IMA1,AMY2,SI,GAA,MGAM,MGAM2,CWH41,MAL12,AMY1A,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{"Digestion and absorption",Disease,Metabolism,Digestion,"Diseases of metabolism","Biological oxidations","Digestion of dietary carbohydrate","Diseases of carbohydrate metabolism","Phase I - Functiona
lization of compounds","Intestinal saccharidase deficiencies","Glycogen storage diseases","Ethanol oxidation","Glycogen storage disease type II (GAA)"}

> <broad_targets>
{AMY2A,MGAM}

> <broad_moa>
{"glucosidase inhibitor"}

> <synonyms>
{56180-94-0,56180940,Glucobay,Precose,Acarbosum,Prandase,CHEBI:2376,MFCD00869592,"BAY-g 5421","BAYg 5421",C25H43NO18,SMR000466376,SR-01000759407,SR01000759407,Acarbose/,Glucobay;,Prandase;,Precose;,"A
carbose,(S)","Precose (TN)","Acarbose (JAN/USAN/INN)",MLS000759506,MLS001,SAM001246733,1505172,CPD000466376,ACARBOSE}

> <pdid>
PD000582

> <targets>
{}

> <classes>
{antidiabetes,antiobesity,antihyperlipidaemia,"alpha-glucosidase & saccharase inhibitor"}

> <pubchem_cids>
{41774}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1875    2.6385    0.0000 C   0  0
   -4.6545    2.9516    0.0000 F   0  0
   -2.1832    3.7527    0.0000 F   0  0
   -3.6501    4.0654    0.0000 F   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4886   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    9.0866   -5.2610    0.0000 F   0  0
    7.7875   -7.5110    0.0000 C   0  0
    9.0866   -8.2610    0.0000 F   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8904   -8.2609    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 20  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22665

> <plate>
PLATE 002

> <well>
B8

> <supplier_cmpd_name>
Sitagliptin

> <ctcr_id>
1051

> <supplier_cmpd_id>
T0242

> <smiles>
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F

> <pd_targets>
{DPP4,DPP8,FAP,"DPP IV",DPP7,DPP9,ACE}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,"Serine protease","Metallo protease","Serine protease SC clan","Metallo protease MAE clan","Serine protease S9B subfamily","Serine protease S9A subfamily","Seri
ne protease S28 family","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","MA: Metallo (M) Peptidases","S9: Prolyl oligopeptidase","S28: Lysosomal Pro-Xaa carboxypeptidase","M2: Angiotensin-converting  (ACE a
nd ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System","Peptide hormone metabolism","Innate Immune System","Incretin synthesis",secretion,"and inactivation","Neutrophil degranulation","Metabolism of Angiotensinoge
n to Angiotensins",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{LEZ763,QFP0P1DV7Z,Sitagliptan,Sitagliptin,486460-32-6,486460326,Januvia,MK-0431,MK0431,Xelevia,"Sitagliptin phosphate",UNII-QFP0P1DV7Z,UNIIQFP0P1DV7Z,Tesavel,CHEBI:40237,"Sitagliptin (Prop.INN)","Sit
agliptin (INN:BAN)",sitagliptina,sitagliptine,sitagliptinum,Sitagliptin/,SR-,SR,T0242,1505831,SITAGLIPTIN}

> <pdid>
PD003506

> <targets>
{}

> <classes>
{"DPP4 inhibitor",antidiabetic}

> <pubchem_cids>
{4369359}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 F   0  0
   -3.0655    4.4450    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22666

> <plate>
PLATE 002

> <well>
B9

> <supplier_cmpd_name>
Gemcitabine

> <ctcr_id>
2701

> <supplier_cmpd_id>
T0251

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F

> <pd_targets>
{REP,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B,TYMS,CMPK1}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","1.17.4.1 Ribonucleoside-diphosphate reductases","2.1.1.- Methyltransferases","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Infectious disease",Mitotic,"Metabolism of nucleotides","SARS-CoV Infections","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphospha
tes","SARS-CoV-1 Infection","G1/S Transition","SARS-CoV-1 Genome Replication and Transcription","G1/S-Specific Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{CMPK1,RRM1,RRM2,TYMS}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{gemcitabine,95058-81-4,95058814,"2'-Deoxy-2',2'-difluorocytidine","2'Deoxy2',2'difluorocytidine","2',2'-Difluorodeoxycytidine","2',2'Difluorodeoxycytidine","Gemcitabine HCl",dFdC,"GEMCITABINE HYDROCH
LORIDE","Cytidine, 2'-deoxy-2',2'-difluoro-","Cytidine, 2'deoxy2',2'difluoro","Gemcitabine free base",UNII-B76N6SBZ8R,UNIIB76N6SBZ8R,103882-84-4,103882844,LY188011,2',2'-,T0251,T6069,S1714,Prestw-1266
,Gemcitabine,Gemcitabine}

> <pdid>
PD003524

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60750}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
   -1.3015    2.2494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 S   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -6.5128    8.2353    0.0000 O   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5031    5.2349    0.0000 C   0  0
   -7.8052    5.9795    0.0000 C   0  0
   -6.4975    3.7349    0.0000 C   0  0
   -7.7992    4.4798    0.0000 C   0  0
   -3.9200    9.7451    0.0000 C   0  0
   -2.6240   10.5004    0.0000 C   0  0
   -5.2218   10.4902    0.0000 C   0  0
   -3.9259   11.2451    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 15 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  7 28  2  0
 28 29  1  0
 29 30  2  0
 30  5  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22667

> <plate>
PLATE 002

> <well>
B10

> <supplier_cmpd_name>
Probucol

> <ctcr_id>
1320

> <supplier_cmpd_id>
T0254

> <smiles>
CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C

> <pd_targets>
{ALOX15,MAPT,HPN,ABCA1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Transporter,Oxidoreductase,Protease,"Primary active transporter","Serine protease","ATP-binding cassette","Serine protease PA clan","ABCA subfamily","Serine protease 
S1A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","ATP-binding cassette transporter family",Lipoxygenases,"ABCA subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Signal Transduction",Disease,"Metabolism of lipids","Transmission across Chemical Synapses","Signaling by Receptor Tyrosine Kinases","Disorders of transmembrane transpor
ters","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by MET","ABC transporter disorders","Biosynthesis of DPA-
derived SPMs","Activation of NMDA receptors and postsynaptic events","MET Receptor Activation","Defective ABCA1 causes TGD","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","Biosyn
thesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{ABCA1,ABCB11,CES1}

> <broad_moa>
{"atherogenesis inhibitor"}

> <synonyms>
{probucol,23288-49-5,23288495,Lorelco,Biphenabid,Bisphenabid,Lurselle,Bisbid,Lesterol,Lursell,DH-581,DH581,Panavir,Probucolum,Sinlestal,"Probucolum (INN-Latin)","Probucolum (INNLatin)","DH 581","Aceto
ne bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole","Acetone bis(3,5ditertbutyl4hydroxyphenyl) mercaptole",4,4'-(Isopropylidenedithio)bi,4'(Isopropylidenedithio)bi,T0254,1501109,Prestw-384,Probucol,
PROBUCOL}

> <pdid>
PD001899

> <targets>
{Virus Protease}

> <classes>
{antihyperlipidemic,Anti-infection}

> <pubchem_cids>
{4912}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 12  0  0  0  0            999 V2000
   15.2999    1.5088    0.0000 Li  0  3
   12.7999    1.5088    0.0000 Li  0  3
   10.2999    1.5088    0.0000 Li  0  3
    3.9000    2.2500    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.5986   -1.5008    0.0000 C   0  0
    3.8971   -2.2516    0.0000 O   0  5
    1.2993   -2.2504    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
    2.5761    1.5169    0.0000 C   0  0
    1.2762    0.7683    0.0000 O   0  5
    2.5773    3.0169    0.0000 O   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
M  CHG  6   1   1   2   1   3   1   8  -1  12  -1  15  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22668

> <plate>
PLATE 002

> <well>
B11

> <supplier_cmpd_name>
Lithium citrate tribasic tetrahydrate

> <ctcr_id>
6617

> <supplier_cmpd_id>
T0256

> <smiles>
[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lithium citrate","Trilithium citrate",919-16-4,919164,"Citric acid trilithium salt","Lithium citrate anhydrous","CITRIC ACID, TRILITHIUM SALT","Lithium citrate tribasic tetrahydrate",1,2,"3-Propanet
ricarboxylic acid","3Propanetricarboxylic acid",2-hydroxy-,2hydroxy,"trilithium sal",T0256,T3605,1504269,Gastrodenol,"LITHIUM CITRATE"}

> <pdid>
PD009021

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{13520,5129076}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 41  0  0  1  0            999 V2000
    5.7014   -3.0617    0.0000 C   0  0
    5.2600   -4.4953    0.0000 C   0  0
    6.2812   -5.5941    0.0000 O   0  0
    3.7969   -4.8296    0.0000 O   0  0
    2.7751   -3.7302    0.0000 C   0  0
    1.3120   -4.0645    0.0000 C   0  0
    0.8706   -5.4981    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.3666   -4.3062    0.0000 O   0  0
    0.7315   -5.3280    0.0000 C   0  0
    0.0218   -6.6946    0.0000 C   0  0
    1.0365   -7.7994    0.0000 C   0  0
    2.4007   -7.1758    0.0000 C   0  0
    2.2293   -5.6856    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  6
 28 30  1  0
 30 19  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35  8  1  0
 35 18  1  0
 35 36  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22669

> <plate>
PLATE 002

> <well>
C2

> <supplier_cmpd_name>
Amcinonide

> <ctcr_id>
232

> <supplier_cmpd_id>
T0261

> <smiles>
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]24C

> <pd_targets>
{RORC,HIF1A,NPSR1,NR3C1,ANXA1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Ion channel","Nuclear receptor",Protease,"Family A G protein-coupled receptor","Other ion channel","Nuclear hormone receptor subfamily 1","Cysteine 
protease","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3",Annexin,"Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Short peptide receptor (family A
 GPCR)","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Neuropeptide receptor","Nuclear hormone receptor subfamil
y 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","1F. Retinoic acid-related orphans","Neuropeptide S receptor","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli",Disease,"Signal Transduction","RNA Polymerase II Transcription","Cellular responses to stress","Infectious disease","Signali
ng by GPCR","Generic Transcription Pathway","Cellular response to hypoxia","Leishmania infection","GPCR ligand binding","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of
 Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","FOXO-mediated transcription","Class A/1 (Rhodopsin-like receptors)","RUNX3 Regulates Immune Response and Cell Migration","An
ti-inflammatory response favouring Leishmania parasite infection","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Peptide ligand-binding receptors","ADORA2B mediated 
anti-inflammatory cytokines production","Formyl peptide receptors bind formyl peptides and many other ligands"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW147,amcinonide,51022-69-6,51022696,Cyclocort,Amcinonidum,Triamcinolonacetatcyclopentanonid,CL-34699,CL34699,Visderm,"CL 34699",UNII-423W026MA9,UNII423W026MA9,MLS000028656,MLS001333715,CHEBI:3119
9,423W026MA9,Amcinonido,SMR000058920,amcinonida,"Amcinonidum (INN-Latin)","Amcinonidum (INNLatin)",Prestw-1476,Amcinonide}

> <pdid>
PD000863

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{443958}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
   -0.0436   -3.3826    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9548   -6.4986    0.0000 C   0  0
    1.5625   -7.8709    0.0000 C   0  0
    3.0540   -8.0302    0.0000 O   0  0
    0.6791   -9.0832    0.0000 O   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22670

> <plate>
PLATE 002

> <well>
C3

> <supplier_cmpd_name>
Zomepirac Sodium

> <ctcr_id>
3199

> <supplier_cmpd_id>
T0264

> <smiles>
Cn1c(CC(O)=O)cc(C)c1C(=O)c2ccc(Cl)cc2

> <pd_targets>
{LMNA,SMN1,CYP1A2,TSHR,PTGS2,PTGS1,ALD}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,"Membrane receptor",Reader,"Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,"Methyl-lysine/arginine binding protein","Cytoc
hrome P450 family 1","Peptide receptor (family A GPCR)","Tudor domain","Cytochrome P450 family 1A","Glycohormone receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","CYP1 family","Glycoprotein hormone receptors",Cyclooxygenase}

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA",Metabolism,Disease,Mitotic,"Metabolism of non-coding RNA","Biological oxidations","Infectious disease","Metabolism of lipids","M Phase","snRNP Assembly","Phase I - Fu
nctionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by
 substrate type","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Mitotic Anaphase",Xenobiotics,"Anti-inflammatory response favouring Leishma
nia parasite infection","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylate
d by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGDR2}

> <broad_moa>
{"prostaglandin synthesis inhibitor"}

> <synonyms>
{zomepirac,33369-31-2,33369312,"ZOMEPIRAC SODIUM","5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid","5(4Chlorobenzoyl)1,4dimethyl1Hpyrrole2acetic acid","(5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-
pyrrol-2-yl)acetic acid","(5(4Chlorobenzoyl)1,4dimethyl1Hpyrrol2yl)acetic acid",UNII-822G987U9J,UNII822G987U9J,2-(5-(4-chlorobenzoyl)-1,2(5(4chlorobenzoyl)1,"4-dimethylpyrrol-2-yl)acetic ac","4dimethy
lpyrrol2yl)acetic ac",1500615}

> <pdid>
PD001718

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{5733}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.2443   -5.8182    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 S   0  0
   -1.2250   -6.6252    0.0000 O   0  0
    0.2425   -6.9344    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22671

> <plate>
PLATE 002

> <well>
C4

> <supplier_cmpd_name>
Zonisamide

> <ctcr_id>
4313

> <supplier_cmpd_id>
T0267

> <smiles>
N[S](=O)(=O)Cc1noc2ccccc12

> <pd_targets>
{NFO,BLM,CA2,CA9,CA12,CA1,CA15,CA4,CA7,CA13,CA14,CYNT,CA5B,MAO,CA6,MTCA1,CA5A,CA3,NCE103,MAOB,LMNA,1272966,MTCA2,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,SCN1B,SCN2B,SCN3B,SCN4B,C
ACNA1G,CACNA1H,CACNA1I,CA8,CA10,CA11,MAOA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Ion channel","Unclassified protein",Hydrolase,Lyase,Oxidoreductase,"Voltage-gated ion channel","Voltage-gated sodium channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Carbonic anhydrases","Catecholamine turnover","Voltage-gated ion channels","Voltage-gated sodium channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"DNA Repair","Transport of small molecules","Cellular responses to external stimuli",Metabolism,"Immune System","Cell Cycle","Developmental Biology","DNA Double-Strand Break Repair","O2/CO2 exchange 
in erythrocytes","Cellular responses to stress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Biological oxidations",Mitotic,"Nervous system development","Homology Di
rected Repair","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Signaling by Interleukins","Phase I - Functionalization of compounds","M Phase","Axon guidance",
"HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Amine Oxidase reactions","M
itotic Metaphase and Anaphase","L1CAM interactions","NCAM signaling for neurite out-growth","HDR through Homologous Recombination (HRR)","Interleukin-12 signaling","Biogenic amines are oxidatively dea
minated to aldehydes by MAOA and MAOB","Mitotic Anaphase","Interaction between L1 and Ankyrins","NCAM1 interactions","Homologous DNA Pairing and Strand Exchange","Gene and protein expression by JAK-ST
AT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CA1,CA10,CA11,CA12,CA13,CA14,CA2,CA3,CA4,CA5A,CA5B,CA6,CA7,CA8,CA9,CACNA1G,CACNA1H,CACNA1I,MAOA,MAOB,SCN10A,SCN11A,SCN1A,SCN1B,SCN2A,SCN2B,SCN3A,SCN3B,SCN4A,SCN4B,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"sodium channel blocker","T-type calcium channel blocker"}

> <synonyms>
{zonisamide,68291-97-4,68291974,Zonegran,"1,2-Benzisoxazole-3-methanesulfonamide","1,2Benzisoxazole3methanesulfonamide","1,2-benzoxazol-3-ylmethanesulfonamide","1,2benzoxazol3ylmethanesulfonamide",Exc
eglan,Excegram,"Zonisamidum (Latin)","Zonisamida (Spanish)",AD-810,AD810,Zonisamida,Zonisamidum,CI-912,CI912,3-(Sulfamoylmethyl)-1,3(Sulfamoylmethyl)1,2-benzi,2benzi,T0267,SAM002548957,Prestw-1162,Zon
isamide,CPD000596519}

> <pdid>
PD002942

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5734,11967800}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 20  0  0  0  0            999 V2000
    5.0987   -2.2518    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1954   -3.0153    0.0000 C   0  0
   -5.2033   -1.5153    0.0000 O   0  5
   -6.4908   -3.7717    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  8 19  2  0
 19  3  1  0
 19 20  1  0
M  CHG  2   1   1  17  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22672

> <plate>
PLATE 002

> <well>
C5

> <supplier_cmpd_name>
Meclofenamate Sodium

> <ctcr_id>
6050

> <supplier_cmpd_id>
T0260

> <smiles>
[Na+].Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"MECLOFENAMATE SODIUM",6385-02-0,6385020,Meclomen,"Sodium meclofenamate",Meclonax,Movens,"Meclofenamic acid sodium salt","Meclofenamic acid sodium","Meclofenamate (sodium)",MECLODIUM,"Sodium 2-((2,6-
dichloro-3-methylphenyl)amino)benzoate","Sodium 2((2,6dichloro3methylphenyl)amino)benzoate",UNII-9MMQ0Y,UNII9MMQ0Y,T0260,SAM002548942,1500377,"Meclofenamate Sodium",CPD000058785}

> <pdid>

> <targets>
{}

> <classes>
{antiinflammatory,antipyretic}

> <pubchem_cids>
{4038}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
   -7.2226   -5.0795    0.0000 C   0  0
   -6.1714   -4.0094    0.0000 C   0  0
   -4.7181   -4.3840    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    2.2134   -4.7091    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
  8 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22673

> <plate>
PLATE 002

> <well>
C6

> <supplier_cmpd_name>
Hydrocortisone Valerate

> <ctcr_id>
6825

> <supplier_cmpd_id>
T0276

> <smiles>
CCCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C)C(=O)CO

> <pd_targets>
{HIF1A,KMT2A,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,Reader,Protease,"Nuclear receptor",Bromodomain,"Cysteine protease","Nuclear hormone receptor subfamily 3","Cysteine protease CA clan","Nuclear hor
mone receptor subfamily 3 group C","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","2.1.1.43 Histone methyltransferases (HMTs)","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Cellular responses to stress","RNA Polymerase II Transcription","Cellular response to hypoxia","Generic Transcription Pathw
ay","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX1","FOXO-mediated transcription","RUNX1 regulates genes involved in megakaryocyte diff
erentiation and platelet function","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{HMS2093J15,Pharmakon1600-01505438,Pharmakon160001505438,NSC759133,CCG-213442,CCG213442,NSC-759133,SBI-0206848.P001,SBI0206848.P001,AB01563315_01,AB0156331501,AB01563315-01,"AB01563315 01",SR-05000002
014,SR05000002014,SR-05000002014-1,SR050000020141,BRD-A25143711-001-01-4,BRDA25143711001014,T0276,1505438,"Hydrocortisone Valerate","HYDROCORTISONE VALERATE"}

> <pdid>
PD000409

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{45006145}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
   -6.1706   -4.0096    0.0000 C   0  0
   -4.7181   -4.3840    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 O   0  0
    2.2139   -4.7107    0.0000 C   0  0
    2.6605   -6.1427    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 20 21  1  6
 20 22  1  0
 22 11  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26  7  1  0
 26 10  1  0
 26 27  1  6
  7 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22674

> <plate>
PLATE 002

> <well>
C7

> <supplier_cmpd_name>
Hydrocortisone butyrate

> <ctcr_id>
1513

> <supplier_cmpd_id>
T0270

> <smiles>
CCCC(=O)O[C@@]1(CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C)C(=O)CO

> <pd_targets>
{HIF1A,KMT2A,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,Reader,Protease,"Nuclear receptor",Bromodomain,"Cysteine protease","Nuclear hormone receptor subfamily 3","Cysteine protease CA clan","Nuclear hor
mone receptor subfamily 3 group C","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","2.1.1.43 Histone methyltransferases (HMTs)","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Cellular responses to stress","RNA Polymerase II Transcription","Cellular response to hypoxia","Generic Transcription Pathw
ay","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX1","FOXO-mediated transcription","RUNX1 regulates genes involved in megakaryocyte diff
erentiation and platelet function","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Spectrum_001651,Spectrum001651,Spectrum-001651,"Spectrum 001651",Spectrum2_001106,Spectrum2001106,Spectrum2-001106,"Spectrum2 001106",Spectrum3_001589,Spectrum3001589,Spectrum3-001589,"Spectrum3 0015
89",Spectrum4_000581,Spectrum4000581,Spectrum4-000581,"Spectrum4 000581",Spectrum5_001171,Spectrum5001171,Spectrum5-001171,"Spectrum5 001171",BSPBio_003158,BSPBio003158,BSPBio-003158,"BSPBio 003158",K
BioGR_001042,KBioGR001042,KBioGR-001042,"KBioGR 001042",KBioSS_002131,KBioSS002131,KBioSS-002131,"KBioSS 002131",DivK1c_000743,DivK1c000743,DivK1c-000743,"DivK1c 000743",SPECTRUM1503273,SPBio_001212,S
PBio001212,SPBio-001212,"SPBio 001212",HMS502F05,KBio1_000743,KBio1000743,KBio1-000743,"KBio1 000743",KBio2_002131,KBio2002131,KBio2-002131,"KBio2 002131",KBio2_004699,KBio2004699,KBio2-004699,"KBio2 
004699",KBio2_00726,KBio200726,KBio2-00726,"KBio2 00726",T0270,1503273,"Hydrocortisone butyrate","HYDROCORTISONE BUTYRATE"}

> <pdid>
PD001010

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{5702240}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 23  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.8933    0.7554    0.0000 C   0  0  2  0  0  0
    5.1897    1.5099    0.0000 O   0  0
    2.5912    1.5016    0.0000 C   0  0
    2.5855    3.0016    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18  9  1  0
 18 19  1  6
  7 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22675

> <plate>
PLATE 002

> <well>
C8

> <supplier_cmpd_name>
Lactitol monohydrate

> <ctcr_id>
346

> <supplier_cmpd_id>
T0299

> <smiles>
OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{laxative}

> <synonyms>
{LUCITOL4GUCOPYANOSID,Cellobiotol,GLUCITOL-4-GUCOPYANOSIDE,GLUCITOL4GUCOPYANOSIDE,4-O-beta-D-Glucopyranosyl-D-glucitol,4ObetaDGlucopyranosylDglucitol,Cellobiitol,535-94-4,535944,beta-D-glucopyranosyl-
(1->4)-D-glucitol,betaDglucopyranosyl(1>4)Dglucitol,Lactosit,Spectrum_001688,Spectrum001688,Spectrum-001688,"Spectrum 001688",SpecPlus_000530,SpecPlus000530,SpecPlus-000530,"SpecPlus 000530",Spectrum2
_001613,Spectrum2001613,Spectrum2-001613,"Spectrum2 001613",Spectrum3_000982,Spectrum3000982,Spectrum3-000982,"Spectrum3 000982",Spectrum4_001108,Spectrum4001108,Spectrum4-001108,"Spectrum4 001108",Sp
e,T0299,T0585,1503989,"Lactitol monohydrate",Maltitol}

> <pdid>
PD000776

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{160514}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    9.1483    3.8854    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4767    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  2  0  0  0
   -1.9861    4.9820    0.0000 O   0  0
   -0.5491    6.6300    0.0000 C   0  0
   -1.5661    7.7325    0.0000 O   0  0
    0.9150    6.9601    0.0000 C   0  0
    1.3620    8.3928    0.0000 O   0  0
    2.8261    8.7229    0.0000 C   0  0
    3.8431    7.6204    0.0000 O   0  0
    3.2731   10.1556    0.0000 C   0  0
    4.7372   10.4858    0.0000 C   0  0
    5.1842   11.9185    0.0000 C   0  0
    4.1672   13.0210    0.0000 O   0  5
    6.6475   12.2484    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -2.1132    4.3307    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
  9 22  1  0
 22  6  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27  5  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  3
 35  3  1  0
 35 28  1  0
M  CHG  2   1   1  20  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22676

> <plate>
PLATE 002

> <well>
C9

> <supplier_cmpd_name>
Methylprodnisolone Sodium Succinate

> <ctcr_id>
4041

> <supplier_cmpd_id>
T0294

> <smiles>
[Na+].C[C@H]1CC2C3CC[C@](O)(C(=O)COC(=O)CCC([O-])=O)[C@@]3(C)C[C@H](O)C2[C@@]4(C)C=CC(=O)C=C14

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS2093A09,AKOS016011114,CCG-213144,CCG213144,"6I+/--Methylprednisolone 21-hemisuccinate sodium salt","6I+/Methylprednisolone 21hemisuccinate sodium salt",T0294,1503255,"Methylprodnisolone Sodium Suc
cinate","METHYLPREDNISOLONE SODIUM SUCCINATE"}

> <pdid>

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{44270140}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22677

> <plate>
PLATE 002

> <well>
C10

> <supplier_cmpd_name>
Hexylresorcinol

> <ctcr_id>
3480

> <supplier_cmpd_id>
T0314

> <smiles>
CCCCCCc1ccc(O)cc1O

> <pd_targets>
{ALOX5,TSHR,TP53,CYP3A4,MAPT,PPO2,RORC,ALOX15,LEF,FTL,TYR,HTT,AMPC,TOP1,TGM2,PPO1,TYRP1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Other cytosolic protein","Unclassified protein",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450","Nuclear receptor",Protease,H
ydrolase,Isomerase,Aminoacyltransferase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Metallo protease","Protein-glutamine glutamyl-transferase"
,"Glycohormone receptor","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F memb
er 3","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","1.-.-.- Oxidoreductases","DNA topoisomerases","2.3.2.- Aminoacyltransferases",Lipo
xygenases,"Glycoprotein hormone receptors","CYP3 family","1F. Retinoic acid-related orphans","2.3.2.13 Transglutaminases"}

> <pathway_reactome>
{Metabolism,Disease,"Cell Cycle","Neuronal System","Gene expression (Transcription)","Vesicle-mediated transport","Metabolism of proteins","Metabolism of lipids","Infectious disease","Cell Cycle Check
points","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Membrane Trafficking","Metabolism of amino acids and derivatives","Post-translational protein modification","Biosynth
esis of specialized proresolving mediators (SPMs)","Leishmania infection","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway
","Uptake and actions of bacterial toxins","trans-Golgi Network Vesicle Budding","Melanin biosynthesis",SUMOylation,"Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","p53-De
pendent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxi
ns","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishman
ia parasite infection","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP
2 expression and activity","SUMOylation of DNA replication proteins","Biosynthesis of DPAn-3-derived 13-series resolvins","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p5
3","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{TYR}

> <broad_moa>
{"tyrosinase inhibitor"}

> <synonyms>
{hexylresorcinol,4-Hexylresorcinol,4Hexylresorcinol,136-77-6,136776,"4-hexylbenzene-1,3-diol","4hexylbenzene1,3diol","4-Hexyl-1,3-benzenediol","4Hexyl1,3benzenediol",4-n-Hexylresorcinol,4nHexylresorci
nol,Antascarin,Ascaricid,Ascarinol,Oxana,p-Hexylresorcinol,pHexylresorcinol,Adrover,Caprokol,Hidesol,Crystoids,"1,3-Benzenediol, 4-hexyl-","1,3Benzenediol, 4hexyl",Prenso,T0314,1500330,Hexylresorcinol
,HEXYLRESORCINOL}

> <pdid>
PD002309

> <targets>
{Apoptosis,Bacterial,Glucosidase,Parasite}

> <classes>
{topical antiseptic,anthelmintic,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3610}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    4.0097   -3.2952    0.0000 O   0  0
    1.6332   -2.2426    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22678

> <plate>
PLATE 002

> <well>
C11

> <supplier_cmpd_name>
Citiolone

> <ctcr_id>
2175

> <supplier_cmpd_id>
T0316

> <smiles>
CC(=O)NC1CCSC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{lipotropic,"mucolytic agent"}

> <synonyms>
{citiolone,1195-16-0,1195160,Citiolase,17896-21-8,17896218,Thioxidrene,Ahctl,"Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-","Acetamide, N(tetrahydro2oxo3thienyl)",Achtl,"DL-N-Acetylhomocysteine thiolact
one","DLNAcetylhomocysteine thiolactone",AHCT,"N-Acetylhomocysteine thiolactone","NAcetylhomocysteine thiolactone",N-(2-Oxotetrahydrothiophen-3-yl)acetamide,N(2Oxotetrahydrothiophen3yl)acetamide,N-Ace
tyl-dl-ho,NAcetyldlho,T0316,1503205,Prestw-644,Citiolone,CITIOLONE,"N-Acetyl-DL-homocysteine Thiolactone"}

> <pdid>
PD001052

> <targets>
{}

> <classes>
{hepatoprotectant}

> <pubchem_cids>
{14520}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    6.1356   -1.0519    0.0000 C   0  0
    5.2020   -2.2259    0.0000 O   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0  2  0  0  0
   -2.5245    2.0171    0.0000 N   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -0.9014    4.0465    0.0000 O   0  0
   -3.4702    4.4390    0.0000 C   0  0
   -3.2445    5.9219    0.0000 F   0  0
   -4.6415    5.3761    0.0000 F   0  0
   -4.8674    3.8934    0.0000 F   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1866   -0.3858    0.0000 C   0  0
   -4.1219   -1.5585    0.0000 C   0  0
   -5.5842   -1.2247    0.0000 O   0  0
   -3.7881   -3.0209    0.0000 C   0  0
   -2.4366   -3.6717    0.0000 C   0  0
   -1.0852   -3.0209    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.3661   -4.1302    0.0000 O   0  0
    0.9167   -5.5255    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3334   -4.5740    0.0000 O   0  0
    4.8170   -4.7955    0.0000 C   0  0
   -4.9611   -3.9603    0.0000 S   0  0
   -4.7354   -5.4432    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 16  1  0
 23 24  1  0
 24  5  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  3  1  0
 28 29  1  0
 29 30  1  0
 20 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22679

> <plate>
PLATE 002

> <well>
D2

> <supplier_cmpd_name>
Colchicine

> <ctcr_id>
8186

> <supplier_cmpd_id>
T0320

> <smiles>
COc1cc2CC[C@H](NC(=O)C(F)(F)F)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNII-56PC0J2FKW,UNII56PC0J2FKW,"UNII 56PC0J2FKW",76129-16-3,76129163,"76129 16 3",IDN-5005,IDN5005,"IDN 5005",NSC320301,56PC0J2FKW,"COLCHICINE DERIV",MLS002703053,"Colchicine, 10-demethoxy-10-(methyl
thio)-17,17,17-trifluoro-","Colchicine, 10demethoxy10(methylthio)17,17,17trifluoro",Colchicine,10deme}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{330851}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 11  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22680

> <plate>
PLATE 002

> <well>
D3

> <supplier_cmpd_name>
D-Sorbitol

> <ctcr_id>
1520

> <supplier_cmpd_id>
T0332

> <smiles>
OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{D-Iditol,DIditol,Iditol,25878-23-3,25878233,"(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol","(2R,3S,4S,5R)hexane1,2,3,4,5,6hexol",D-Idit,DIdit,UNII-82FOM4R7CD,UNII82FOM4R7CD,82FOM4R7CD,24557-79-7,24557797,"
Iditol, D-","Iditol, D",9001-32-5,9001325,"EINECS 246-314-3","EINECS 2463143","Iditol, DL-","Iditol, DL",SCHEMBL16549,CHEBI:17459,HMS3264A12,Pharmakon1600-01300043,Pharmakon160001300043,ZINC5131989,MF
CD09,T0332,T0414,T0529,T4959,T3756,1300043,D-Sorbitol,D-Mannitol,Dulcitol,Mannitol,Allitol,SORBITOL}

> <pdid>
PD000463

> <targets>
{}

> <classes>
{"sweetening agent and humectant"}

> <pubchem_cids>
{90540}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19  6  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22681

> <plate>
PLATE 002

> <well>
D4

> <supplier_cmpd_name>
Rosiglitazone

> <ctcr_id>
5579

> <supplier_cmpd_id>
T0334

> <smiles>
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3

> <pd_targets>
{PPARD,TRPC5,PPARA,PPARG,FFAR1,MAOA,CISD2,MAOB,AGTR1A,ABCB11,CISD1,CYP3A4,HSD17B10,KDM4E,HPGD,LMNA,RXRA,RARG,ABCC4,KCNH2,SLC10A1,CA2,TBXAS1,TRPM3,ACSL4}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Membrane receptor",Enzyme,"Unclassified protein",Transporter,"Epigenetic regulator","Other nuclear protein","Nuclear receptor","Voltage-gated ion channel","Famil
y A G protein-coupled receptor",Oxidoreductase,"Primary active transporter","Cytochrome P450",Eraser,"Electrochemical transporter",Lyase,"Nuclear hormone receptor subfamily 1","Transient receptor pote
ntial channel","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Lysine demethylase","Nuclear hormone receptor subfamily 2
","Potassium channels","SLC superfamily of solute carriers","Cytochrome P450 family 5","Nuclear hormone receptor subfamily 1 group C","Lipid-like ligand receptor (family A GPCR)","Short peptide recept
or (family A GPCR)","ABCB subfamily","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group B","ABCC subfami
ly","Voltage-gated potassium channel","SLC10 family of sodium-bile acid co-transporters","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor s
ubfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3","Free fatty acid receptor","Angiotensin receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 2 group
 B member 1","Nuclear hormone receptor subfamily 1 group B member 3","Cytochrome P450 5A1"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"Nuclear hormone receptors","Voltage-gated ion channels","G protein-coupled receptors","Catecholamine turnover","ATP-binding cassette transporter family"
,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","SLC superfamily of solute carriers","Carbonic anhydrases","1C. Peroxisome proliferator-activated receptors","Transient Receptor 
Potential channels","Free fatty acid receptors","Angiotensin receptors","ABCB subfamily","CYP3 family","1.14.11.- Histone demethylases","Prostaglandin synthases","2B. Retinoid X receptors","1B. Retino
ic acid receptors","ABCC subfamily","Potassium channels","SLC10 family of sodium-bile acid co-transporters",CYP5,"CYP7 and CYP8 families","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Gene expression (Transcription)","Cell Cycle",Hemostasis,"Muscle contraction","Transport of small molecules","The citric acid (TCA) cycle and respiratory electron 
transport","Nervous system development","Metabolism of lipids","RNA Polymerase II Transcription","Integration of energy metabolism","Biological oxidations","Metabolism of amino acids and derivatives",
Mitotic,"Platelet activation","signaling and aggregation","Cardiac conduction","O2/CO2 exchange in erythrocytes","Ion channel transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Axon guidanc
e","Metabolism of steroids","Generic Transcription Pathway","Regulation of insulin secretion","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Br
anched-chain amino acid catabolism","M Phase","Response to elevated platelet cytosolic Ca2+","Phase 3 - rapid repolarisation","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing 
channels","Pyruvate metabolism","Netrin-1 signaling","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Free fatty acids regulate insulin secretion","Amin
e Oxidase reactions","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Nuclear Receptor transcription pathway","Platelet degranulation","Cytochr
ome P450 - arranged by substrate type","TRP channels","Regulation of pyruvate dehydrogenase (PDH) complex","Role of second messengers in netrin-1 signaling","Activation of gene expression by SREBF (SR
EBP)","MECP2 regulates transcription factors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Synthesis of b
ile acids and bile salts","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Mitotic Anaphase","Recycling of bile acids and salts",Eicosanoids,"Intracellular metabolism of fatty acids re
gulates insulin secretion","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bi
le salts via 27-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{FFAR1,PPARG,TRPC5,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{rosiglitazone,122320-73-4,122320734,Avandia,"5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione","5(4(2(Methyl(pyridin2yl)amino)ethoxy)benzyl)thiazolidine2,4dione",Brl-49653,Brl4
9653,Rosiglizole,"Brl 49653","rosiglitazone (Avandia)",BRL49653,Avandaryl,"TDZ 01",Avandamet,C18H19N3O3S,CHEBI:50122,MFCD0087176,T0334,1504263,Rosiglitazone,ROSIGLITAZONE}

> <pdid>
PD010041

> <targets>
{Autophagy,Ferroptosis,PPAR,TRP Channel}

> <classes>
{antidiabetic,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{77999}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    5.0987   -1.1267    0.0000 Na  0  3
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  5
   -1.3032   -3.7490    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   1   1  10  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22682

> <plate>
PLATE 002

> <well>
D5

> <supplier_cmpd_name>
Sodium salicylate

> <ctcr_id>
189

> <supplier_cmpd_id>
T0335

> <smiles>
[Na+].Oc1ccccc1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"salicylate de sodium",SCHEMBL8922293,HMS500P03,"Sodium salicylate",54-21-7,54217,"Sodium 2-hydroxybenzoate","Sodium 2hydroxybenzoate",Salsonin,Clin,Enterosalicyl,Enterosalil,Entrosalyl,Glutosalyl,Ke
rasalicyl,Magsalyl,Alysine,Aroall,Kerosal,Nadisal,Salisod,"Benzoic a",T0335,1500533,"SODIUM SALICYLATE"}

> <pdid>
PD001760

> <targets>
{}

> <classes>
{keratolytic}

> <pubchem_cids>
{23698465,16760658}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    5.1422   -5.3703    0.0000 C   0  0
    4.1252   -6.4729    0.0000 C   0  0
    4.5720   -7.9048    0.0000 O   0  0
    2.6611   -6.1428    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  8  1  0
 28 12  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22683

> <plate>
PLATE 002

> <well>
D6

> <supplier_cmpd_name>
Prednisolone-21-acetate

> <ctcr_id>
515

> <supplier_cmpd_id>
T0337

> <smiles>
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C

> <pd_targets>
{HIF1A,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Cellular responses to stress","RNA Polymerase II Transcription","Cellular response to hypoxia","Generic Transcription Pathw
ay","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"Prednisolone 21-acetate","Prednisolone 21acetate","11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate","11,17Dihydroxy3,20dioxopregna1,4dien21yl acetate",MLS000861600,CHEMBL1519597,HMS2802G03,B
BL036317,CCG-43930,CCG43930,STL450998,AKOS025149896,SMR000460384,VS-13418,VS13418,FT-0674006,FT0674006,SR-01000633805-1,SR010006338051,BRD-A83567094-00,BRDA8356709400,T0337,S2570,Prednisolone-21-aceta
te,"Prednisolone Acetate"}

> <pdid>
PD001790

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{4895}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   15.6025    1.5193    0.0000 C   0  0
   14.3024    0.7712    0.0000 O   0  0
   14.2993   -0.7296    0.0000 C   0  0
   15.5984   -1.4796    0.0000 C   0  0
   15.5984   -2.9796    0.0000 C   0  0
   14.2994   -3.7296    0.0000 C   0  0
   13.0004   -2.9797    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 18  1  0
 30 22  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22684

> <plate>
PLATE 002

> <well>
D7

> <supplier_cmpd_name>
Carvedilol phosphate

> <ctcr_id>
1656

> <supplier_cmpd_id>
T0342

> <smiles>
COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,ADRB1,KDM4E,MAPT,GAA,HTR1B,KCNH2,ADRA1A,ADRA1B,HTR1A,MAPK1,HTR4,ADRB2,ADRA1D,KMT2A,APP,RORC,RYR2,FFP,MTOR,HTR2B,SLC6A4,ADRB3,DRD3,ABCB1,SLC22A2,SLC22A1,SLC6A2,DRD2,HTR2C,SLC6A3,S
LC47A1,TLR4,KCNK2,KCNK10,UGT1A1,HTR2A,HTR6,CACNA1C,NDUFC2,VEGFA,NPPB,GJA1,VCAM1,SELE,HIF1A,KCNJ4,KCNJ2,HCRTR2,HCRTR1}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Other cytosolic protein",Enzyme,"Ion channel","Transcription factor",Transporter,"Secreted protein",Adhesion,"Family A G protein-coupled receptor",Eraser,H
ydrolase,"Voltage-gated ion channel",Kinase,Reader,"Nuclear receptor","Ligand-gated ion channel",Transferase,"Electrochemical transporter","Primary active transporter","Small molecule receptor (family
 A GPCR)","Lysine demethylase","Potassium channels","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Ryanodine receptor","SLC superfamily of solute carriers","ATP-binding cassette"
,"Voltage-gated calcium channel","Peptide receptor (family A GPCR)","Monoamine receptor","Jumonji domain-containing","Voltage-gated potassium channel","CMGC protein kinase group","Nuclear hormone rece
ptor subfamily 1 group F","Atypical protein kinase group","SLC06 neurotransmitter transporter family","ABCB subfamily","SLC22 family of organic cation and anion transporters","SLC47 family of multidru
g and toxin extrusion transporters","Two-pore domain potassium channel","Inwardly rectifying potassium channel","Short peptide receptor (family A GPCR)","Adrenergic receptor","Serotonin receptor","CMG
C protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","Dopamine receptor","Orexin receptor","CMGC protein kinase ERK1","Atypical p
rotein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Chromatin modifying enzymes","3.2.1.- Glycosidases","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Nuclear hormone r
eceptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Catalytic receptors","UDP glucuronosyltransferases (UGT)","Other ion channels",Adrenoceptors,"1.14.11.- Histon
e demethylases","5-Hydroxytryptamine receptors","Potassium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","R
yanodine receptors",Atypical,"SLC6 neurotransmitter transporter family","Dopamine receptors","ABCB subfamily","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and tox
in extrusion transporters","Pattern recognition receptors","Voltage-gated calcium channels","Connexins and Pannexins","Orexin receptors","Voltage-gated potassium channels","Mitogen-activated protein k
inases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","Organic cation transporters (OCT)","Toll-like receptor family","Two P domain po
tassium channels","Inwardly rectifying potassium channels","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction","Muscle contraction","Immune System","Gene expression (Transcription)",Metabolism,"Transport of small molecules","Developmental Biology","Vesicle-media
ted transport",Hemostasis,"Cellular responses to external stimuli","Infectious disease","Transmission across Chemical Synapses","Diseases of metabolism","Signaling by GPCR","Cardiac conduction","Innat
e Immune System","RNA Polymerase II Transcription","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Potassium Channels","Nervous sy
stem development","The citric acid (TCA) cycle and respiratory electron transport","Membrane Trafficking","Cytokine Signaling in Immune system","Cell surface interactions at the vascular wall","Cellul
ar responses to stress","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Diseases of carbohydrate metabolism","GPCR ligand binding","Phase 3 - rapid repolarisa
tion","Toll-like Receptor Cascades","Generic Transcription Pathway","Ion homeostasis","Neurotransmitter clearance","Abacavir transmembrane transport","Transport of bile salts and organic acids","metal
 ions and amine compounds","SLC transporter disorders","Tandem pore domain potassium channels","Metabolic disorders of biological oxidation enzymes","Axon guidance","Respiratory electron transport","A
TP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Gap junction trafficking and regulation","Interferon Signaling","Cellular response to hypoxia","Leishmania parasit
e growth and survival","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional 
regulation by RUNX1","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Serotonin clearance from the synaptic cleft","Organic cation/anion/zwitterion transport","Defective SLC
6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Toll Like Receptor 4 (TLR4) Cascade","TWIK related potassium channel (TREK)","Defective UGT1
A1 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Gap junction trafficking","Interferon gamma sign
aling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","GABA receptor activation","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor ac
tivation events","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","RUNX1 regulates genes involved in megakaryocyte differentiation
 and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Regulation of TP53 Activity","Organic cation transport","MyD88-independent TLR4 cascade","NCAM1 interactions","Complex I b
iogenesis","TFAP2 (AP-2) family regulates transcription of growth factors and their receptors","Gap junction assembly","GABA B receptor activation","Peptide ligand-binding receptors","ADORA2B mediated
 anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Serotonin receptors",Adrenoceptors,"MAP kinase activation","TAK1 activates NFkB by phosphorylation and activation of
 IKKs complex","Regulation of TP53 Expression and Degradation","Dopamine receptors","TRIF(TICAM1)-mediated TLR4 signaling","Transport of connexons to the plasma membrane","Activation of GABAB receptor
s","Orexin and neuropeptides FF and QRFP bind to their respective receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Activation of IRF3/IRF7 mediated b
y TBK1/IKK epsilon","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","ERK/MAPK targets","ERKs ar
e inactivated"}

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{carvedilol,72956-09-3,72956093,Coreg,Dilatrend,Eucardic,"Carvedilolum (Latin)","BM 14190",Carvedilolum,1-(9H-Carbazol-4-yloxy)-3-((2-(2-methoxyphenoxy)ethyl)amino)-2-propanol,1(9HCarbazol4yloxy)3((2(
2methoxyphenoxy)ethyl)amino)2propanol,BM-14190,BM14190,"SKF 105517",1-((9H-Carbazol-4-yl)oxy)-3-((2-(2-methoxyphenoxy)ethy,1((9HCarbazol4yl)oxy)3((2(2methoxyphenoxy)ethy,T0342,T0447,S1831,SAM001246736
,1504257,Prestw-1262,"Carvedilol phosphate",Carvedilol,CPD000449280,CARVEDILOL}

> <pdid>
PD001210

> <targets>
{Adrenergic Receptor,Autophagy}

> <classes>
{beta-adrenergic blocker,Neuronal Signaling,Autophagy,GPCR/G Protein}

> <pubchem_cids>
{2585}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    9.0983   -0.7689    0.0000 C   0  0
    7.7972   -1.5154    0.0000 O   0  0
    6.4990   -0.7623    0.0000 C   0  0
    5.1972   -1.5092    0.0000 C   0  0
    3.8990   -0.7562    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5937   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    2.6101   -7.4945    0.0000 O   0  5
    3.9019   -5.2406    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 12 30  1  0
M  CHG  2  21   1  22  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22685

> <plate>
PLATE 002

> <well>
D8

> <supplier_cmpd_name>
Nimodipine

> <ctcr_id>
6470

> <supplier_cmpd_id>
T0343

> <smiles>
COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C

> <pd_targets>
{MAPT,CACNA1D,LMNA,NFO,BLM,CYP2C19,NR1H4,CYP2J2,ADORA1,ADORA2A,NPSR1,CYP1A2,PMP22,CNR1,ABCB11,FTL,CYP2C9,CACNA1C,NR3C2,CYP3A4,CYP2D6,TRPA1,NR1I2,CACNA1A,CACNA1B,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I
,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,CACNG2,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8,ADORA3,CFTR,AHR,NFKB1,THPO,TSHR,KMT2A,MEN1,CHRM1,LEF}

> <pathway_gtopdb>
{"Other cytosolic protein","Ion channel","Other nuclear protein",Enzyme,"Transcription factor","Membrane receptor","Unclassified protein",Transporter,"Auxiliary transport protein","Epigenetic regulato
r","Voltage-gated ion channel",Protease,Hydrolase,"Cytochrome P450","Nuclear receptor","Family A G protein-coupled receptor","Primary active transporter","Other ion channel","Calcium channel auxiliary
 subunit beta family",Reader,"Voltage-gated calcium channel","Cysteine protease","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Peptide re
ceptor (family A GPCR)","Cytochrome P450 family 1","ATP-binding cassette","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3","Transient receptor potential channel","Chloride channel",Br
omodomain,"Metallo protease","Cysteine protease CA clan","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group H","Nucleotide-like receptor (family A GPCR)","Short peptide receptor (
family A GPCR)","Cytochrome P450 family 1A","Lipid-like ligand receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","Cytochrome P450 fa
mily 2D","Nuclear hormone receptor subfamily 1 group I","Cystic fibrosis transmembrane conductance regulator","Glycohormone receptor","Monoamine receptor","Metallo protease MAE clan","Cysteine proteas
e C1A family","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group H member 4","Adenosine receptor","Neuropeptide receptor","Cytochrome P450 1A1","Cannabinoid receptor","Cytochrome P450 
2C9","Nuclear hormone receptor subfamily 3 group C member 2","Cytochrome P450 3A4","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group I member 2","Acetylcholine receptor","Metallo prote
ase M34 family"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,Transporters,"Other protein targets","Voltage-gated ion channels","Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","ATP-binding cassette tr
ansporter family","Other ion channels","Aryl hydrocarbon receptor","Voltage-gated calcium channels","CYP2 family: drug metabolising subset","1H. Liver X receptor-like receptors","Adenosine receptors",
"Neuropeptide S receptor","CYP1 family","Cannabinoid receptors","ABCB subfamily","Steroid hormone receptors","CYP3 family","Transient Receptor Potential channels","1I. Vitamin D receptor-like receptor
s","Chloride channels","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","3C. 3-Ketosteroid receptors",CFTR}

> <pathway_reactome>
{"Neuronal System","Developmental Biology","Cell Cycle","DNA Repair",Metabolism,"Signal Transduction",Disease,"Vesicle-mediated transport","Metabolism of proteins","Transport of small molecules",Autop
hagy,"Immune System",Hemostasis,"Transmission across Chemical Synapses","Nervous system development",Mitotic,"DNA Double-Strand Break Repair","Biological oxidations","Metabolism of lipids","Signaling 
by GPCR","Infectious disease","Membrane Trafficking","Post-translational protein modification","Ion channel transport",Macroautophagy,"Cytokine Signaling in Immune system","Platelet activation","signa
ling and aggregation","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","M Phase","Homology Directed Repair","Phase I - Functionalization of compounds","Metabolism of s
teroids","GPCR ligand binding","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","trans-Golgi Network Vesicle Budding",SUMOylation,"B
iosynthesis of specialized proresolving mediators (SPMs)","Stimuli-sensing channels","Selective autophagy","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Uptake and actions of ba
cterial toxins","Activation of NMDA receptors and postsynaptic events","NCAM signaling for neurite out-growth","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single St
rand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","G alpha (i) 
signalling events","Golgi Associated Vesicle Biogenesis","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SPMs","TRP channels",Aggrephagy,"Interleukin-1 family signaling","Upta
ke and function of anthrax toxins","Post NMDA receptor activation events","NCAM1 interactions","Mitotic Anaphase","HDR through Homologous Recombination (HRR)",Xenobiotics,"Synthesis of bile acids and 
bile salts","Fatty acids","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","Biosynthesis of maresi
ns","Endogenous sterols","Interleukin-1 signaling","Amine ligand-binding receptors","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exch
ange","CYP2E1 reactions","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N
-hydroxylated or N-dealkylated by CYP1A2","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Musca
rinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CFTR,NR3C2}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{nimodipine,66085-59-4,66085594,Nimotop,Periplum,Nimodipino,"BAY e 9736",Nimodipinum,Admon,"Nimodipinum (INN-Latin)","Nimodipinum (INNLatin)","Nimodipino (INN-Spanish)","Nimodipino (INNSpanish)","Bay-
E 9736","BayE 9736",Bay-e-9736,Baye9736,Nimodipine-d7,Nimodipined7,CHEBI:7575,"Nimodipine (Nimotop)",C21H26N2O7,MLS000863294,Nymalize,MFCD0,T0343,1503600,Prestw-918,Nimodipine,NIMODIPINE}

> <pdid>
PD000982

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{4497}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    7.5987   -1.1217    0.0000 Cl  0  0
    5.0987   -1.1217    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 O   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22686

> <plate>
PLATE 002

> <well>
D9

> <supplier_cmpd_name>
Minaprine dihydrochloride

> <ctcr_id>
1717

> <supplier_cmpd_id>
T0338

> <smiles>
Cl.Cl.Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3

> <pd_targets>
{CYP3A4,ACHE,LMNA,AMPC,IMPA1,CYP1A2,CHRM1,CYP2D6,MAOA,DRD1,DRD2,HTR2A,HTR2B,HTR2C,SLC6A4}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Transporter,"Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor",Oxidoreductase,"Electrochemical transporter","Cytochrome P450 family 3
","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Monoamin
e receptor","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Cytochrome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor","Cytochrome P450 2D6","Dopamine receptor","Sero
tonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Acetylcholine turnover","Inositol phosphate turnover","G protein-coupled receptors","Catecholamine turnover","SLC superfamily of solute carriers","CY
P3 family","Inositol monophosphatase","CYP1 family","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter fa
mily","Dopamine receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction","Neuronal System",Disease,"Metabolism of lipids",Mitotic,"Inositol phosphate metabolism","Biological oxidations","Signaling by GPCR","Transmission across
 Chemical Synapses","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","M Phase","Synthesis of IP2",IP,"and Ins in the cytosol","Phase I - Funct
ionalization of compounds","GPCR ligand binding","Neurotransmitter clearance","Leishmania infection","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anapha
se","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Amine Oxidase reactions","Serotonin clearance from the synaptic cleft","Leishmania parasite growth and surviv
al","Biosynthesis of maresins","Synthesis of PC","Mitotic Anaphase",Xenobiotics,"Amine ligand-binding receptors","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Anti-inflam
matory response favouring Leishmania parasite infection","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Musc
arinic acetylcholine receptors","CYP2E1 reactions","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Initiation of Nuclear Envelope (NE) Reformation
"}

> <broad_targets>
{ACHE,CHRM1,DRD1,DRD2,HTR2A,HTR2B,HTR2C,MAOA,SLC6A4}

> <broad_moa>
{"serotonin reuptake inhibitor"}

> <synonyms>
{RESTW6,"Minaprine dihydrochloride","MINAPRINE HYDROCHLORIDE",25953-17-7,25953177,"Minaprine (dihydrochloride)",UNII-82Y7NT6DFT,UNII82Y7NT6DFT,30038CB,"Minaprine hydrochloride (USAN)","Minaprine HCl",
82Y7NT6DFT,"AGR 620","MINAPRIN DIHYDROCHLORIDE",4-methyl-N-(2-morpholinoethy,4methylN(2morpholinoethy,T0338,1501120,Prestw-66}

> <pdid>
PD009708

> <targets>
{}

> <classes>
{psychotropic}

> <pubchem_cids>
{33254,25058183}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 17  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22687

> <plate>
PLATE 002

> <well>
D10

> <supplier_cmpd_name>
Osalmid

> <ctcr_id>
10975

> <supplier_cmpd_id>
T0353

> <smiles>
Oc1ccc(NC(=O)c2ccccc2O)cc1

> <pd_targets>
{HSD17B10,LMNA,HPGD,STX1,KMT2A,MEN1,HTT,TP53,KDM4E,AMPC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Transcription factor",Oxidoreductase,Reader,Eraser,Hydrolase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"
}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Branch
ed-chain amino acid catabolism","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic Metaphase and Anaphase","Bi
osynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","Mitotic Anaphase","Biosynthesis of D-series resolvins","Regulation of MECP2 expression
 and activity","p53-Dependent G1 DNA Damage Response","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin l
igase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{osalmid,526-18-1,526181,2-Hydroxy-N-(4-hydroxyphenyl)benzamide,2HydroxyN(4hydroxyphenyl)benzamide,Oxaphenamide,Osalmide,4'-Hydroxysalicylanilide,4'Hydroxysalicylanilide,Oxaphenamid,Salmidochol,Oksafe
namid,Auxobil,Dribazil,Enidran,Saryuurin,Bilene,Driol,Driol-labaz,Driollabaz,Bilocol,Benzamide,2-hydroxy-N-(4-hydroxyphenyl,2hydroxyN(4hydroxyphenyl,T0353,Osalmid}

> <pdid>
PD013787

> <targets>
{RR,HBV}

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

> <pubchem_cids>
{4602}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  6  4  0  0  0  0            999 V2000
    6.4000   -0.3754    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 N   0  0
    2.6000   -1.5000    0.0000 N   0  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22688

> <plate>
PLATE 002

> <well>
D11

> <supplier_cmpd_name>
Aminoguanidine hydrochloride

> <ctcr_id>
10977

> <supplier_cmpd_id>
T0358

> <smiles>
Cl.NN=C(N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AKR1B1,NOS2,TIMP3}

> <broad_moa>
{"nitric oxide synthase inhibitor"}

> <synonyms>
{"Aminoguanidine hydrochloride",1937-19-5,1937195,"Pimagedine hydrochloride",16139-18-7,16139187,"Hydrazinecarboximidamide, monohydrochloride",Aminoguanidinehydrochloride,"Aminoguanidine HCl","Carbaza
midine hydrochloride","Guanylhydrazine hyd",T0358}

> <pdid>

> <targets>
{iNOS}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{2734687}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 Br  0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22689

> <plate>
PLATE 002

> <well>
E2

> <supplier_cmpd_name>
chlophenadione

> <ctcr_id>
3670

> <supplier_cmpd_id>
T0360

> <smiles>
Brc1ccc(cc1)C2C(=O)c3ccccc3C2=O

> <pd_targets>
{NPC1,KMT2A,MEN1,GAA,FTL,RAB9A,ALOX5}

> <pathway_gtopdb>
{Transporter,"Epigenetic regulator",Enzyme,Reader,Hydrolase,Bromodomain,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","3.2.1.- Glycosidases","Chromatin modifying enzymes","SLC65 NPC-type cholesterol transporters","2.1.1.43 Histone methyltransferases (HMTs)","
Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Transport of small molecules",Disease,"Gene expression (Transcription)","Plasma lipoprotein assembly",remodeling,"and clearance","Diseases of metabolism","RNA Polymerase II Transcription","Plasma li
poprotein clearance","Diseases of carbohydrate metabolism","Generic Transcription Pathway","LDL clearance","Glycogen storage diseases","Transcriptional regulation by RUNX1","Glycogen storage disease t
ype II (GAA)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Vesicle-mediated transport","Signal Transduction",Metabolism,"Membrane Trafficking","Signaling by
 Rho GTPases","Metabolism of lipids","trans-Golgi Network Vesicle Budding","Rho GTPase cycle","Biosynthesis of specialized proresolving mediators (SPMs)","Golgi Associated Vesicle Biogenesis","RHOBTB 
GTPase Cycle","Biosynthesis of DPA-derived SPMs","RHOBTB3 ATPase cycle","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{BROMINDIONE,1146-98-1,1146981,Fluidane,Halinone,Bromophenindione,Haldinone,p-Bromindione,pBromindione,Bromindionum,p-Bromphenylindandione,pBromphenylindandione,"2-(p-Bromophenyl)-1,3-indandione","2(p
Bromophenyl)1,3indandione","2-(4-Bromophenyl)-1,3-indandione","2(4Bromophenyl)1,3indandione","2-(4-bromophenyl)indene-1,3-dione","2(4bromophenyl)indene1,3dione",UNII-OQZ7BND2QN,UNIIOQZ7BND2QN,2-(,2(,T
1515,T0360,1505414,Bromindione,chlophenadione}

> <pdid>
PD000425

> <targets>
{}

> <classes>
{anticoagulant}

> <pubchem_cids>
{14369}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 N   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22690

> <plate>
PLATE 002

> <well>
E3

> <supplier_cmpd_name>
Isovaleramide

> <ctcr_id>
5669

> <supplier_cmpd_id>
T0361

> <smiles>
CC(C)CC(N)=O

> <pd_targets>
{}

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

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{ISOVALERAMIDE,3-Methylbutanamide,3Methylbutanamide,541-46-8,541468,3-Methylbutyramide,3Methylbutyramide,"Butanamide, 3-methyl-","Butanamide, 3methyl",Isopentanamide,"Isovaleric amide","Isovaleric aci
d amide",UNII-9CP4KB634M,UNII9CP4KB634M,"Isovaleramide (USAN)",NFS1776,.beta.-Methylbutyramide,.beta.Methylbutyramide,9CP4KB634M,NPS-1776,NPS1776,MFCD00014807,be,T0361,S4116,Isovaleramide}

> <pdid>
PD000160

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10930}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 46 48  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8805   -1.4410    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 O   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -0.0126    6.0112    0.0000 C   0  0
   -6.4955    0.7438    0.0000 S   0  0
   -7.7955    1.4922    0.0000 O   0  0
   -6.4976    2.2438    0.0000 O   0  0
   -6.4940   -0.7570    0.0000 N   0  0
   -7.7924   -1.5082    0.0000 C   0  0
   -7.7909   -3.0082    0.0000 C   0  0
   -6.4912   -3.7570    0.0000 N   0  0
   -6.4897   -5.2570    0.0000 C   0  0
   -5.1929   -3.0058    0.0000 C   0  0
   -5.1943   -1.5058    0.0000 C   0  0
    7.6813    0.4341    0.0000 O   0  0
    7.6813   -1.0659    0.0000 C   0  0
    6.3820   -1.8155    0.0000 O   0  0
    8.9812   -1.8159    0.0000 C   0  0
   10.2812   -1.0659    0.0000 C   0  0
   11.5798   -1.8167    0.0000 O   0  0
   10.2827    0.4349    0.0000 C   0  0
   11.5827    1.1849    0.0000 C   0  0
   12.8812    0.4341    0.0000 O   0  0
   11.5841    2.6849    0.0000 O   0  0
   10.2824   -2.5959    0.0000 C   0  0
    8.9837   -3.3465    0.0000 O   0  0
   11.5816   -3.3456    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  4  1  0
 14  8  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 27  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 38 44  1  0
 44 45  1  0
 44 46  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22691

> <plate>
PLATE 002

> <well>
E4

> <supplier_cmpd_name>
Sildenafil citrate

> <ctcr_id>
3359

> <supplier_cmpd_id>
T0467

> <smiles>
CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Revatio,Viagra,"Sildenafil Citrate",S1431}

> <pdid>

> <targets>
{PDE}

> <classes>
{Metabolism}

> <pubchem_cids>
{62853}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 20  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18  3  1  0
 18 19  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22692

> <plate>
PLATE 002

> <well>
E5

> <supplier_cmpd_name>
Arbutin

> <ctcr_id>
3667

> <supplier_cmpd_id>
T0473

> <smiles>
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{TYR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Melanin biosynthesis"}

> <broad_targets>
{TYR}

> <broad_moa>
{"melanin inhibitor"}

> <synonyms>
{497-76-7,497767,Uvasol,Ursin,p-Arbutin,pArbutin,Arbutoside,"4-Hydroxyphenyl beta-D-glucopyranoside","4Hydroxyphenyl betaDglucopyranoside","p-Hydroxyphenyl beta-D-glucoside","pHydroxyphenyl betaDgluco
side",Ursi,beta-Arbutin,betaArbutin,"p-Hydroxyphenyl beta-D-glucopyranoside","pHydroxyphenyl betaDglucopyranoside",Hydroquinone-O-beta-D-glucopyranoside,HydroquinoneObetaDglucopyranoside,4-Hydroxyphen
yl-beta-D-,4HydroxyphenylbetaD,T0473,T4911,300539,Prestw-1026,Arbutin,alpha-Arbutin,ARBUTIN}

> <pdid>
PD002012

> <targets>
{Tyrosinase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{440936}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    5.7014   -3.0617    0.0000 C   0  0
    5.2600   -4.4953    0.0000 C   0  0
    6.2812   -5.5941    0.0000 O   0  0
    3.7969   -4.8296    0.0000 O   0  0
    2.7751   -3.7302    0.0000 C   0  0
    1.3120   -4.0645    0.0000 C   0  0
    0.8706   -5.4981    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.3666   -4.3062    0.0000 N   0  0
    0.7315   -5.3280    0.0000 C   0  0
    0.5504   -6.8170    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 13 12  1  1
 13  8  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 19  1  0
 25 26  1  6
 27 25  1  6
 27 16  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31  8  1  0
 31 15  1  0
 31 32  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22693

> <plate>
PLATE 002

> <well>
E6

> <supplier_cmpd_name>
Deflazacort

> <ctcr_id>
2507

> <supplier_cmpd_id>
T0485

> <smiles>
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{DEFLAZACORT,14484-47-0,14484470,Azacort,Calcort,Oxazacort,Flantadin,Emflaza,Cortax,Deflan,"MDL 458",UNII-KR5YZ6AE4B,UNIIKR5YZ6AE4B,C25H31NO6,DL-458-IT,DL458IT,L-5458,L5458,KR5YZ6AE4B,MDL-458,MDL458,M
FCD00866106,Dezacor,Lantadin,DSSTox_CID_378,DSSToxCID378,DSSTox-CID-378,"DSSTox CID 378",DSSTox_RID_75552,DSSToxRID75552,DSSTox-RID-75552,"DSSTox RID 75552",DSSTox_GSID_20378,DSSToxGSID20378,DSSTox-GS
ID-20378,"DSSTox GSID 20378",Deflazacor,T0485,Prestw-1509,Deflazacort}

> <pdid>
PD001295

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{189821}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   -0.8503   -8.0380    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -2.7614   -6.2783    0.0000 C   0  0
   -2.3137   -7.7098    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 N   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 N   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22694

> <plate>
PLATE 002

> <well>
E7

> <supplier_cmpd_name>
Finasteride

> <ctcr_id>
7777

> <supplier_cmpd_id>
T0488

> <smiles>
CC(C)(C)NC(=O)[C@@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C

> <pd_targets>
{SRD5A2,CYP3A4,SRD5A1,HSD3B1,NFKB1,MAPK1,THPO,BLM,LMNA,ABCB11,RORC,ABCC4,CYP2C19,CYP2C9,AKR1D1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Other nuclear protein",Transporter,"Transcription factor",Oxidoreductase,"Cytochrome P450",Kinase,"Primary active transporter","Nuclear recept
or","Cytochrome P450 family 3","Protein Kinase","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 3A","CMGC protein kinase group","ABCB s
ubfamily","Nuclear hormone receptor subfamily 1 group F","ABCC subfamily","Cytochrome P450 family 2C","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 grou
p F member 3","Cytochrome P450 2C19","Cytochrome P450 2C9","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"1.-.-.- Oxidoreductases","Cytochrome P450","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Nuclear hormone receptors","CYP3 family","CMGC: Containing
 CDK",MAPK,GSK3,"CLK families","ABCB subfamily","1F. Retinoic acid-related orphans","ABCC subfamily","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","ERK subf
amily"}

> <pathway_reactome>
{Metabolism,"Immune System",Hemostasis,"DNA Repair","Cell Cycle","Gene expression (Transcription)","Metabolism of lipids","Cytokine Signaling in Immune system","Innate Immune System","Platelet activat
ion","signaling and aggregation","DNA Double-Strand Break Repair",Mitotic,"RNA Polymerase II Transcription","Biological oxidations","Metabolism of steroids","Biosynthesis of specialized proresolving m
ediators (SPMs)","Signaling by Interleukins","Toll-like Receptor Cascades","Platelet Aggregation (Plug Formation)","Homology Directed Repair","M Phase","Generic Transcription Pathway","Response to ele
vated platelet cytosolic Ca2+","Phase I - Functionalization of compounds","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Toll Like Receptor 5 (TL
R5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","
Platelet degranulation","Cytochrome P450 - arranged by substrate type","Androgen biosynthesis","Biosynthesis of maresins","Interleukin-1 signaling","MyD88 cascade initiated on plasma membrane","HDR th
rough Homologous Recombination (HRR)","Mitotic Anaphase","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Biosynthesis of maresin-like SPMs","
MAP3K8 (TPL2)-dependent MAPK1/3 activation","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-h
ydroxycholesterol","CYP2E1 reactions","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pai
ring and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKR1D1,SRD5A1,SRD5A2}

> <broad_moa>
{"5 alpha reductase inhibitor"}

> <synonyms>
{W220005,SW220005-1,SW2200051,S1197,Finasteride}

> <pdid>
PD000208

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{7061288}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    4.0497   -4.4250    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0451   -7.0250    0.0000 N   0  0
    1.7932   -8.3203    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22695

> <plate>
PLATE 002

> <well>
E8

> <supplier_cmpd_name>
Zileuton

> <ctcr_id>
6917

> <supplier_cmpd_id>
T0477

> <smiles>
CC(N(O)C(N)=O)c1sc2ccccc2c1

> <pd_targets>
{PTGES,ALOX5,ALOX5AP,ALOX15,LTA4H,LMNA,ALOX12,LTB4R,EPHX2,GAA,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Other nuclear protein","Membrane receptor",Isomerase,Oxidoreductase,Protease,"Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Metallo protease","Sm
all molecule receptor (family A GPCR)","Serine protease","Cytochrome P450 family 1","Metallo protease MAE clan","Lipid-like ligand receptor (family A GPCR)","Serine protease SC clan","Cytochrome P450 
family 1A","Metallo protease M1 family","Leukotriene receptor","Serine protease S33 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Peptidases and proteinases","G protein-coupled receptors",Hydrolases,"3.2.1.- Glycosidases","Cytochrome P450","Prostaglandin synthases",Lipoxygenases,"MA: Met
allo (M) Peptidases","Leukotriene receptors","CYP1 family","M1: Aminopeptidase N"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction",Disease,"Metabolism of lipids",Mitotic,"Signaling by GPCR","Diseases of metabolism","Biological oxidations","Fatty acid metabolism","Biosynthesis of spec
ialized proresolving mediators (SPMs)","M Phase","GPCR ligand binding","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Arachidonic acid metabolism","Biosynthesis of D
PA-derived SPMs","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Glycogen storage diseases","Cytochrome P450 - arranged by substrate type","
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","Synthesis of 5-eicosatetraenoic acids","Biosynthesis of aspirin-triggered D-series resolvins","Mitotic Anaphase",
"Eicosanoid ligand-binding receptors","Biosynthesis of maresins","Glycogen storage disease type II (GAA)",Xenobiotics,"Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-deriv
ed protectins and resolvins","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived maresins","Leukotriene receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","In
itiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ALOX5}

> <broad_moa>
{"leukotriene synthesis inhibitor","lipoxygenase inhibitor"}

> <synonyms>
{CCG-213571,CCG213571,CS-1563,CS1563,ZILEUTON,111406-87-2,111406872,Zyflo,Leutrol,1-(1-(Benzo(b)thiophen-2-yl)ethyl)-1-hydroxyurea,1(1(Benzo(b)thiophen2yl)ethyl)1hydroxyurea,Zileutonum,"Abbott 64077",
"Zileutonum (INN-Latin)","Zileutonum (INNLatin)",1-(1-(1-benzothiophen-2-yl)ethyl)-1-hydroxyurea,1(1(1benzothiophen2yl)ethyl)1hydroxyurea,A-64077,A64077,N-(1-Benzo(b)thien-2-ylethyl)-N-hydr,N(1Benzo(b
)thien2ylethyl)Nhydr,T0477,SAM001246738,1505906,Prestw-1365,Zileuton,CPD000466377}

> <pdid>
PD000269

> <targets>
{Ferroptosis,Lipoxygenase}

> <classes>
{5-lipoxygenase inhibitor,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{60490}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.2521   -4.3116    0.0000 O   0  0
   -6.7433   -4.1499    0.0000 C   0  0
   -7.0504   -2.6817    0.0000 C   0  0
   -5.7489   -1.9360    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  1  0
 17  7  2  0
 17 18  1  0
 18  2  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22696

> <plate>
PLATE 002

> <well>
E9

> <supplier_cmpd_name>
Doxofylline

> <ctcr_id>
3414

> <supplier_cmpd_id>
T0480

> <smiles>
CN1C(=O)N(C)c2ncn(CC3OCCO3)c2C1=O

> <pd_targets>
{KMT2A,PDE2A,ADORA2A,ADRB2}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Reader,"Family A G protein-coupled receptor",Bromodomain,"Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Monoamine rec
eptor","Adenosine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","G protein-coupled receptors","2.1.1.43 Histone methyltransferases (HMTs)","Adenosine receptors",Adrenoceptors}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","Leishmania infection","Transcriptional regulation by RUNX1","Leishman
ia parasite growth and survival","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B m
ediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADORA1,PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{69975-86-6,69975866,Doxophylline,Ansimar,Maxivent,Ventax,UNII-MPM23GMO7Z,UNIIMPM23GMO7Z,"ABC 12/3","7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione","7(1,3dioxolan2ylmethyl)1,3dimethylpurine
2,6dione","7-(1,3-Dioxolan-2-ylmethyl)theophylline","7(1,3Dioxolan2ylmethyl)theophylline",MPM23GMO7Z,Dioxyfilline,Theophylline,7-(1,7(1,3-dioxolan-,3dioxolan,T0480,S4164,Prestw-1136,Doxofylline}

> <pdid>
PD001310

> <targets>
{Adenosine Receptor,Phosphodiesterase (PDE)}

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

> <pubchem_cids>
{50942}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    6.5002   -8.2537    0.0000 C   0  0
    5.2012   -7.5037    0.0000 C   0  0
    5.2002   -6.0029    0.0000 C   0  0
    3.9005   -5.2525    0.0000 N   0  0
    3.8995   -3.7516    0.0000 C   0  0
    5.1983   -3.0012    0.0000 O   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22697

> <plate>
PLATE 002

> <well>
E10

> <supplier_cmpd_name>
Chlorpropamide

> <ctcr_id>
5029

> <supplier_cmpd_id>
T0490

> <smiles>
CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1

> <pd_targets>
{TSHR,THRB,LMNA,NFKB1,NPSR1,CYP3A4,SLC22A6,ABCC8,KCNJ11}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Other nuclear protein","Other cytosolic protein",Enzyme,Transporter,"Ion channel","Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450
","Electrochemical transporter","Primary active transporter","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","SLC super
family of solute carriers","ATP-binding cassette","Potassium channels","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group A","Short peptide receptor (family A GPCR)","Cytochrome P450 
family 3A","SLC22 family of organic cation and anion transporters","ABCC subfamily","Inwardly rectifying potassium channel","Nuclear hormone receptor subfamily 1 group A member 2","Neuropeptide recept
or","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Glycoprotein
 hormone receptors","1A. Thyroid hormone receptors","Neuropeptide S receptor","CYP3 family","SLC22 family of organic cation and anion transporters","ABCC subfamily","Organic anion transporters (OATs)"
}

> <pathway_reactome>
{Disease,"Metabolism of proteins","Cell Cycle","Immune System",Metabolism,"Transport of small molecules","Infectious disease","Post-translational protein modification",Mitotic,"Cytokine Signaling in I
mmune system","Metabolism of lipids","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Leishmania infection",SUMOylation,"M Phase","Signaling by Interleukins","Biosynth
esis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions and amine compounds","ABC transporter disorders","Leishmania parasite growth and survival","S
UMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Defective AB
CC8 can cause hypo- and hyper-glycemias","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","Mitotic Anaphase","Interleukin-1 signaling","Bio
synthesis of maresins","Organic anion transport","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis
 of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ABCC8,KCNJ10}

> <broad_moa>
{"ATP channel blocker"}

> <synonyms>
{94-20-2,94202,Chloropropamide,Diabinese,Chlorpropamid,Diabenese,Glucamide,Meldian,Chlorodiabina,Chloronase,Diabeneza,Diabetoral,Adiaben,Catanil,Diabaril,Dynalase,Insulase,Melitase,Diabechlor,Diabenal
,Mellinese,Millinese,Asucrol,Glise,T0490,SAM002554890,1500185,Prestw-323,Chlorpropamide,CPD000058364,CHLORPROPAMIDE}

> <pdid>
PD002423

> <targets>
{Na+/K+ ATPase}

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

> <pubchem_cids>
{2727}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    3.7135    2.7169    0.0000 Cl  0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.8444    3.9150    0.0000 C   0  0
   -2.3400    5.3223    0.0000 C   0  0
   -3.3105    6.4661    0.0000 C   0  0
   -4.7863    6.1975    0.0000 C   0  0
   -5.2915    4.7851    0.0000 C   0  0
   -4.3210    3.6414    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22698

> <plate>
PLATE 002

> <well>
E11

> <supplier_cmpd_name>
Tetramisole hydrochloride

> <ctcr_id>
10984

> <supplier_cmpd_id>
T0494

> <smiles>
Cl.C1CN2CC(N=C2S1)c1ccccc1

> <pd_targets>
{ALPL,BLM,FTL,ALPI,CHRNA3,ALPG,UNC-38,UNC-63,LEV-1,UNC-29,LMNA,AMPC,PMP22,NFO,ALDH1A1,NS1}

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

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

> <pathway_reactome>
{"Metabolism of proteins","DNA Repair","Vesicle-mediated transport",Metabolism,"Neuronal System","Post-translational protein modification","DNA Double-Strand Break Repair","Membrane Trafficking","Meta
bolism of lipids","Transmission across Chemical Synapses","Post-translational modification: synthesis of GPI-anchored proteins","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Phosph
olipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis"
,"Glycerophospholipid biosynthesis","Acetylcholine binding and downstream events","HDR through Homologous Recombination (HRR)","Synthesis of PA","Postsynaptic nicotinic acetylcholine receptors","Homol
ogous DNA Pairing and Strand Exchange","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Cell Cycle","Develop
mental Biology",Mitotic,"Nervous system development","Biological oxidations","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","Mito
tic Metaphase and Anaphase","Ethanol oxidation","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ALPPL2,CHRNA3}

> <broad_moa>
{immunostimulant}

> <synonyms>
{"Ergamisol hydrochloride","Tetramisol hydrochloride",Prestwick_854,Prestwick854,Prestwick-854,"Prestwick 854","Tetramisole hydrochloride",5086-74-8,5086748,"5086 74 8",Anthelvet,"Tetramisole HCl",Cit
arin,Concurat,"Tetramisole (hydrochloride)",Ascarotrat,Nilverom,Ripercol,Nilverm,"Pig Worme",T0944,T0494,"Levamisole hydrochloride"}

> <pdid>
PD009109

> <targets>
{SDH,Antibiotic,Parasite,Phosphatase}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{68628}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7505   -7.0088    0.0000 C   0  0
    4.2462   -6.8959    0.0000 C   0  0
    4.8963   -5.5441    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22700

> <plate>
PLATE 002

> <well>
F3

> <supplier_cmpd_name>
Phenylindione

> <ctcr_id>
1662

> <supplier_cmpd_id>
T0514

> <smiles>
O=C1C(c2ccccc2)C(=O)c3ccccc13

> <pd_targets>
{MAPT,TP53,CYP3A4,NS1,FTL,MAPK1,CYP1A2,LMNA,TGR,ALOX5,VKORC1}

> <pathway_gtopdb>
{"Other cytosolic protein","Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Cytochrome P450",Kinase,Oxidoreductase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome 
P450 family 1","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome P450 1A1","CMGC protein kinase ER
K1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.-.-.- Oxidoreductases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family",Lipoxygenases,"Mitogen-act
ivated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle",Metabolism,"Vesicle-mediated transport","Immune System","Transmission across Chemical Synapses","Cell Cycle Checkpoints","Metabolism of lipids","Membrane Trafficking","
Innate Immune System","Biological oxidations",Mitotic,"Metabolism of vitamins and cofactors","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Biosynthes
is of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","M Phase","Metabolism of fat-soluble vit
amins","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 
(TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Metabolism of vitamin K","Post NMDA receptor activation events","p53
-Dependent G1 DNA Damage Response","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream o
f NMDARs","Stabilization of p53","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Bios
ynthesis of DPAn-3-derived 13-series resolvins","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformatio
n","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{VKORC1}

> <broad_moa>
{"vitamin K antagonist"}

> <synonyms>
{phenindione,83-12-5,83125,"2-Phenyl-1,3-indandione","2Phenyl1,3indandione","2-Phenyl-1H-indene-1,3(2H)-dione","2Phenyl1Hindene1,3(2H)dione",Rectadione,Dindevan,Phenylindanedione,Phenylindione,Athromb
on,Diophindane,Emandione,Fenhydren,Phenhydren,Phenillin,Phenyline,Theradione,Danedion,Fenilin,Hedulin,P,T0514,1500477,Prestw-538,PHENINDIONE,Phenindione}

> <pdid>
PD001807

> <targets>
{Others}

> <classes>
{anticoagulant,Others}

> <pubchem_cids>
{4760}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22701

> <plate>
PLATE 002

> <well>
F4

> <supplier_cmpd_name>
Tioxolone

> <ctcr_id>
6665

> <supplier_cmpd_id>
T0515

> <smiles>
Oc1ccc2SC(=O)Oc2c1

> <pd_targets>
{ALPI,MAPT,HTT,CA2,MAOA,MAOB,ALPG,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein",Phosphatase,Lyase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Catecholamine turnover","Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Transport of small molecules","Metabolism of proteins","Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase I
I Transcription","O2/CO2 exchange in erythrocytes","Biological oxidations","Post-translational protein modification","Phospholipid metabolism","Neurotransmitter receptors and postsynaptic signal trans
mission","Generic Transcription Pathway","Erythrocytes take up carbon dioxide and release oxygen","Phase I - Functionalization of compounds","Post-translational modification: synthesis of GPI-anchored
 proteins","Biosynthesis of specialized proresolving mediators (SPMs)","Glycerophospholipid biosynthesis","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","
Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Synthesis of PA","Post NMDA receptor activation events","Regulation of MECP2 expression and activity","Biogenic amines are oxidatively deam
inated to aldehydes by MAOA and MAOB","Biosynthesis of D-series resolvins","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{CA2}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{Tioxolone,4991-65-5,4991655,"6-Hydroxy-1,3-benzoxathiol-2-one","6Hydroxy1,3benzoxathiol2one",Thioxolone,"6-hydroxybenzo(d)(1,3)oxathiol-2-one","6hydroxybenzo(d)(1,3)oxathiol2one",Tioxolon,Camyna,Thio
xalone,Tioxolona,Tioxolonum,"1,3-Benzoxathiol-2-one, 6-hydroxy-","1,3Benzoxathiol2one, 6hydroxy",UNII-S0FAJ1R9CD,UNIIS0FAJ1R9CD,"6-Hydro-2-oxo-1,3-benzoxathiole","6Hydro2oxo1,3benzoxathiole",6-hydrox,
6hydrox,T0515,S2603}

> <pdid>
PD001080

> <targets>
{"Carbonic Anhydrase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{72139}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    6.3978    0.9402    0.0000 Na  0  3
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  5
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  9  1  0
 18 12  1  0
 18 19  1  6
 14 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 20  1  0
 27 28  1  0
 28 29  1  0
 29 13  1  0
 29 30  2  0
M  CHG  2   1   1   7  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22702

> <plate>
PLATE 002

> <well>
F5

> <supplier_cmpd_name>
Sodium dehydrocholate

> <ctcr_id>
1156

> <supplier_cmpd_id>
T0516

> <smiles>
[Na+].C[C@H](CCC([O-])=O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)CC4CC3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL164694,SPECTRUM1500225,HMS501H20,HMS1920C18,HMS2091K10,CCG-40308,CCG40308,AKOS024387390,ST51040005,T0516,1500225,"Sodium dehydrocholate","SODIUM DEHYDROCHOLATE"}

> <pdid>

> <targets>
{}

> <classes>
{choleretic}

> <pubchem_cids>
{23682217}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 59 64  0  0  0  0            999 V2000
   10.2943    0.3770    0.0000 N   0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -10.2827   -6.0198    0.0000 O   0  0
  -11.6914   -3.8371    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1924    3.0100    0.0000 O   0  0
    6.4915    3.7614    0.0000 C   0  0
    6.4873    5.2615    0.0000 O   0  0
    7.7842    6.0152    0.0000 C   0  0
    9.0854    5.2689    0.0000 C   0  0
   10.3823    6.0225    0.0000 O   0  0
    9.0896    3.7689    0.0000 C   0  0
   10.3908    3.0226    0.0000 O   0  0
    7.7927    3.0152    0.0000 C   0  0
    7.7970    1.5152    0.0000 O   0  0
    7.7769    7.5160    0.0000 C   0  0
    9.0725    8.2719    0.0000 O   0  0
    6.9087    8.0123    0.0000 O   0  0
   -0.0156    5.9928    0.0000 C   0  0
   -0.0234    7.4927    0.0000 O   0  0
   -1.3110    5.2364    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 36  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 45  1  0
 52 53  1  0
 47 54  1  0
 54 55  1  0
 54 56  2  0
 38 57  1  0
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22703

> <plate>
PLATE 002

> <well>
F6

> <supplier_cmpd_name>
Diammonium Glycyrrhizinate

> <ctcr_id>
3547

> <supplier_cmpd_id>
T0522

> <smiles>
N.CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O

> <pd_targets>
{ABCC2,HMGB1,HSD11B1,HSD11B2,SLCO1B3,SLCO1B1,SLCO1B2,TNF,CASP3,LPL}

> <pathway_gtopdb>
{Transporter,"Unclassified protein",Enzyme,"Secreted protein","Primary active transporter",Protease,Oxidoreductase,"Electrochemical transporter",Hydrolase,"ATP-binding cassette","Cysteine protease","S
LC superfamily of solute carriers","ABCC subfamily","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease CD clan","Cysteine protease C1A family
","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Peptidases and proteinases","ABCC subfamily","SLCO family of organic ani
on transporting polypeptides","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Programmed Cell Death","Disorders of transmembrane transporters","Innate Immune System","Metabolism of lipids","Cytokine Signaling in Immune system",Apoptosis,"Met
abolism of vitamins and cofactors","ABC transporter disorders","Toll-like Receptor Cascades","Metabolism of steroids","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Metabolism of fat-s
oluble vitamins","Defective ABCC2 causes DJS","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Interleukin-10 signaling","Apoptotic factor-m
ediated response","Retinoid metabolism and transport","MyD88 cascade initiated on plasma membrane","Glucocorticoid biosynthesis","Recycling of bile acids and salts","Cytochrome c-mediated apoptotic re
sponse","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{HSD11B1,HSD11B2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{"Glycyrrhizic Acid, NH4+","Glycyrrhizin, Ammonium Salt",NSC2800,"AMMONIUM GLYCYRRHIZINATE",Stearoptenes,"Glycyrrhizic acid, ammonium salt",53956-04-0,53956040,"Glycyrrhizinic acid, ammonium salt (1:1
)",CHEMBL4436500,1406-57-1,1406571,1407-03-0,1407030,B,T0522,T6384,T2741,S2376,"Diammonium Glycyrrhizinate","Ammonium Glycyrrhizinate",Glycyrrhizin}

> <pdid>
PD000479

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16760471,5351452,75059482}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 O   0  0
   -5.1937   -3.0093    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  2  0
 14  3  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22704

> <plate>
PLATE 002

> <well>
F7

> <supplier_cmpd_name>
Hydroferulic acid

> <ctcr_id>
11695

> <supplier_cmpd_id>
T0558

> <smiles>
COc1c(O)ccc(CCC(=O)O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1135-23-5,1135235,"dihydroferulic acid","3-(4-Hydroxy-3-methoxyphenyl)propionic acid","3(4Hydroxy3methoxyphenyl)propionic acid","3-(4-Hydroxy-3-methoxyphenyl)propanoic acid","3(4Hydroxy3methoxyphenyl
)propanoic acid","Hydroferulic acid","Dihydroconiferylic acid","3-(4-Hydroxymethyl)propionic acid","3(4Hydroxymethyl)propionic acid","Benzenepropanoic acid",4-hyd,4hyd,T0558}

> <pdid>
PD055549

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14340}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22705

> <plate>
PLATE 002

> <well>
F8

> <supplier_cmpd_name>
3,5-Dihydroxybenzoic acid

> <ctcr_id>
11696

> <supplier_cmpd_id>
T0570

> <smiles>
OC(=O)c1cc(O)cc(O)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,5DIHYDROXYBENZOIC ACID",99-10-5,99105,"alpha-Resorcylic acid","alphaResorcylic acid",5-Carboxyresorcinol,5Carboxyresorcinol,"Benzoic acid, 3,5-dihydroxy-","Benzoic acid, 3,5dihydroxy","a-resorcyli
c acid","aresorcylic acid",UNII-2WC5LMO6L1,UNII2WC5LMO6L1,"3,5-Dihydroxy benzoic acid","3,5Dihydroxy benzoic acid","3,5-Dihydroxy-benzoic acid","3,5Dihydroxybenzoic acid","3,5-DIHYDROXYBENZOATE","3,5D
IHYDROXYBENZOATE","NSC 22948","3,5-DHBA","3,5DHBA",T0570,"3,5-Dihydroxybenzoic acid"}

> <pdid>
PD052105

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{7424}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 59 64  0  0  0  0            999 V2000
   10.2943    0.3770    0.0000 N   0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -10.2827   -6.0198    0.0000 O   0  0
  -11.6914   -3.8371    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1924    3.0100    0.0000 O   0  0
    6.4915    3.7614    0.0000 C   0  0
    6.4873    5.2615    0.0000 O   0  0
    7.7842    6.0152    0.0000 C   0  0
    9.0854    5.2689    0.0000 C   0  0
   10.3823    6.0225    0.0000 O   0  0
    9.0896    3.7689    0.0000 C   0  0
   10.3908    3.0226    0.0000 O   0  0
    7.7927    3.0152    0.0000 C   0  0
    7.7970    1.5152    0.0000 O   0  0
    7.7769    7.5160    0.0000 C   0  0
    9.0725    8.2719    0.0000 O   0  0
    6.9087    8.0123    0.0000 O   0  0
   -0.0156    5.9928    0.0000 C   0  0
   -0.0234    7.4927    0.0000 O   0  0
   -1.3110    5.2364    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 36  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 45  1  0
 52 53  1  0
 47 54  1  0
 54 55  1  0
 54 56  2  0
 38 57  1  0
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22706

> <plate>
PLATE 002

> <well>
F9

> <supplier_cmpd_name>
Glycyrrhizin

> <ctcr_id>
3547

> <supplier_cmpd_id>
T2741

> <smiles>
N.CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O

> <pd_targets>
{ABCC2,HMGB1,HSD11B1,HSD11B2,SLCO1B3,SLCO1B1,SLCO1B2,TNF,CASP3,LPL}

> <pathway_gtopdb>
{Transporter,"Unclassified protein",Enzyme,"Secreted protein","Primary active transporter",Protease,Oxidoreductase,"Electrochemical transporter",Hydrolase,"ATP-binding cassette","Cysteine protease","S
LC superfamily of solute carriers","ABCC subfamily","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease CD clan","Cysteine protease C1A family
","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Peptidases and proteinases","ABCC subfamily","SLCO family of organic ani
on transporting polypeptides","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Programmed Cell Death","Disorders of transmembrane transporters","Innate Immune System","Metabolism of lipids","Cytokine Signaling in Immune system",Apoptosis,"Met
abolism of vitamins and cofactors","ABC transporter disorders","Toll-like Receptor Cascades","Metabolism of steroids","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Metabolism of fat-s
oluble vitamins","Defective ABCC2 causes DJS","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Interleukin-10 signaling","Apoptotic factor-m
ediated response","Retinoid metabolism and transport","MyD88 cascade initiated on plasma membrane","Glucocorticoid biosynthesis","Recycling of bile acids and salts","Cytochrome c-mediated apoptotic re
sponse","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{HSD11B1,HSD11B2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{"Glycyrrhizic Acid, NH4+","Glycyrrhizin, Ammonium Salt",NSC2800,"AMMONIUM GLYCYRRHIZINATE",Stearoptenes,"Glycyrrhizic acid, ammonium salt",53956-04-0,53956040,"Glycyrrhizinic acid, ammonium salt (1:1
)",CHEMBL4436500,1406-57-1,1406571,1407-03-0,1407030,B,T0522,T6384,T2741,S2376,"Diammonium Glycyrrhizinate","Ammonium Glycyrrhizinate",Glycyrrhizin}

> <pdid>
PD000479

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16760471,5351452,75059482}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 12 13  1  0
 13  3  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22707

> <plate>
PLATE 002

> <well>
F10

> <supplier_cmpd_name>
Theophylline monohydrate

> <ctcr_id>
1174

> <supplier_cmpd_id>
T1083L

> <smiles>
O.CN1C(=O)N(C)c2nc[nH]c2C1=O

> <pd_targets>
{LEF,RORC,MAPT,CYP1A2,LMNA,ADORA3,ADORA1,PDE1A,PDE1B,PDE3B,ADORA2A,ADORA2B,HIF1A,ALPL,PIK3CD,PDE4A,PDE4B,PDE4C,PDE4D,P2RY2,FFP,TMIGD3,PDE3A,HDAC2,PDE5A,BLM}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Other nuclear protein","Membrane receptor","Unclassified protein","Epigenetic regulator",Protease,"Nuclear receptor","Cytochrome P450","Family
 A G protein-coupled receptor",Phosphodiesterase,Phosphatase,Transferase,Eraser,"Metallo protease","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Small molecule receptor (family A 
GPCR)","Phosphodiesterase 1","Phosphodiesterase 3","Phosphodiesterase 4","Histone deacetylase","Phosphodiesterase 5","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochr
ome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Phosphodiesterase 1A","Phosphodiesterase 1B","Phosphodiesterase 3B","Phosphodiesterase 4A","Phosphodiesterase 3A","HDAC class I","Phosph
odiesterase 4B","Phosphodiesterase 5A","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Adenosine receptor","Purine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Cyclic nucleotide turnover/signalling","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","1F. Retinoi
c acid-related orphans","CYP1 family","Adenosine receptors",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Lipid modifying kinases","P2Y receptors","3.5.1.- Histone deacetylases (HDACs)",Phospha
tidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Neuronal System",Metabolism,"Cell Cycle","Signal Transduction","Cellular responses to external stimuli","Metabolism of proteins","Immune System",Hemostasis,
"DNA Repair","Infectious disease","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations",Mitotic,"Signaling by GPCR","Intracellular signaling by second messe
ngers","Cellular responses to stress","Post-translational protein modification","Cytokine Signaling in Immune system","Platelet homeostasis","DNA Double-Strand Break Repair","Uptake and actions of bac
terial toxins","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","M Phase","GPCR ligand binding","Leishmania 
infection","DAG and IP3 signaling","Cellular response to hypoxia","Post-translational modification: synthesis of GPI-anchored proteins","Signaling by Interleukins","GPCR downstream signalling","Nitric
 oxide stimulates guanylate cyclase","Homology Directed Repair","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Cy
tochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","CaM pathway","Oxygen-dependent proline hy
droxylation of Hypoxia-inducible Factor Alpha",Interleukin-3,"Interleukin-5 and GM-CSF signaling","G alpha (s) signalling events","G alpha (i) signalling events","Transcriptional Regulation by TP53","
cGMP effects","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events",Xenobiotics,"Mit
otic Anaphase","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Calmodulin induced events","Interleukin receptor SHC signaling","Opioid Si
gnalling","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nucle
ar Envelope (NE) Reassembly","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Cam-PDE 1 activation","P2Y receptors","DARPP-32 events","Regulation of TP53 Activity th
rough Acetylation","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3,HDAC2,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{"Theophylline monohydrate",5967-84-0,5967840,"1,3-Dimethylxanthine monohydrate","1,3Dimethylxanthine monohydrate",Aquaphyllin,Elixomin,Theolixir,Theophyl,Dimethylxanthine,"Elixophyllin SR",Theophylli
ne-SR,TheophyllineSR,Somophyllin-CRT,SomophyllinCRT,"Aerolate SR",Theolair-SR,TheolairSR,Theophyl-SR,TheophylSR,Uni-Dur,UniDur,The,T1083L,T1083,Prestw-873,Theophylline}

> <pdid>
PD001734

> <targets>
{Adenosine Receptor,Autophagy,Endogenous Metabolite,Phosphodiesterase (PDE)}

> <classes>
{Autophagy,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{91268}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 39  0  0  1  0            999 V2000
    6.4575    4.6122    0.0000 C   0  0
    7.9562    4.5486    0.0000 C   0  0  1  0  0  0
    5.7948    5.4378    0.0000 C   0  0
    4.0518    2.1616    0.0000 C   0  0  1  0  0  0
    3.0565    2.2591    0.0000 O   0  0
    4.9352    3.1028    0.0000 O   0  0
    6.1312    3.6329    0.0000 C   0  0  1  0  0  0
    7.0481    4.2623    0.0000 O   0  0
    5.9172    3.0960    0.0000 C   0  0  2  0  0  0
    4.4493    3.4069    0.0000 C   0  0
    3.9822    4.8332    0.0000 O   0  0
    2.5137    5.1427    0.0000 C   0  0
    1.5122    4.0260    0.0000 O   0  0
    2.0466    6.5690    0.0000 C   0  0
    3.0453    7.6882    0.0000 C   0  0
    2.5756    9.1127    0.0000 C   0  0
    1.1070    9.4182    0.0000 C   0  0
    0.1082    8.2991    0.0000 C   0  0
    0.5779    6.8746    0.0000 C   0  0
    4.6263    2.1923    0.0000 C   0  0  1  0  0  0
    5.9080    4.0554    0.0000 C   0  0
    7.0657    3.6021    0.0000 C   0  0  2  0  0  0
    6.8174    5.0883    0.0000 O   0  0
    7.9655    6.0549    0.0000 C   0  0  2  0  0  0
    9.3712    5.5309    0.0000 O   0  0
   10.5275    6.4864    0.0000 C   0  0  2  0  0  0
   11.9328    5.9597    0.0000 C   0  0
   12.1801    4.4802    0.0000 O   0  0
   10.2781    7.9655    0.0000 C   0  0  1  0  0  0
   11.0489    8.6026    0.0000 O   0  0
    8.8724    8.4891    0.0000 C   0  0  2  0  0  0
    8.6230    9.9682    0.0000 O   0  0
    7.7162    7.5336    0.0000 C   0  0  1  0  0  0
    6.3105    8.0571    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  9 20  1  0
 20  4  1  0
 20 21  1  1
 21 22  1  0
 22  2  1  0
 22  9  1  0
 22 23  1  1
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 24  1  0
 33 34  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22708

> <plate>
PLATE 002

> <well>
F11

> <supplier_cmpd_name>
Paeoniflorin

> <ctcr_id>
7213

> <supplier_cmpd_id>
T2230

> <smiles>
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]4(COC(=O)c5ccccc5)[C@H]3C[C@]24O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{anticonvulsant}

> <synonyms>
{Paeoniflorin,Peoniflorin,23180-57-6,23180576,"Paeonia moutan","Paeony root","NSC 178886",UNII-21AIQ4EV64,UNII21AIQ4EV64,21AIQ4EV64,C23H28O11,paeoniflorine,paeoniflorin;,Peoniflorin;,"CCRIS 6494",MFCD
00869331,NSC178886,"EINECS 245-476-2","EINECS 2454762",SCHEMBL549033,CHEBI:7889,CHEM,S2410}

> <pdid>
PD011962

> <targets>
{Others,Autophagy,HSP}

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

> <pubchem_cids>
{442534}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8873   -1.3970    0.0000 C   0  0
    4.9070   -2.4971    0.0000 O   0  0
    4.3308    0.0368    0.0000 C   0  0
    5.7932    0.3704    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22709

> <plate>
PLATE 002

> <well>
G2

> <supplier_cmpd_name>
Corticosterone

> <ctcr_id>
737

> <supplier_cmpd_id>
T0948L

> <smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO

> <pd_targets>
{NR3C1,NFKB1,HIF1A,THPO,SIGMAR1,SHBG,SERPINA6,AR,NR3C2,CYP3A4,HSD17B10,NS1,SLC22A2,MTOR,SLC22A1,SLCO1A1,SLC22A3,BLM,LMNA,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Unclassified protein","Membrane receptor","Secreted protein",Enzyme,Transporter,"Other nuclear protein","Nuclear receptor","Cytochrome P450",Oxidored
uctase,"Electrochemical transporter",Kinase,"Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3","SLC superfamily of solute carriers","Protein Kinase","Nuclear hormone receptor subfamily 
3 group C","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear h
ormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Cytochrome P450 3A4","Atypical protein ki
nase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors","Sigma receptors","Cytochrome P450","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Steroid hormone rec
eptors","CYP3 family","SLC22 family of organic cation and anion transporters",Atypical,"3C. 3-Ketosteroid receptors","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinase
s (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Cellular responses to external stimuli",Hemostasis,Disease,Metabolism,"Metabolism of proteins","Transport of small molecules","DNA Repair","Cell Cyc
le","Neuronal System","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Cellular responses to stress","Platelet activation","signaling and aggregation","Infectious disease","Met
abolism of lipids","Post-translational protein modification","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","DNA Double-Strand Break Repair",Mitotic,"Transmission a
cross Chemical Synapses","Generic Transcription Pathway","Signaling by Interleukins","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","SARS-CoV Infections","Metabolism of steroid
s",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Homology
 Directed Repair","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","FOXO-mediated transcription","Interleukin-1 family signaling","Oxygen-dependent proline hydroxylation of 
Hypoxia-inducible Factor Alpha","Potential therapeutics for SARS","Metabolism of steroid hormones","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DH
A-derived SPMs","Organic cation/anion/zwitterion transport","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and An
aphase","Activation of NMDA receptors and postsynaptic events","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Interleukin-1 signaling","Glucocorticoid biosynthesis",
"RUNX2 regulates bone development","SUMOylation of intracellular receptors","Biosynthesis of maresins","Organic cation transport","Regulation of TP53 Activity","HDR through Homologous Recombination (H
RR)","Mitotic Anaphase","Post NMDA receptor activation events","MAP3K8 (TPL2)-dependent MAPK1/3 activation","RUNX2 regulates osteoblast differentiation","Biosynthesis of maresin-like SPMs","Regulation
 of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Degradation","Presyna
ptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HSD11B1,NCOA1,NR3C2}

> <broad_moa>
{"mineralocorticoid receptor agonist"}

> <synonyms>
{RESTW43,CORTICOSTERONE,50-22-6,50226,17-Deoxycortisol,17Deoxycortisol,"Reichstein's substance H","Kendall's compound B",Corticosteron,"11beta,21-Dihydroxyprogesterone","11beta,21Dihydroxyprogesterone
","Compound B","Reichstein's B","(11beta)-11,21-Dihydroxypregn-4-ene-3,20-dione","(11beta)11,21Dihydroxypregn4ene3,20dione",11-Hydroxycorticoaldosteron,11Hydroxycorticoaldosteron,T0948L,SAM001246879,P
restw-432,Corticosterone,CPD000058318}

> <pdid>
PD002785

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

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

> <pubchem_cids>
{5753}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   -3.7146   -4.8930    0.0000 C   0  0
   -2.5902   -3.9002    0.0000 C   0  0
   -1.1671   -4.3770    0.0000 C   0  0
   -0.0420   -3.3837    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    4.2146   -6.5095    0.0000 Cl  0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2276   -3.3960    0.0000 C   0  0
    5.5311   -1.9271    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22710

> <plate>
PLATE 002

> <well>
G3

> <supplier_cmpd_name>
Losartan

> <ctcr_id>
493

> <supplier_cmpd_id>
T0215L

> <smiles>
CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4

> <pd_targets>
{CYP3A4,PDE4A,PDE4B,PDE4C,PDE4D,ADRA1A,ADRA1B,ADRA1D,AGTR1B,AGTR1,AGTR2,AMPC,PDE3A,PDE3B,ACE,ALD,GP6,AGTR1A,ABCB11,ABCC4,SLCO1B3,SLCO1B1,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Adhesion,Transporter,"Cytochrome P450",Phosphodiesterase,"Family A G protein-coupled receptor",Hydrolase,Protease,"Primary active transporter","Electrochemical transporter"
,"Cytochrome P450 family 3","Phosphodiesterase 4","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Phosphodiesterase 3","Metallo protease","ATP-binding cassette","Cysteine
 protease","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 3A","Phosphodiesterase 4A","Monoamine receptor","Short peptide receptor (family A GPCR)","Phosphodies
terase 3A","Metallo protease MAE clan","ABCB subfamily","Cysteine protease CA clan","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 family 2C","Cytochr
ome P450 3A4","Adrenergic receptor","Angiotensin receptor","Metallo protease M2 family","Cysteine protease C1A family","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","Peptidases and proteinases","ATP-binding cassette transporter family","SLC superfamily of solute carriers","CYP3 family
","Angiotensin receptors","MA: Metallo (M) Peptidases","ABCB subfamily","ABCC subfamily","SLCO family of organic anion transporting polypeptides","CYP2 family: drug metabolising subset","M2: Angiotens
in-converting  (ACE and ACE2)"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Signal Transduction",Hemostasis,"Metabolism of lipids","Peptide hormone metabolism","Signaling by GPCR","Platelet activation","signaling and aggregation","Biologi
cal oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of Angiotensinogen to Angiotensins","GPCR ligand binding","GPVI-mediated activation cascade","Metabolism of ster
oids","Response to elevated platelet cytosolic Ca2+","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metab
olism","Platelet degranulation","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins","Peptide ligand-binding receptors","Synthesis of bile acids and bile salts","Recycling of bile
 acids and salts",Xenobiotics,"Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{114798-26-4,114798264,"DUP 89",Lortaan,Cozaar,"LOSARTAN POTASSIUM",Hyzaar,UNII-JMS50MPO89,UNIIJMS50MPO89,CHEBI:6541,MK-954,MK954,JMS50MPO89,DTXSID7023227,"DuP 753",MFCD00865831,NCGC00095125-01,NCGC00
09512501,"Losartan (INN:BAN)",DSSTox_CID_3227,DSSToxCID3227,DSSTox-CID-3227,"DSSTox CID 3227",DSSTox_RID_76933,DSSToxRID76933,DSSTox-RID-76933,"DSSTox RID 76933",DSSTox_GSID_23227,DSSToxGSID23227,DSST
ox-GSID-23227,"DSSTox GSID 23227",C22,1504268,Prestw-1433,LOSARTAN,Losartan}

> <pdid>
PD001204

> <targets>
{}

> <classes>
{antihypertensive,"AT1 angiotensin II antagonist"}

> <pubchem_cids>
{3961}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    3.8995    0.7492    0.0000 O   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4994   -0.7539    0.0000 C   0  0
    7.7969   -1.5066    0.0000 C   0  0
    7.7939   -3.0066    0.0000 C   0  0
    6.4933   -3.7539    0.0000 N   0  0
    5.1958   -3.0013    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22711

> <plate>
PLATE 002

> <well>
G4

> <supplier_cmpd_name>
Metyrapone

> <ctcr_id>
5078

> <supplier_cmpd_id>
T0293

> <smiles>
CC(C)(c1cccnc1)C(=O)c2cccnc2

> <pd_targets>
{CYP11B1,CYP3A4,CYP11B2,LMNA,CYP1A2,CAMC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450","Cytochrome P450 family 11","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 CAM family","Cytochrome P450 family 11B","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 11B1","Cytochrome P450 3A4","Cytochrome P450 11B2","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cytoch
rome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Endogenous sterols","Biosynthesis of maresins","Mitotic Anaphase",Xenobiotics,"Biosynthesis
 of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP11B1}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{54-36-4,54364,"2-Methyl-1,2-di-3-pyridyl-1-propanone","2Methyl1,2di3pyridyl1propanone",Metopirone,Methopyrapone,Metopiron,Methapyrapone,Methopirapone,Methopyrinine,Methopyrone,Metyrapon,Methbipyranon
e,Metopyrone,Mepyrapone,Metroprione,Metapirone,Metapyron,Metirapona,Met,T0293,SAM002297829,Prestw-904,Metyrapone,CPD000059134}

> <pdid>
PD000227

> <targets>
{Autophagy,Cytochrome P450}

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

> <pubchem_cids>
{4174}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22712

> <plate>
PLATE 002

> <well>
G5

> <supplier_cmpd_name>
Actarit

> <ctcr_id>
410

> <supplier_cmpd_id>
T0310

> <smiles>
CC(=O)Nc1ccc(CC(O)=O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"interleukin receptor agonist"}

> <synonyms>
{actarit,18699-02-0,18699020,"2-(4-acetamidophenyl)acetic acid","2(4acetamidophenyl)acetic acid","Benzeneacetic acid, 4-(acetylamino)-","Benzeneacetic acid, 4(acetylamino)","4-Acetylaminophenylacetic 
acid","4Acetylaminophenylacetic acid","4-Acetamidophenylacetic acid","4Acetamidophenylacetic acid","(4-(acetylamino)phenyl)acetic acid","(4(acetylamino)phenyl)acetic acid",UNII-HW5B6351RZ,UNIIHW5B6351
RZ,MS-932,MS932,HW5B6351RZ,4-Acetylamino,4Acetylamino,T0310,SAM001246647,Actarit,CPD000466341}

> <pdid>
PD001128

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2018}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 16  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 O   0  5
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6375    0.8603    0.0000 O   0  0
    2.9474    2.3287    0.0000 P   0  0
    4.3730    2.7952    0.0000 O   0  0
    1.8309    3.3305    0.0000 O   0  5
    3.2564    3.7966    0.0000 O   0  5
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6290   -2.2456    0.0000 C   0  0  1  0  0  0
   -1.0166   -3.6149    0.0000 O   0  0
   -3.1219   -2.0917    0.0000 C   0  0
   -4.0020   -3.3064    0.0000 O   0  0
   11.8738    0.0909    0.0000 Na  0  3
    9.3738    0.0909    0.0000 Na  0  3
    6.8738    0.0909    0.0000 Na  0  3
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  1
 12  2  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
M  CHG  6   1  -1   7  -1   8  -1  17   1  18   1  19   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22713

> <plate>
PLATE 002

> <well>
G6

> <supplier_cmpd_name>
Sodium L-ascorbyl-2-phosphate

> <ctcr_id>
11697

> <supplier_cmpd_id>
T2185

> <smiles>
[O-]C1=C(OP(=O)([O-])[O-])C(=O)O[C@@H]1[C@@H](O)CO.[Na+].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ODIUM LASCORBYL2PHOSPHAT","sodium ascorbyl phosphate",66170-10-3,66170103,"Sodium L-Ascorbyl-2-Phosphate","Sodium LAscorbyl2Phosphate","2-phospho-l-ascorbic acid trisodium salt","2phospholascorbic a
cid trisodium salt",UNII-836SJG51DR,UNII836SJG51DR,"L-Ascorbic acid 2-phosphate trisodium salt","LAscorbic acid 2phosphate trisodium salt",836SJG51DR,"Sodium ascorbyl monophosphate",Tris,T2185,"Sodium
 L-ascorbyl-2-phosphate"}

> <pdid>

> <targets>
{VC}

> <classes>
{Metabolism}

> <pubchem_cids>
{10990876}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 S   0  0
    1.2993   -3.7504    0.0000 N   0  0
   -1.2986   -3.7517    0.0000 O   0  0
    0.0007   -4.5008    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22714

> <plate>
PLATE 002

> <well>
G7

> <supplier_cmpd_name>
2-Aminobenzenesulfonamide

> <ctcr_id>
1473

> <supplier_cmpd_id>
T2187

> <smiles>
Nc1ccccc1[S](N)(=O)=O

> <pd_targets>
{CA1,CA2,CA9,CA4,CA6,MTCA2,CA5A,CA13,CYNT,NCE103,MTCA1,CA14,CA5B,CA12,CA7,CA15,AMPC}

> <pathway_gtopdb>
{Enzyme,Lyase,Hydrolase}

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

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

> <broad_targets>
{CA12,CA14,CA2,CA6,CA9}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{RESTW91,2-Aminobenzenesulfonamide,2Aminobenzenesulfonamide,3306-62-5,3306625,Orthanilamide,o-Aminobenzenesulfonamide,oAminobenzenesulfonamide,o-Sulfanilamide,oSulfanilamide,"Benzenesulfonamide, 2-ami
no-","Benzenesulfonamide, 2amino",2-Amino-benzenesulfonamide,"Benzenesulfonamide, o-amino-","Benzenesulfonamide, oamino",MFCD00007932,2-aminobenzene-1-sulfonamide,2aminobenzene1sulfonamide,CHEMBL6705,
o-Aminoben,oAminoben,T2187,Prestw-913}

> <pdid>
PD000695

> <targets>
{Carbonic Anhydrase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{72894}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    5.0973   -2.5078    0.0000 Cl  0  0
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 C   0  0
  -10.3802   -3.0265    0.0000 C   0  0
   -9.1607   -3.8779    0.0000 S   0  0
   -9.6143   -5.3077    0.0000 C   0  0
   -8.7243   -6.5151    0.0000 O   0  0
  -11.1143   -5.3181    0.0000 N   0  0
  -11.5877   -3.8947    0.0000 C   0  0
  -13.0148   -3.4326    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 24 11  1  0
  7 25  1  0
 25 26  2  0
 26  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22715

> <plate>
PLATE 002

> <well>
G8

> <supplier_cmpd_name>
Pioglitazone hydrochloride

> <ctcr_id>
1468

> <supplier_cmpd_id>
T0214L

> <smiles>
Cl.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1

> <pd_targets>
{FABI,ABCB11,PPARA,CISD2,PPARG,CISD1,MAOB,ALDH1A1,AKR1B1,CYP3A4,ABCC4,MAOA,CA2,RXRA,TRPM3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Unclassified protein",Oxidoreductase,"Primary active transporter","Nuclear receptor","Cytochrome P450",Lyase,"ATP-binding cassette","Nuclear hormone recepto
r subfamily 1","Cytochrome P450 family 3","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 3A","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C mem
ber 1","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Ion channels","ATP-binding cassette transporter family","Nuclear hormone receptors","Catecholamine turnover","1.-.-.- Oxidoreductases","Cytochrome P450","Carbonic anhy
drases","Voltage-gated ion channels","ABCB subfamily","1C. Peroxisome proliferator-activated receptors","CYP3 family","ABCC subfamily","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Hemostasis,"Transport of small molecules","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations","Platelet activation","signalin
g and aggregation","O2/CO2 exchange in erythrocytes","Ion channel transport","Metabolism of steroids","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of specia
lized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","Bile acid and bile salt metabol
ism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Amine Oxidase reactions","Ethanol oxidation","Metabolism of steroid hormones","Biosynthesis of DHA
-derived SPMs","Platelet degranulation","TRP channels","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Biogenic amine
s are oxidatively deaminated to aldehydes by MAOA and MAOB","Pregnenolone biosynthesis","Biosynthesis of maresins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis 
of maresin-like SPMs"}

> <broad_targets>
{PPARG,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{"pioglitazone hydrochloride",112529-15-4,112529154,"Pioglitazone HCl","Pioglitazone (hydrochloride)",U-72107A,U72107A,MFCD04975446,C19H21ClN2O3S,"112529-15-4 (HCl)","112529154 (HCl)",Glustin,Zactos,N
CGC00095131-01,NCGC0009513101,"Pioditazone hydrochloride","Actos (TN)",DSSTox_,DSSTox,DSSTox-,T0214L,SAM001246600,1504401,"Pioglitazone hydrochloride",CPD000469167,"PIOGLITAZONE HYDROCHLORIDE"}

> <pdid>
PD009788

> <targets>
{Ferroptosis,PPAR}

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

> <pubchem_cids>
{60560,23137834,91810984}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    5.1250    4.3735    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 O   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -0.0126    6.0112    0.0000 C   0  0
   -6.4955    0.7438    0.0000 S   0  0
   -7.7955    1.4922    0.0000 O   0  0
   -6.4976    2.2438    0.0000 O   0  0
   -6.4940   -0.7570    0.0000 N   0  0
   -7.7924   -1.5082    0.0000 C   0  0
   -7.7909   -3.0082    0.0000 C   0  0
   -6.4912   -3.7570    0.0000 N   0  0
   -6.4867   -5.2578    0.0000 C   0  0
   -5.1858   -6.0047    0.0000 C   0  0
   -5.1929   -3.0058    0.0000 C   0  0
   -5.1943   -1.5058    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22716

> <plate>
PLATE 002

> <well>
G9

> <supplier_cmpd_name>
Vardenafil

> <ctcr_id>
4695

> <supplier_cmpd_id>
T0096

> <smiles>
CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4

> <pd_targets>
{PDE1A,PDE1B,PDE5A,GPCPD1,PLIN1,PDE11A,CFTR,PDE7A,PDE7B,HNF4A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE3A,PDE3B,PDE9A,KCNH2,PDE2A,PDE10A,PDE8A,PLIN5,PDE4A,PDE4B,PDE4C,PDE4D,PDE1C,KCND3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Phosphodiesterase,"Other ion channel","Voltage-gated ion channel","Phosphodiesterase 1","Phosphodiesterase 5","Phosphodiesterase 11","Chloride channel","Ph
osphodiesterase 7","Phosphodiesterase 6","Phosphodiesterase 3","Phosphodiesterase 9","Potassium channels","Phosphodiesterase 2","Phosphodiesterase 10","Phosphodiesterase 8","Phosphodiesterase 4","Volt
age-gated calcium channel","Phosphodiesterase 1A","Phosphodiesterase 5A","Phosphodiesterase 11A","Cystic fibrosis transmembrane conductance regulator","Phosphodiesterase 7A","Phosphodiesterase 1B","Ph
osphodiesterase 6A","Phosphodiesterase 3A","Phosphodiesterase 9A","Voltage-gated potassium channel","Phosphodiesterase 2A","Phosphodiesterase 10A","Phosphodiesterase 8A","Phosphodiesterase 4A"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cyclic nucleotide turnover/signalling","Other ion channels","Nuclear hormone receptors","Voltage-gated ion channels",Phosphodiesterases,3',"5'-cyclic nucleotide (PDE
s)","Chloride channels","2A. Hepatocyte nuclear factor-4 receptors","Potassium channels","Voltage-gated calcium channels",CFTR,"Voltage-gated potassium channels"}

> <pathway_reactome>
{Hemostasis,Metabolism,Autophagy,"Signal Transduction","Gene expression (Transcription)","Muscle contraction","Developmental Biology","Platelet homeostasis","Metabolism of lipids",Macroautophagy,"Intr
acellular signaling by second messengers","RNA Polymerase II Transcription","Cardiac conduction","Signaling by GPCR","Nervous system development","Nitric oxide stimulates guanylate cyclase","Phospholi
pid metabolism","Triglyceride metabolism","Selective autophagy","DAG and IP3 signaling","Generic Transcription Pathway","Phase 3 - rapid repolarisation","GPCR downstream signalling","Phase 1 - inactiv
ation of fast Na+ channels","Axon guidance","cGMP effects","Glycerophospholipid biosynthesis","Triglyceride catabolism",Aggrephagy,"CaM pathway","Nuclear Receptor transcription pathway","G alpha (s) s
ignalling events","NCAM signaling for neurite out-growth","G alpha (i) signalling events","Hydrolysis of LPC","Calmodulin induced events","NCAM1 interactions","Visual phototransduction","Cam-PDE 1 act
ivation","The phototransduction cascade","Activation of the phototransduction cascade"}

> <broad_targets>
{PDE5A,PDE6G,PDE6H}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Vardenafil,Prestw-1356}

> <pdid>
PD009681

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{110634}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  8  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  5
    1.3000    0.7500    0.0000 V   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  5
    1.3000   -0.7500    0.0000 O   0  5
   10.1000    0.7500    0.0000 Na  0  3
    7.6000    0.7500    0.0000 Na  0  3
    5.1000    0.7500    0.0000 Na  0  3
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
M  CHG  6   1  -1   4  -1   5  -1   6   1   7   1   8   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22717

> <plate>
PLATE 002

> <well>
G10

> <supplier_cmpd_name>
Sodium orthovanadate

> <ctcr_id>
11699

> <supplier_cmpd_id>
T2189

> <smiles>
[O-][V](=O)([O-])[O-].[Na+].[Na+].[Na+]

> <pd_targets>
{CASR,PDCD6,CHP1,CALM1,CADPS,CALM2,CALM3,CADPS2,NRXN1}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Family C G protein-coupled receptor","Ion receptor (family C GPCR)","Calcium sensing receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Calcium-sensing receptor"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Neuronal System","Signaling by GPCR","Metabolism of carbohydrates","Transmission across Chemical Synapses","Protein-protein interactions at synapses","GPCR downstrea
m signalling","Glycosaminoglycan metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Neurexins and neuroligins","G alpha (i) signalling events","Hyaluronan metabolism","Acti
vation of NMDA receptors and postsynaptic events","Hyaluronan uptake and degradation","Post NMDA receptor activation events","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS sig
naling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium orthovanadate",13721-39-6,13721396,"Trisodium vanadate","Sodium pervanadate","Sodium o-vanadate","Sodium ovanadate","Sodium vanadate (ortho)","Trisodium tetraoxovanadate","Sodium vanadium oxi
de (Na3VO4)","Sodium tetraoxovanadate(3-)","Sodium tetraoxovanadate(3)","Vanadic acid",tri,T2189}

> <pdid>
PD040245

> <targets>
{(Na,K)-ATPase,Phosphatase}

> <classes>
{Membrane transporter/Ion channel,Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{61671}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 19  0  0  0  0            999 V2000
   11.3933    1.1235    0.0000 H   0  3
    8.8933    1.1235    0.0000 Cl  0  5
    6.3933    1.1235    0.0000 Cl  0  5
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  3
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 10 19  1  0
 19 20  1  0
 19 21  2  0
 21  7  1  0
M  CHG  4   1   1   2  -1   3  -1  12   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22718

> <plate>
PLATE 002

> <well>
G11

> <supplier_cmpd_name>
Amprolium Hydrochloride

> <ctcr_id>
4246

> <supplier_cmpd_id>
T0872L

> <smiles>
[H+].[Cl-].[Cl-].CCCc1ncc(C[n+]2ccccc2C)c(N)n1

> <pd_targets>
{SLC19A2,KDM4E,TGR,CASP1,LMNA,ALD}

> <pathway_gtopdb>
{Transporter,"Epigenetic regulator",Enzyme,"Other nuclear protein","Electrochemical transporter",Eraser,Protease,"SLC superfamily of solute carriers","Lysine demethylase","Cysteine protease","SLC19 fa
mily of vitamin transporters","Jumonji domain-containing","Cysteine protease CD clan","Cysteine protease C14 family"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Chromatin modifying enzymes","Peptidases and proteinases","SLC19 family of vitamin transporters","1.14.11.- Histone demethylases","CD: Cyste
ine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Cell Cycle","Metabolism of vitamins and cofactors","RNA Polymerase II Transcription",Mitotic,"Metabolism of water-soluble vitamins and cofactors","Generi
c Transcription Pathway","M Phase","Vitamin B1 (thiamin) metabolism","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","TP53 Regulates Transcription of Cell Death Genes","Mitotic A
naphase","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"thiamine uptake blocker"}

> <synonyms>
{"Amprolium hydrochloride",137-88-2,137882,amprolium,"Amprolium HCl",Amprol,Mepyrium,"Amprolium (hydrochloride)","Amprol 25","Amprol 25 per cent","Corid 20",Amprovine,UNII-95CO6N199Q,UNII95CO6N199Q,"a
mprolium chloride hydrochloride",95CO6N199Q,Corid,NC,T0872L,1500124,Prestw-8,"Amprolium Hydrochloride",AMPROLIUM}

> <pdid>
PD013111

> <targets>
{}

> <classes>
{coccidiostat}

> <pubchem_cids>
{8732,74764336}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 10 12  2  0
 12  3  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22719

> <plate>
PLATE 002

> <well>
H2

> <supplier_cmpd_name>
Paeonol

> <ctcr_id>
4879

> <supplier_cmpd_id>
T2900

> <smiles>
COc1ccc(C(C)=O)c(O)c1

> <pd_targets>
{CYP3A4,HPGD,MAPK1,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,Oxidoreductase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 3A4","CMGC protein kinase MAPK fami
ly","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Eicosanoid turnover","Kinases (EC 2.7.x.x)","CYP3 family","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP 
kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Innate Immune System","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Phase I - F
unctionalization of compounds","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Biosynthesis of maresins","Biosynthesis of D-series resolvins","MyD88 casca
de initiated on plasma membrane","Biosynthesis of maresin-like SPMs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{PAEONOL,552-41-0,552410,2'-Hydroxy-4'-methoxyacetophenone,2'Hydroxy4'methoxyacetophenone,1-(2-Hydroxy-4-methoxyphenyl)ethanone,1(2Hydroxy4methoxyphenyl)ethanone,Peonol,2-Hydroxy-4-methoxyacetophenone
,2Hydroxy4methoxyacetophenone,1-(2-hydroxy-4-methoxyphenyl)ethan-1-one,1(2hydroxy4methoxyphenyl)ethan1one,"Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-","Ethanone, 1(2hydroxy4methoxyphenyl)","Resacetophen
one-4-methyl ether","Resacetophenone4methyl ether",MF,T2900,1601021,Paeonol}

> <pdid>
PD000445

> <targets>
{Autophagy,Monoamine Oxidase}

> <classes>
{antibacterial,Autophagy,Neuronal Signaling}

> <pubchem_cids>
{11092}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22720

> <plate>
PLATE 002

> <well>
H3

> <supplier_cmpd_name>
Daidzein

> <ctcr_id>
2933

> <supplier_cmpd_id>
T1238

> <smiles>
Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

> <pd_targets>
{MAOA,MAOB,ESR1,ESR2,KDM4E,SMN1,FABZ,ALDH1A1,HPGD,TP53,CA4,MAPT,NPC1,CYP3A4,NA,HSD17B10,PMP22,THPO,CYP1A2,CA12,CA7,CYP2C19,BLM,CYP2D6,CYP2C9,PYK,ALDH2,LMNA,NFKB1,PKM,RAB9A,AKR1B10,CYP19A1,UGT1A1,CACNA
1C,TRPC5,ESRRG,ESRRB,ESRRA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein",Transporter,"Unclassified protein","Other nuclear protein","Ion channel",Oxidoreductase,"Nuclear receptor",Eraser,Reader
,Lyase,"Cytochrome P450",Hydrolase,Transferase,"Voltage-gated ion channel","Nuclear hormone receptor subfamily 3","Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 
3","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 19","Voltage-gated calcium channel","Transient receptor potential channel","Nuclear hormone receptor subfamily 3 group 
A","Jumonji domain-containing","Tudor domain","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 19A","Nuclear horm
one receptor subfamily 3 group B","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrom
e P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 19A1","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group B member 2","Nuclear
 hormone receptor subfamily 3 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Chromatin modifying enzymes","Eicosanoid turnover","Carbonic anhydrases","SLC superfamily of solute carriers","Cytochrome P4
50","1.-.-.- Oxidoreductases","2.7.1.40 Pyruvate kinases","UDP glucuronosyltransferases (UGT)","Voltage-gated ion channels","Steroid hormone receptors","1.14.11.- Histone demethylases","Prostaglandin 
synthases","SLC65 NPC-type cholesterol transporters","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Voltage-gated calcium channels","
Transient Receptor Potential channels","3B. Estrogen-related receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Metabolism of RNA",Metabolism,"Cell Cycle","Transport of small molecules","Neuronal System","Developmental Biology",Hemostasis,"DNA Repair","I
mmune System",Disease,"RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metabolism of non-coding RNA","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpo
ints","O2/CO2 exchange in erythrocytes","Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of amino acids and derivatives","Nervous system dev
elopment","Platelet activation","signaling and aggregation","Reversible hydration of carbon dioxide","DNA Double-Strand Break Repair",Mitotic,"Cytokine Signaling in Immune system","Metabolism of carbo
hydrates","Infectious disease","Signaling by Rho GTPases","Metabolism of vitamins and cofactors","Diseases of metabolism","Generic Transcription Pathway","PIP3 activates AKT signaling","snRNP Assembly
","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Erythrocytes take up carbon dioxide and release oxygen","Neurotr
ansmitter receptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platel
et Aggregation (Plug Formation)","Homology Directed Repair","Neurotransmitter clearance","M Phase","Signaling by Interleukins","Glucose metabolism","Influenza Infection","Rho GTPase cycle","Metabolism
 of fat-soluble vitamins","Metabolic disorders of biological oxidation enzymes","Axon guidance","Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","Ethanol oxidation",
"Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","LDL clearance","Cytochrome P450 - arranged by substrate type","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Serotonin clearance from the synaptic cleft","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling",Glycolysis,"Vi
rus Assembly and Release","RHOBTB GTPase Cycle","Retinoid metabolism and transport","Defective UGT1A1 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","Netrin-1 signaling","Nuclear R
eceptor transcription pathway","Transcriptional regulation by RUNX2","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of D-seri
es resolvins","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"HDR through Homologous Recombination (HRR)","Metabolism of serotonin
","Mitotic Anaphase","Interleukin-1 signaling","Assembly of Viral Components at the Budding Site","RHOBTB3 ATPase cycle","Endogenous sterols","NCAM1 interactions","Role of second messengers in netrin-
1 signaling","Regulation of RUNX2 expression and activity","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated o
r N-dealkylated by CYP1A2","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Transport of HA trimer","NA 
tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Ini
tiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESRRA,ESRRB,ESRRG,TRPC5}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{daidzein,486-66-8,486668,"4',7-Dihydroxyisoflavone","4',7Dihydroxyisoflavone",Daidzeol,"7,4'-Dihydroxyisoflavone","7,4'Dihydroxyisoflavone",7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one,7hydroxy3(4h
ydroxyphenyl)4Hchromen4one,7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one,7hydroxy3(4hydroxyphenyl)chromen4one,7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,7Hydroxy3(4hydroxyphenyl)4H1benzopyran4on
e,4H-1-Benzopyran-4-one,4H1Benzopyran4one,T1238,ST-110,200789,Daidzein,DAIDZEIN}

> <pdid>
PD002203

> <targets>
{"Negative control for Genistein."}

> <classes>
{phytoestrogen}

> <pubchem_cids>
{5281708}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  2  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2080    5.9891    0.0000 C   0  0
    5.2111    7.4890    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5984    1.4941    0.0000 O   0  0
    3.8966    0.7411    0.0000 C   0  0
    3.8968   -0.7589    0.0000 C   0  0
    5.1959   -1.5089    0.0000 C   0  0
    5.1959   -3.0089    0.0000 O   0  0
    6.4949   -0.7588    0.0000 C   0  0
    7.7962   -1.5065    0.0000 C   0  0
    7.7989   -3.0065    0.0000 O   0  0
    9.0948   -0.7542    0.0000 C   0  0
   10.3962   -1.5019    0.0000 C   0  0
   11.6948   -0.7495    0.0000 C   0  0
   12.9966   -1.4949    0.0000 C   0  0
   14.2930   -0.7404    0.0000 C   0  0
   14.2877    0.7596    0.0000 C   0  0
   15.5841    1.5141    0.0000 O   0  0
   12.9860    1.5051    0.0000 C   0  0
   11.6896    0.7505    0.0000 C   0  0
    6.4948    0.7412    0.0000 C   0  0
    7.7938    1.4912    0.0000 O   0  0
    5.1957    1.4911    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 21 33  1  0
 33 34  1  0
 33 35  2  0
 35 17  1  0
  4 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40  2  1  0
 40 41  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22721

> <plate>
PLATE 002

> <well>
H4

> <supplier_cmpd_name>
Naringin

> <ctcr_id>
7493

> <supplier_cmpd_id>
T0595

> <smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{"naringin dihydrochalcone",18916-17-1,18916171,UNII-7233QDO0QW,UNII7233QDO0QW,7233QDO0QW,"FEMA no. 4495",naringin-dihydrochalcone,naringindihydrochalcone,"EC 700-320-7","EC 7003207",SCHEMBL3119273,"P
hloretin, 4'-(2-O-alpha-L-rhamno-beta-D-glucopyranoside)","Phloretin, 4'(2OalphaLrhamnobetaDglucopyranoside)",HY-N0119,HYN0119,"naringin dihydrochalco",S2389,"Naringin Dihydrochalcone",Naringin}

> <pdid>
PD021641

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9894584}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 62 69  0  0  0  0            999 V2000
    3.8794    3.7535    0.0000 O   0  0
    5.1821    3.0099    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1981   -1.4975    0.0000 C   0  0
   -5.2005   -2.9975    0.0000 C   0  0
   -6.5007   -3.7455    0.0000 C   0  0
   -7.7985   -2.9934    0.0000 C   0  0
   -7.7962   -1.4934    0.0000 C   0  0
   -9.0963   -0.7436    0.0000 O   0  0
  -10.3962   -1.4938    0.0000 C   0  0
  -10.3934   -2.9939    0.0000 O   0  0
  -11.6911   -3.7463    0.0000 C   0  0
  -11.6852   -5.2471    0.0000 C   0  0
  -10.3837   -5.9929    0.0000 O   0  0
  -12.9915   -2.9987    0.0000 C   0  0
  -14.2891   -3.7512    0.0000 O   0  0
  -12.9943   -1.4987    0.0000 C   0  0
  -14.2947   -0.7512    0.0000 O   0  0
  -11.6967   -0.7463    0.0000 C   0  0
  -11.6995    0.7537    0.0000 O   0  0
   -6.4959   -0.7455    0.0000 C   0  0
   -6.4936    0.7545    0.0000 C   0  0
   -7.7914    1.5066    0.0000 O   0  0
   -5.1933    1.5025    0.0000 C   0  0
   -5.1910    3.0025    0.0000 C   0  0
   -6.4888    3.7545    0.0000 O   0  0
   -3.8907    3.7504    0.0000 C   0  0
   -2.5929    2.9983    0.0000 C   0  0
   -2.5953    1.4984    0.0000 C   0  0
   -3.8955    0.7504    0.0000 C   0  0
   -1.2904    3.7440    0.0000 C   0  0
   -1.2854    5.2440    0.0000 O   0  0
    0.0064    2.9901    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 C   0  0
   -6.4956   -5.2554    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7988   -1.4819    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5180    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 20  1  0
 29 30  1  0
 18 31  2  0
 31 14  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 13  1  0
 40 34  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
 12 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 50 44  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53  7  1  0
 53 11  2  0
 46 54  1  0
 54 55  1  0
 54 56  2  0
  5 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61  3  1  0
 61 62  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22722

> <plate>
PLATE 002

> <well>
H5

> <supplier_cmpd_name>
Sennoside A

> <ctcr_id>
5312

> <supplier_cmpd_id>
T0966

> <smiles>
OCC1OC(Oc2cccc3C(C4c5cccc(OC6OC(CO)C(O)C(O)C6O)c5C(=O)c7c(O)cc(cc47)C(O)=O)c8cc(cc(O)c8C(=O)c23)C(O)=O)C(O)C(O)C1O

> <pd_targets>
{AQP3,POL,REP,SERPINE1,USP2,HKDC1,L3MBTL1,TDP1,KDM4A}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Secreted protein",Transferase,"Epigenetic regulator",Protease,Reader,Eraser,"Cysteine protease","Methyl-lysine/arginine binding protein","Lysine demethylase","Cysteine protease CA c
lan","MBT domain","Jumonji domain-containing","Cysteine protease C19 family"}

> <pathway_chembl>
{"Ion channels","Other ion channels",Aquaporins,"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins",Enzymes,"Peptidases and proteinases","Chromatin mo
difying enzymes","CA: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Transport of small molecules","Aquaporin-mediated transport","Passive transport by Aquaporins",Disease,"Gene expression (Transcription)","Infectious disease","RNA Polymerase II Transcription","SARS-
CoV Infections","Generic Transcription Pathway","SARS-CoV-2 Infection","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SARS-CoV-2 Genome Replication and Transcription","SMAD2/SMAD3:SMAD4
 heterotrimer regulates transcription","Replication of the SARS-CoV-2 genome","DNA Repair","DNA Double-Strand Break Repair","Nonhomologous End-Joining (NHEJ)","DNA Double Strand Break Response","Trans
criptional Regulation by TP53","Recruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","Regulation of TP53 Activity","Regulation of TP53 Expression 
and Degradation","Regulation of TP53 Activity through Methylation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Sennosides,Sennaglucosides,"Sennoside A&B",517-43-1,517431,Senna-lax,Sennalax,"Sennoside (JAN)","Sennosides A and B",SENNA,"EINECS 208-238-9","EINECS 2082389",SennosideA,"Senna glycosides",NSC112929,
NSC112930,"Sennoside A1 , HPLC Grade",CHEMBL54481,"SENNOSIDES, USP STANDARD",S,S4033,S4018,"Sennoside A","Sennoside B"}

> <pdid>
PD000748

> <targets>
{PDGFR,Others}

> <classes>
{}

> <pubchem_cids>
{5199}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22723

> <plate>
PLATE 002

> <well>
H6

> <supplier_cmpd_name>
Isoniazid

> <ctcr_id>
2919

> <supplier_cmpd_id>
T0972

> <smiles>
NNC(=O)c1ccncc1

> <pd_targets>
{FOLA,CYP3A4,CYP2D6,CYP1A2,MPO,CYP2C19,MYMA,FFP,CYP2A6,RORC,INHA,KATG}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Oxidoreductase,"Cytochrome P450",Transferase,"Nuclear receptor","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","Nuclear hormone recepto
r subfamily 1","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 2A","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 2A6","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","1.-.-.- Oxidoreductases","Nuclear hormone receptors","CYP3 family","CYP2 family: drug metabolising subset","CYP1 family","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)",Disease,"Metabolism of lipids","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription","Infectious disease","Bios
ynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","ROS and RNS production in phagocytes","Generic Transcription Pathway","Infection with Mycobacterium t
uberculosis","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Events associated with phagocytolytic activity of PMN cells","Transcriptional regulation by RUNX3","Late
nt infection - Other responses of Mtb to phagocytosis","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Tolerance of reactive oxygen produced by macrophages
","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CYP1A2,CYP2C19,CYP2C8,CYP2E1,CYP3A4}

> <broad_moa>
{"FABI inhibitor"}

> <synonyms>
{54-85-3,54853,"Isonicotinic acid hydrazide",Isonicotinohydrazide,pyridine-4-carbohydrazide,pyridine4carbohydrazide,Isoniazide,Nydrazid,Rimifon,"Isonicotinic hydrazide",Laniazid,Isonicotinylhydrazine,
Andrazide,Cotinazin,Dinacrin,Hydrazid,Neoteben,Nicizina,Nicotibina,T0972,SAM002554904,1500355,Prestw-161,Isoniazid,CPD000059082,ISONIAZID}

> <pdid>
PD001926

> <targets>
{Antibiotic,Autophagy,Bacterial,Mitophagy}

> <classes>
{tuberculostatic,antibacterial,Anti-infection,Autophagy}

> <pubchem_cids>
{3767}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 20  0  0  1  0            999 V2000
   10.2003   -1.3601    0.0000 Cl  0  5
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -2.5800   -0.0305    0.0000 O   0  0
   -1.2638    2.2496    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 S   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5523   -4.4208    0.0000 S   0  0
   -1.8019   -5.7196    0.0000 N   0  0
   -4.0523   -4.4218    0.0000 O   0  0
   -3.3017   -5.7202    0.0000 O   0  0
    7.7003   -1.3601    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  5  1  0
 16 12  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
M  CHG  2   1  -1  21   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22724

> <plate>
PLATE 002

> <well>
H7

> <supplier_cmpd_name>
Dorzolamide hydrochloride

> <ctcr_id>
5885

> <supplier_cmpd_id>
T2134

> <smiles>
[Cl-].CCN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O.[H+]

> <pd_targets>
{AMPC,CA1,CA2,CA9,CA13,CA4,CA12,CA14,CA7,CYNT,CA6,MTCA1,1272966,CA5A,CA15,CA5B,CA3,NCE103,MTCA2,TSHR,LMNA}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Lyase,"Membrane receptor","Other nuclear protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases",Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Immune System","Transport of small molecules","Cellular responses to external stimuli",Metabolism,"Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Cellular responses to stres
s","Reversible hydration of carbon dioxide","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Interleukin-12 family signaling","Regul
ation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation",Disease,"Cell Cycle","Infectious d
isease",Mitotic,"Leishmania infection","M Phase","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Mitoti
c Anaphase","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA7}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{RESTW111,CHEBI:4703,s1375,"DORZOLAMIDE HYDROCHLORIDE",130693-82-2,130693822,"Dorzolamide HCl",Trusopt,Cosopt,"Dorzolomide hydrochloride","Dorzolamide (hydrochloride)",UNII-QZO5366EW7,UNIIQZO5366EW7,M
K-507,MK507,QZO5366EW7,"Trusopt (TN)",DSSTox_CID_25530,DSSToxCID25530,DSSTox-CID-25530,"DSSTox CID 25530",DSSTox_RID_80933,DSSToxRID80933,DSSTox-RID-80933,"DSSTox RID 80933",DSSTox_GSID_,DSSToxGSID,DS
STox-GSID-,"DSSTox GSID",T2134,Prestw-1116,"Dorzolamide hydrochloride"}

> <pdid>
PD009676

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{46878360,6918132}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 28  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4767    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  2  0  0  0
   -2.0283    6.3192    0.0000 C   0  0
   -3.4920    5.9912    0.0000 C   0  0
   -1.5809    7.7510    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -2.5202    4.6210    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12  5  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  1
 17 15  1  1
 17  4  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25  2  1  0
 25 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22725

> <plate>
PLATE 002

> <well>
H8

> <supplier_cmpd_name>
Medrysone

> <ctcr_id>
5684

> <supplier_cmpd_id>
T0977

> <smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Protease,"Nuclear receptor","Cysteine protease","Nuclear hormone receptor subfamily 3","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","Cystei
ne protease C1A family","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{medrysone,Hydroxymesterone,2668-66-8,2668668,Medrifar,Medrocort,Medritonic,Visudrisone,"HMS Liquifilm",6alpha-Methyl-11beta-hydroxyprogesterone,6alphaMethyl11betahydroxyprogesterone,U-8471,U8471,UNII
-D2UFC189XF,UNIID2UFC189XF,HMS,"11beta-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione","11betaHydroxy6alphamethylpregn4ene3,20dione","GSH 1043",NSC-63278,NSC63278,D2UFC,T0977,SAM002564258,Prestw-743,Medr
ysone,CPD000058693}

> <pdid>
PD001873

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{247839}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    7.5844   -1.4920    0.0000 C   0  0
    6.1069   -1.2335    0.0000 N   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 S   0  0
    0.0000   -3.8661    0.0000 C   0  0
    1.2135   -2.9844    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   11.3852    1.9772    0.0000 O   0  0
   11.3852    0.4772    0.0000 C   0  0
   10.0859   -0.2724    0.0000 O   0  0
   12.6852   -0.2728    0.0000 C   0  0
   13.9852    0.4772    0.0000 C   0  0
   15.2851   -0.2728    0.0000 C   0  0
   15.2851   -1.7728    0.0000 O   0  0
   16.5844    0.4768    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22  8  1  0
 22 18  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22726

> <plate>
PLATE 002

> <well>
H9

> <supplier_cmpd_name>
Ketotifen fumarate

> <ctcr_id>
4499

> <supplier_cmpd_id>
T0994

> <smiles>
CN1CCC(CC1)=C2c3ccccc3CC(=O)c4sccc24.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW37,"KETOTIFEN FUMARATE",34580-14-8,34580148,Zaditen,"Ketotifen hydrogen fumarate","HC 20,511 fumarate","Ketotifen (fumarate)","Ketotifen fumarate salt",UNII-HBD503WORO,UNIIHBD503WORO,"Ketotifen 
fumarate (Zaditor)",HBD503WORO,MLS000069701,C23H23NO5S,MFCD00079394,SMR000058,T0994,S2024,SAM001246984,1500668,Prestw-371,"Ketotifen fumarate","Ketotifen Fumarate",CPD000058462}

> <pdid>

> <targets>
{"Histamine Receptor"}

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

> <pubchem_cids>
{5282408}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  6  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22727

> <plate>
PLATE 002

> <well>
H10

> <supplier_cmpd_name>
Gimeracil

> <ctcr_id>
828

> <supplier_cmpd_id>
T0987

> <smiles>
OC1=CC(=O)C(=CN1)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Gimeracil,103766-25-2,103766252,"5-Chloro-2,4-dihydroxypyridine","5Chloro2,4dihydroxypyridine",gimestat,"5-chloropyridine-2,4-diol","5chloropyridine2,4diol",5-Chloro-4-hydroxy-2(1H)-pyridone,5Chloro4
hydroxy2(1H)pyridone,5-Chloro-4-hydroxy-2(1H)-pyridinone,5Chloro4hydroxy2(1H)pyridinone,5-Chloro-4-hydroxy-1H-pyridin-2-one,5Chloro4hydroxy1Hpyridin2one,UNII-UA8SE1325T,UNIIUA8SE1325T,5-chloro-2-hydro
xypyridin-4(1H),5chloro2hydroxypyridin4(1H),S2055}

> <pdid>

> <targets>
{Dehydrogenase}

> <classes>
{Metabolism}

> <pubchem_cids>
{54679224}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 20  0  0  0  0            999 V2000
   13.8990    1.1273    0.0000 H   0  3
   11.3990    1.1273    0.0000 H   0  3
    8.8990    1.1273    0.0000 Cl  0  5
    6.3990    1.1273    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 N   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21  7  1  0
 21 22  1  0
 22 23  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22728

> <plate>
PLATE 002

> <well>
H11

> <supplier_cmpd_name>
Trimetazidine dihydrochloride

> <ctcr_id>
5296

> <supplier_cmpd_id>
T0988

> <smiles>
[H+].[H+].[Cl-].[Cl-].COc1ccc(CN2CCNCC2)c(OC)c1OC

> <pd_targets>
{CTDSP1,APOBEC3A,CPT1B,CYP1A2,TGR,APOBEC3G,ACAA1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,Hydrolase,Transferase,"Cytochrome P450","Protein Phosphatase","Cytochrome P450 family 1","Serine/threonine protein phosphatase","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

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

> <pathway_reactome>
{"Metabolism of RNA",Metabolism,Disease,"mRNA Editing","Metabolism of lipids","Biological oxidations","Infectious disease","mRNA Editing: C to U Conversion","Fatty acid metabolism","Phase I - Function
alization of compounds","HIV Infection","Formation of the Editosome","Carnitine metabolism","Cytochrome P450 - arranged by substrate type","Host Interactions of HIV factors","alpha-linolenic (omega3) 
and linoleic (omega6) acid metabolism",Xenobiotics,"APOBEC3G mediated resistance to HIV-1 infection","alpha-linolenic acid (ALA) metabolism","Aromatic amines can be N-hydroxylated or N-dealkylated by 
CYP1A2"}

> <broad_targets>
{ACAA2}

> <broad_moa>
{"3-ketoacyl CoA thiolase inhibitor"}

> <synonyms>
{"Trimetazidine dihydrochloride",13171-25-0,13171250,"1-(2,3,4-Trimethoxybenzyl)piperazine dihydrochloride","1(2,3,4Trimethoxybenzyl)piperazine dihydrochloride",Kyurinett,"Trimetazidine hydrochloride"
,"Trimetazidine (dihydrochloride)",1-((2,1((2,3,"4-trimethoxyphenyl)methyl)piperazine dihyd","4trimethoxyphenyl)methyl)piperazine dihyd",T0988,Prestw-549}

> <pdid>
PD009144

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{83201,68286961}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 O   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -1.2077   -4.4547    0.0000 C   0  0
   -0.5962   -5.8244    0.0000 C   0  0
   -3.5829   -5.5124    0.0000 C   0  0
   -5.0756   -5.3565    0.0000 C   0  0
   -5.6861   -3.9864    0.0000 O   0  0
   -5.9572   -6.5701    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 12 19  1  0
 19  8  2  0
 19 20  1  0
 20 21  1  0
 21  3  1  0
 21  7  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22729

> <plate>
PLATE 003

> <well>
A2

> <supplier_cmpd_name>
Etodolac

> <ctcr_id>
2853

> <supplier_cmpd_id>
T1002

> <smiles>
CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12

> <pd_targets>
{PTGS2,TGR,BLM,NFKB1,ALOX15,PMP22,ALDH1A1,CYP3A4,PTGS1,SLC22A6,RXRA,TSHR,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein",Transporter,"Transcription factor","Membrane receptor",Oxidoreductase,"Cytochrome P450","Electrochemical transporter","Nuclear receptor","Famil
y A G protein-coupled receptor","Cytochrome P450 family 3","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cy
tochrome P450 family 3A","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 2 group B","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome P450 3A4
","Nuclear hormone receptor subfamily 2 group B member 1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Eicosanoid turnover","Cytochrome P450","SLC superfamily of solute carriers","Nuclear hormone receptors","G protein-coupled receptors",Cyclooxygenase,Lipoxygenases,"CYP
3 family","SLC22 family of organic cation and anion transporters","2B. Retinoid X receptors","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Organic anion transporters (OATs)
"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Immune System","Developmental Biology","Transport of small molecules",Disease,"Metabolism of lipids","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","N
ervous system development","Biological oxidations","SLC-mediated transmembrane transport","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","S
ignaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","Fatty acid metabolism","Transport of bile salts and organic acids
","metal ions and amine compounds","Metabolism of steroids","Leishmania infection","Biosynthesis of DPA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Int
erleukin-1 family signaling","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Organic cation/anion/zwitterion transport","Bile acid and bile salt metabolism","Leis
hmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Biosynthesis o
f maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Organic anion transport","Synthesis of bile acids and bile salts","Anti-inflammatory response favouring Leishmania parasite infect
ion",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs"
,"Synthesis of bile acids and bile salts via 27-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Presynaptic phase of homologous DNA pairing and strand
 exchange"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{etodolac,41340-25-4,41340254,"Etodolic acid",Lodine,Ultradol,"Lodine XL",AY-24236,AY24236,Etodolaco,Etodolacum,"AY 24236","AY-24,236","AY24,236",Edolan,"1,3,4,9-Tetrahydro-1,8-diethylpyrano(3,4-b)ind
ole-1-acetic acid","1,3,4,9Tetrahydro1,8diethylpyrano(3,4b)indole1acetic acid",1,8-Diethyl-1,8Diethyl1,3,4,9-tetrahydropyrano(3,9tetrahydropyrano(3,4-b)indole-1-acetic,4b)indole1acetic,SAM002589968,15
01005,S1328,Prestw-231,CPD000058443,ETODOLAC,"Etodolac (Lodine)",Etodolac}

> <pdid>
PD001509

> <targets>
{COX}

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

> <pubchem_cids>
{3308}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 35  0  0  0  0            999 V2000
    7.5987    1.1057    0.0000 Cl  0  0
    5.0987    1.1057    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 N   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 N   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0
  -16.8989    0.7228    0.0000 N   0  0
  -18.2002    1.4705    0.0000 C   0  0
  -18.2028    2.9705    0.0000 N   0  0
  -19.4989    0.7182    0.0000 N   0  0
  -20.8002    1.4660    0.0000 C   0  0
  -20.8028    2.9660    0.0000 N   0  0
  -22.0989    0.7137    0.0000 N   0  0
  -23.4002    1.4614    0.0000 C   0  0
  -24.6992    0.7114    0.0000 C   0  0
  -25.9983    1.4614    0.0000 C   0  0
  -25.9983    2.9614    0.0000 C   0  0
  -27.2974    3.7114    0.0000 Cl  0  0
  -24.6993    3.7115    0.0000 C   0  0
  -23.4003    2.9615    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
  7 35  1  0
 35 36  2  0
 36  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22730

> <plate>
PLATE 003

> <well>
A3

> <supplier_cmpd_name>
Chlorhexidine

> <ctcr_id>
3984

> <supplier_cmpd_id>
T1000

> <smiles>
Cl.Cl.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1

> <pd_targets>
{TP53,MAPT,CYP3A4,ALOX15,BLM,RORC,MAPK1,USP2,KMT2A,MEN1,PLIN1,SLC47A1,TSHR,UBE2N,GBA,RCE1,TIM10,PLIN5,SMOX,MMP2,FFP,PAOX,CYP2C19,HKDC1,CYP1A2,MMP9,LMNA,HTT,CYP2D6,HNF4A,MAP4K2,CYP2C9,RAD52,TPR,HIF1A,L
EF,MC4R,SLC22A2,PAX8,SYNJ2,SLC22A3,SLC47A2,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Epigenetic regulator","Unclassified protein",Transporter,"Membrane receptor","Other nuclear protein",Protease,"Cytochrome P450",Oxidoreductase
,"Nuclear receptor",Kinase,Reader,"Electrochemical transporter","Family A G protein-coupled receptor",Aminoacyltransferase,Transferase,Hydrolase,"Cysteine protease","Cytochrome P450 family 3","Nuclear
 hormone receptor subfamily 1","Protein Kinase",Bromodomain,"SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 famil
y 1","Cysteine protease CA clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","SLC47 family of multidrug and toxin extrusion transporters","Gl
ycohormone receptor","Metallo protease MAM clan","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","STE protein kinase group","Metallo protease MAE clan","Short pepti
de receptor (family A GPCR)","SLC22 family of organic cation and anion transporters","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","CMGC 
protein kinase MAPK family","Cysteine protease C19 family","Metallo protease M10A subfamily","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2D6","STE protein kinase STE20 family","Cytoc
hrome P450 2C9","Metallo protease M34 family","Melanocortin receptor","CMGC protein kinase ERK1","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Eicosanoid turnover","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Peptidases and proteinases","SLC superfamily of solute carriers","G protein-
coupled receptors","3.2.1.- Glycosidases","Inositol phosphate turnover","CYP3 family",Lipoxygenases,"1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C
) Peptidases","SLC47 family of multidrug and toxin extrusion transporters","Glycoprotein hormone receptors","MA: Metallo (M) Peptidases","CYP2 family: drug metabolising subset","CYP1 family","2A. Hepa
tocyte nuclear factor-4 receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Melanocortin receptors","SLC22 family of organic cation and anion transporters","Inositol polyp
hosphate phosphatases","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","M10: Matrix metallopeptidase","STE20 family","Organic cation transporters (OCT)","ERK subfa
mily","KHS subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"DNA Repair","Gene expression (Transcription)","Immune System","Transport of small molecules",Disease,"Developmental Biology","Cellular responses to external
 stimuli","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Metabolism of lipids","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Innate Immune System","SLC-mediate
d transmembrane transport","Infectious disease","Biological oxidations","Nervous system development",Mitotic,"Cellular responses to stress","G1/S DNA Damage Checkpoints","Neurotransmitter receptors an
d postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Generic Transcription Pathway","Toll-like Receptor Cascades","Triglyceride m
etabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Leishmania infection","Sphingolipid metabolism","Phase I - Functionalization of compounds","Axon guidance","M P
hase","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Phospholipid metabolism","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events
","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Toll Like R
eceptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Triglyceride catabolism","Leishmania parasite growth and survival","Toll Like Receptor 4 (TLR4) Cascade","Glycosphingolipid metabolism",
"Amine Oxidase reactions","EPH-Ephrin signaling","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Nuclear Receptor transcription p
athway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","Organic cation/anion/zwitterion transport","PI Metabolism","p53-Dependent G1
 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and 
Cell Migration","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","MyD88-independent TLR4 cascade","PAOs o
xidise polyamines to amines","EPH-ephrin mediated repulsion of cells",Xenobiotics,"Mitotic Anaphase","Regulation of MECP2 expression and activity","HDR through Single Strand Annealing (SSA)","Organic 
cation transport","Synthesis of PIPs at the plasma membrane","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protec
tins and resolvins","Homologous DNA Pairing and Strand Exchange","MAP kinase activation","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","TRIF
(TICAM1)-mediated TLR4 signaling","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase C
OP1","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","IKK complex recruitment mediated by RIP1
","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS026750041,"Chlorhexidine dihydrochloride",3697-42-5,3697425,"CHLORHEXIDINE HYDROCHLORIDE","Chlorhexidine HCl",chlorhexidine,chlorhexidinedihydrochloride,UNII-E64XL9U38K,UNIIE64XL9U38K,AY-5312,AY5
312,"Chlorhexidine (dihydrochloride)",C22H32Cl4N10,E64XL9U38K,Chlorhexi,T1147,T1000,1500177,"Chlorhexidine hydrochloride",Chlorhexidine,CHLORHEXIDINE}

> <pdid>
PD009668

> <targets>
{}

> <classes>
{disinfectant,"antibacterial (topical)"}

> <pubchem_cids>
{66810670,9571016,62517}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22731

> <plate>
PLATE 003

> <well>
A4

> <supplier_cmpd_name>
Prednisone

> <ctcr_id>
4035

> <supplier_cmpd_id>
T1018

> <smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <pd_targets>
{HIF1A,HSD17B10,NR3C1,KMT2A,MEN1,RORC,ALDH1A1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator",Oxidoreductase,"Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 3",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormon
e receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","1F. Retinoic acid-related orphans","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Gene expression (Transcription)","Cellular responses to stress","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Bio
logical oxidations","Cellular response to hypoxia","Branched-chain amino acid catabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","Oxygen-dependent proline hydroxyla
tion of Hypoxia-inducible Factor Alpha","FOXO-mediated transcription","Transcriptional regulation by RUNX3","Ethanol oxidation","FOXO-mediated transcription of oxidative stress","metabolic and neurona
l genes","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{HSD11B1,NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{prednisone,53-03-2,53032,Dehydrocortisone,Decortin,Deltasone,Meticorten,Orasone,Rectodelt,Ultracorten,Dacortin,Encorton,"1,2-Dehydrocortisone","1,2Dehydrocortisone",Deltacortisone,Deltacortone,Ancort
one,Colisone,Decortancyl,Decortisyl,Deltison,Encortone,Paracort,Prednilon,SAM002264641,Prestw-77,CPD001227202,Prednisone}

> <pdid>
PD001789

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5865}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    7.8083   -0.6274    0.0000 Cl  0  0
    5.3077   -0.6882    0.0000 N   0  0
    4.0197   -1.4569    0.0000 C   0  0  2  0  0  0
    3.2676   -2.7548    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  3  1  0
  5  6  1  1
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22732

> <plate>
PLATE 003

> <well>
A5

> <supplier_cmpd_name>
Tranylcypromine (2-PCPA) hydrochloride

> <ctcr_id>
10998

> <supplier_cmpd_id>
T1025

> <smiles>
Cl.N[C@@H]1C[C@H]1c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KDM1A,MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{98647,1986-47-6,1986476,"trans-2-Phenylcyclopropanamine hydrochloride","trans2Phenylcyclopropanamine hydrochloride","Tranylcypromine hydrochloride","trans-2-Phenylcyclopropylamine hydrochloride","tra
ns2Phenylcyclopropylamine hydrochloride","(1R,2S)-2-phenyl-cyclopropylamine hydrochloride","(1R,2S)2phenylcyclopropylamine hydrochloride",37388-05-9,37388059,"2-PCPA Hydrochloride","2PCPA Hydrochlorid
e",(1R,2S)-2-Phenylcyclopro,2S)2Phenylcyclopro,T1025,"Tranylcypromine (2-PCPA) hydrochloride"}

> <pdid>
PD013254

> <targets>
{MAO}

> <classes>
{Metabolism}

> <pubchem_cids>
{2723716}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 12  0  0  0  0            999 V2000
    7.5973   -0.0013    0.0000 H   0  3
    5.0973   -0.0013    0.0000 Cl  0  5
    2.5951   -3.0031    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 N   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22733

> <plate>
PLATE 003

> <well>
A6

> <supplier_cmpd_name>
Mafenide hydrochloride

> <ctcr_id>
5132

> <supplier_cmpd_id>
T1026

> <smiles>
[H+].[Cl-].NCc1ccc(cc1)[S](N)(=O)=O

> <pd_targets>
{KDM4E,TGR,CA2,CA1,MAPT,CA9,CA4,CA14,NCE103,MTCA1,MTCA2,CA5A,CA6,CA12,CA13,CA5B,1272966,CYNT,CA7,CA15,FOLP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Lyase,Transferase,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Carbonic anhydrases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Transport of small molecules","Immune System","Neuronal System","Cellular responses to external stimuli",Metabolism,"O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Transmiss
ion across Chemical Synapses","Cellular responses to stress","Reversible hydration of carbon dioxide","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Neurotransmi
tter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Interleukin-12 family signaling","Activation of NMDA receptors and postsynaptic events","Regulation of gene express
ion by Hypoxia-inducible Factor","Interleukin-12 signaling","Post NMDA receptor activation events","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Activation of A
MPK downstream of NMDARs"}

> <broad_targets>
{CA12,CA14,CA2,CA4,CA6,CA9}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{RESTW16,"4-(aminomethyl)benzenesulfonamide, chloride","4(aminomethyl)benzenesulfonamide, chloride",SBB059851,AKOS023093332,MCULE-3873724782,MCULE3873724782,ST51046115,"Mafenide hydrochloride",138-37-
4,138374,"4-Aminomethylbenzenesulfonamide hydrochloride","4Aminomethylbenzenesulfonamide hydrochloride","4-(Aminomethyl)benzenesulfonamide hydrochloride","4(Aminomethyl)benzenesulfonamide hydrochlorid
e",Marfanil,Masud,1500372,Prestw-166,"MAFENIDE HYDROCHLORIDE"}

> <pdid>
PD009223

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{43833473,67313,21966514}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    0.2951   -8.3214    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0  1  0  0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    4.0452   -7.0225    0.0000 N   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7973  -10.9218    0.0000 O   0  0
    2.5495  -12.2205    0.0000 C   0  0
    1.8017  -13.5217    0.0000 C   0  0
    2.5535  -14.8197    0.0000 F   0  0
    0.3017  -13.5243    0.0000 F   0  0
    1.0537  -14.8219    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  6
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  7  2  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22734

> <plate>
PLATE 003

> <well>
A7

> <supplier_cmpd_name>
R-(+)-Lansoprazole

> <ctcr_id>
7290

> <supplier_cmpd_id>
T1021

> <smiles>
Cc1c(C[S@@](=O)c2[nH]c3ccccc3n2)nccc1OCC(F)(F)F

> <pd_targets>
{AMPC,LMNA,GLA,ALDH1A1,FFP,CYP2D6,CYP3A4,CYP2C9,FASN,REP,RAB9A,TSHR,MAPT,CYP2C19,RORC,ALOX15,KDM4E,HIF1A,ALD,NPC1,PHOSPHO1,CYP1A2,CYP2C8,DDAH1,HSD17B10,PMP22,HPGD,GAA,ATP4A,ATP4B,ATP1A1,ATP1A2,ATP1A3,
ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,CHRM1,IDO2,IDO1,ENGASE,ABCB1,SARM1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Other cytosolic protein","Transcription factor","Epigenetic regulator",Transporter,"Unclassified protein",Hydrolase,Oxidoreductase,Transferase,"Cyt
ochrome P450","Family A G protein-coupled receptor","Nuclear receptor",Eraser,Phosphatase,"Primary active transporter","Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A
 GPCR)","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 1","P-type ATPase","Small molecule receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 
2D","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 1A","Hydrogen pot
assium ATPase","Sodium potassium ATPase","Monoamine receptor","ABCB subfamily","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfam
ily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P450 2C8","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","2.3.1.-  Acyltransferases","Anti-infective targets","G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid tur
nover","Chromatin modifying enzymes","SLC superfamily of solute carriers","L-Arginine turnover","3.2.1.- Glycosidases","1.13.11.- Dioxygenases","ATP-binding cassette transporter family","P-type ATPase
s","CYP2 family: drug metabolising subset","CYP3 family","Viral protein targets","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases","SL
C65 NPC-type cholesterol transporters","CYP1 family","Dimethylarginine dimethylaminohydrolases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","ABCB subfamily","P2C P-type ATPases","
Coronavirus (CoV) proteins",H<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Signal Transduction","Neuronal System","Gene expression (Transcription)","Cellular responses to external stimuli","Transport of small molecules","Developmental Biolog
y","Metabolism of proteins",Mitotic,"Metabolism of lipids","Biological oxidations","Infectious disease","Signaling by Rho GTPases","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Cellular responses to stress","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of nitric oxide: NOS3 activation and regulation","Metabolism of amino acids and derivatives","N
ervous system development","Diseases of metabolism","Signaling by GPCR","Post-translational protein modification","Abacavir transport and metabolism","Ion channel transport","M Phase","Sphingolipid me
tabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","SARS-CoV Infections","Rho GTPase cycle","Leishmania infection
","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Cellular response to hypoxia","Plasma lipoprotein clearance","Phospholipid metabolism","eNOS activa
tion","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Diseases of carbohydrate metabolism","GPCR ligand binding","Tryptophan catabolism","Aspar
agine N-linked glycosylation","Abacavir transmembrane transport","Ion transport by P-type ATPases","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism","Ethanol oxidation","Cytochrome P450 
- arranged by substrate type","Biosynthesis of DHA-derived SPMs","Regulation of cholesterol biosynthesis by SREBP (SREBF)","SARS-CoV-2 Infection","RHOBTB GTPase Cycle","Leishmania parasite growth and 
survival","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible F
actor Alpha","LDL clearance","Glycerophospholipid biosynthesis","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","N-glycan trimming in the ER and Calnexin/Calreticulin cycle","Mitoti
c Anaphase",Xenobiotics,"Biosynthesis of maresins","Activation of gene expression by SREBF (SREBP)","SARS-CoV-2 Genome Replication and Transcription","RHOBTB3 ATPase cycle","Anti-inflammatory response
 favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Synthesis of PC","Biosynthesis of D
-series resolvins","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Replication of t
he SARS-CoV-2 genome","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Immune System","Innate Immune System","Toll-like Receptor Cascade
s","Toll Like Receptor 4 (TLR4) Cascade","MyD88-independent TLR4 cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{ATP4A,ATP4B}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{dexlansoprazole,(R)-Lansoprazole,(R)Lansoprazole,138530-94-6,138530946,dexilant,Kapidex,R-(+)-LANSOPRAZOLE,R(+)LANSOPRAZOLE,"Dexilant Solutab","TAK 390",TAK-390,TAK390,UNII-UYE4T5I70X,UNIIUYE4T5I70X,
"T 168390",UYE4T5I70X,T-168390,T168390,TAK-390MR,TAK390MR,C16H14F3N3O2S,(r)-(+)-lansoprazole,(r)(+)lansoprazole,"Dexlansoprazole (INN/USAN)",Dexlansop,T0674,T1021,S4099,Lansoprazole,R-(+)-Lansoprazole
,Dexlansoprazole}

> <pdid>
PD000804

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9578005}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  8  6  0  0  0  0            999 V2000
    7.7000    1.1254    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22735

> <plate>
PLATE 003

> <well>
A8

> <supplier_cmpd_name>
Choline chloride

> <ctcr_id>
3425

> <supplier_cmpd_id>
T1039

> <smiles>
[Cl-].C[N+](C)(C)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CHOLINE CHLORIDE",67-48-1,67481,Hepacholine,Biocolina,Biocoline,Lipotril,"2-Hydroxy-N,N,N-trimethylethanaminium chloride","2HydroxyN,N,Ntrimethylethanaminium chloride",Paresan,"(2-Hydroxyethyl)trime
thylammonium chloride","(2Hydroxyethyl)trimethylammonium chloride","Luridin chloride","Choline hydrochloride","Bilineurin chloride",H,T1039,1503428,"Choline chloride"}

> <pdid>

> <targets>
{}

> <classes>
{hepatoprotectant,choleretic,lipotropic}

> <pubchem_cids>
{522265,6209}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 93 99  0  0  0  0            999 V2000
   -7.3203   -8.8397    0.0000 C   0  0
   -8.2383   -7.6535    0.0000 C   0  0
   -7.6693   -6.2647    0.0000 C   0  0
   -6.1822   -6.0622    0.0000 N   0  0
   -5.6132   -4.6734    0.0000 C   0  0
   -6.5313   -3.4872    0.0000 O   0  0
   -4.1262   -4.4708    0.0000 C   0  0
   -3.5571   -3.0820    0.0000 C   0  0
   -2.0908   -2.8527    0.0000 C   0  0
   -1.1033   -3.9818    0.0000 C   0  0
   -2.9413   -1.7187    0.0000 C   0  0
   -4.4387   -1.7161    0.0000 C   0  0
   -5.1885   -0.4160    0.0000 C   0  0
   -4.4375    0.8824    0.0000 N   0  0
   -6.6885   -0.4143    0.0000 O   0  0
   -1.9490   -0.4961    0.0000 C   0  0
   -0.6201   -0.9922    0.0000 N   0  0
   -0.6556   -2.5160    0.0000 C   0  0
    0.6024   -3.3133    0.0000 C   0  0
    1.8782   -2.5160    0.0000 C   0  0
    1.8782   -0.9922    0.0000 N   0  0
    3.4374   -0.6379    0.0000 C   0  0
    4.1993    0.3367    0.0000 C   0  0
    3.5082    1.4529    0.0000 C   0  0
    3.8705    2.9748    0.0000 N   0  0
    1.9313    3.3133    0.0000 C   0  0
    0.6556    4.0930    0.0000 C   0  0
   -0.5847    3.2956    0.0000 C   0  0
   -1.9475    3.9370    0.0000 N   0  5
   -1.9313    1.3112    0.0000 C   0  0
   -3.3639    0.8666    0.0000 C   0  0
   -2.8881    2.6755    0.0000 C   0  0
   -3.6749    1.3984    0.0000 C   0  0
   -3.9731    3.6955    0.0000 C   0  0
   -5.4162    3.2832    0.0000 C   0  0
   -5.7800    1.8280    0.0000 N   0  0
   -6.4949    4.3255    0.0000 O   0  0
   -0.7467    1.8309    0.0000 C   0  0
   -3.4583    4.4239    0.0000 C   0  0
   -2.8588    5.7997    0.0000 C   0  0
   -3.7498    7.0075    0.0000 C   0  0
   -5.2403    6.8393    0.0000 N   0  0
   -3.1506    8.3826    0.0000 O   0  0
    0.6385    5.5929    0.0000 C   0  0
    3.3488    3.8981    0.0000 C   0  0
    2.2527    4.9220    0.0000 C   0  0
    4.7848    4.2876    0.0000 C   0  0
    5.1918    5.7322    0.0000 C   0  0
    4.1445    6.8060    0.0000 N   0  0
    6.6453    6.1027    0.0000 O   0  0
    1.9950    1.3160    0.0000 C   0  0
    6.0963    1.4591    0.0000 C   0  0
    6.4628    0.0037    0.0000 C   0  0
    7.9062   -0.4076    0.0000 C   0  0
    8.9831    0.6366    0.0000 N   0  0
    8.2724   -1.8622    0.0000 O   0  0
    4.2347   -1.9136    0.0000 C   0  0
    5.0463   -0.6521    0.0000 C   0  0
    4.8800   -3.2677    0.0000 C   0  0
    3.2779   -3.0830    0.0000 C   0  0
    3.6455   -4.5352    0.0000 C   0  0
    2.5703   -5.5823    0.0000 C   0  0
    2.9386   -7.0372    0.0000 C   0  0
    4.3821   -7.4450    0.0000 N   0  0
    1.8640   -8.0837    0.0000 O   0  0
    0.5977   -4.8133    0.0000 C   0  0
   -9.7254   -7.8561    0.0000 O   0  0
  -10.2944   -9.2448    0.0000 P   0  0
   -8.8081   -9.0431    0.0000 O   0  5
   -9.3763  -10.4311    0.0000 O   0  0
  -11.7815   -9.4474    0.0000 O   0  0
  -12.3505  -10.8362    0.0000 C   0  0
  -13.7987  -11.1747    0.0000 C   0  0
  -14.9393  -10.2005    0.0000 O   0  0
  -13.9076  -12.6708    0.0000 C   0  0
  -12.5184  -13.2366    0.0000 O   0  0
  -11.5510  -12.0903    0.0000 C   0  0
  -10.0562  -12.1906    0.0000 C   0  0
   -9.3940  -13.5366    0.0000 O   0  0
  -15.1825  -13.4624    0.0000 N   0  0
  -15.1520  -14.9503    0.0000 C   0  0
  -16.5760  -15.4217    0.0000 N   0  0
  -17.4636  -14.2135    0.0000 C   0  0
  -18.9563  -14.0649    0.0000 C   0  0
  -19.5739  -12.6980    0.0000 C   0  0
  -21.0665  -12.5494    0.0000 C   0  0
  -18.6989  -11.4796    0.0000 C   0  0
  -19.3166  -10.1127    0.0000 C   0  0
  -17.2063  -11.6282    0.0000 C   0  0
  -16.5887  -12.9951    0.0000 C   0  0
   11.4820   -0.3866    0.0000 Co  0  2
   12.7813    0.3630    0.0000 C   0  0
   14.0805    1.1125    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
 17 18  2  3
 18  9  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 16  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 32 38  1  0
 38 28  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 27 44  1  0
 26 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 45 51  1  0
 51 24  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 22 57  1  0
 57 58  1  0
 57 59  1  0
 57 60  1  0
 60 20  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  2  0
 19 66  1  0
  2 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 68 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 77 78  1  0
 78 79  1  0
 75 80  1  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  1  0
 85 87  2  0
 87 88  1  0
 87 89  1  0
 89 90  2  0
 90 80  1  0
 90 83  1  0
 91 92  1  0
 92 93  3  0
M  CHG  3  29  -1  69  -1  91   2
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22736

> <plate>
PLATE 003

> <well>
A9

> <supplier_cmpd_name>
Cyanocobalamin

> <ctcr_id>
6430

> <supplier_cmpd_id>
T1040

> <smiles>
CC(CNC(=O)CCC1(C)C(CC(N)=O)C2N=C1\C(=C3/N=C(/C=C4/N=C(/C(=C5/[N-]C2(C)C(C)(CC(N)=O)C5CCC(N)=O)C)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(C)C3CCC(N)=O)C)O[P]([O-])(=O)OC6C(O)C(OC6CO)n7cnc8cc(C)c(C)cc78.[Co++]C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"vitamin B12",cyanocobalamin,68-19-9,68199,"Vitamin B12 (charged)",Cyanocob(III)alamin,"Vitamin B12 complex",Cyanocobalamine,MFCD00151092,DSSTox_CID_24346,DSSToxCID24346,DSSTox-CID-24346,"DSSTox CID 
24346",DSSTox_RID_80159,DSSToxRID80159,DSSTox-RID-80159,"DSSTox RID 80159",DSSTox_GSID_44346,DSSToxGSID44346,DSSTox-GSID-44346,"DSSTox GSID 44346",C63H88CoN14O14P,CAS-68-19-9,CAS68199,NCGC00016302-01,
NCGC0001630201,Prestwick_564,Prestwick564,Prestwick-564,"Prestwick 564",S1902,"Vitamin B12"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5311498}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 13  0  0  0  0            999 V2000
   10.1943   -1.8787    0.0000 H   0  3
    7.6943   -1.8787    0.0000 Cl  0  5
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22737

> <plate>
PLATE 003

> <well>
A10

> <supplier_cmpd_name>
Mexiletine hydrochloride

> <ctcr_id>
6844

> <supplier_cmpd_id>
T1046

> <smiles>
[H+].[Cl-].CC(N)COc1c(C)cccc1C

> <pd_targets>
{SCN4A,SCN5A,SCN1A,SCN9A,LMNA,SCN2A,SCN3A,SCN10A,KCNH2,CACNA1C,CACNA1D,CACNA1F,CACNA1S,SCN11A,SCN7A,SCN8A,KCNK3,HTR2B,AHR}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein","Membrane receptor","Transcription factor","Voltage-gated ion channel","Family A G protein-coupled receptor","Voltage-gated sodium channel","Potassium channels",
"Voltage-gated calcium channel","Small molecule receptor (family A GPCR)","Voltage-gated potassium channel","Two-pore domain potassium channel","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets","Voltage-gated ion channels","G protein-coupled receptors","Aryl hydrocarbon receptor","Voltage-gated sodium channels","Potassium channels","5-Hydroxy
tryptamine receptors","Voltage-gated potassium channels","Two P domain potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Muscle contraction","Neuronal System","Signal Transduction",Metabolism,"Nervous system development",Mitotic,"Cardiac conduction","Potassium Channels","Signaling 
by GPCR","Biological oxidations","Axon guidance","M Phase","Phase 3 - rapid repolarisation","Tandem pore domain potassium channels","GPCR ligand binding","Phase I - Functionalization of compounds","L1
CAM interactions","Mitotic Metaphase and Anaphase","TWIK-releated acid-sensitive K+ channel (TASK)","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Interaction b
etween L1 and Ankyrins","Mitotic Anaphase","Amine ligand-binding receptors","Endogenous sterols","Nuclear Envelope (NE) Reassembly","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformati
on"}

> <broad_targets>
{PLAU,SCN4A,SCN5A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{AKOS026750013,FT-0601136,FT0601136,Mexitil,CHEBI:6917,"1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride","1Methyl2(2,6xylyloxy)ethylamine hydrochloride","1-(2,6-Dimethylphenoxy)-2-aminopropane hydro
chloride","1(2,6Dimethylphenoxy)2aminopropane hydrochloride","(+-)-1-Methyl-2-(2,6-xylyloxy)ethylamine hydrochloride","(+)1Methyl2(2,6xylyloxy)ethylamine hydrochloride",1-(2,1(2,6-dimethylphen,6dimeth
ylphen,SAM002264606,1503929,Prestw-241,CPD000326711,"MEXILETINE HYDROCHLORIDE","Mexiletine hydrochloride"}

> <pdid>
PD006078

> <targets>
{}

> <classes>
{antiarrhythmic}

> <pubchem_cids>
{20148681,44724350,21467}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   11.6978   -0.7689    0.0000 C   0  0
   10.3979   -1.5174    0.0000 O   0  0
   12.9957   -1.5207    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22738

> <plate>
PLATE 003

> <well>
A11

> <supplier_cmpd_name>
Tretinoin

> <ctcr_id>
4718

> <supplier_cmpd_id>
T1051

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C/C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{Isotretinoin,"13-cis-Retinoic acid","13cisRetinoic acid",4759-48-2,4759482,Accutane,Roaccutane,"Neovitamin A acid","13-cis-Vitamin A acid","13cisVitamin A acid","13-cis retinoic acid","13cis retinoic
 acid",Claravis,Amnesteem,Isotrex,Teriosal,Sotret,ISOTRETINON,isotretinoino,Isotretinoine,Isotretinoinum,Roaccutan,1,T1611,T1051,SAM002548955,1502013,Prestw-256,Tretinoin,CPD000471891}

> <pdid>
PD001430

> <targets>
{}

> <classes>
{antineoplastic,antiacne}

> <pubchem_cids>
{5282379}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 15  0  0  0  0            999 V2000
   10.1894   -2.2553    0.0000 H   0  3
    7.6894   -2.2553    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22739

> <plate>
PLATE 003

> <well>
B2

> <supplier_cmpd_name>
Isoprenaline hydrochloride

> <ctcr_id>
33

> <supplier_cmpd_id>
T1056

> <smiles>
[H+].[Cl-].CC(C)NCC(O)c1ccc(O)c(O)c1

> <pd_targets>
{TSHR,ALDOA,ADRB3,ADRB1,ADRB2,FFP,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,MAPT,ALOX15,ALD,HSD17B10,KDM4E,TDP1,PMP22,RXFP1,MAPK1,AMPC,BLM,POLB,NS1,GAA,TAS2R46,TAS2R31,TAS2R50,TAS2R10,TAS2R41,DRD3,TAS
2R45,MTOR,DRD4,TAS2R14,TAS2R4,DRD2,TAS2R3,TAS2R40,TAS2R39,TAS2R9,TAS2R8,TAS2R13,TAS2R43,TAS2R16,TAS2R19,TAS2R7,TAS2R42,TAS2R60,TAS2R38,TAS2R30,TAS2R1,TAS2R5,TAS2R20,PIK3R1,PIK3R2,PIK3R3,PDE4,MPI,TGR,N
FKB1,HIF1A,CYP3A4,CYP1A2,KMT2A,MEN1,HPGD,LMNA,CYP2C19,ALDH1A1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Family A G protein-coupled receptor",Lyase,Transferase,Oxidoreductase,Eraser,Hydrolase,Kinase,"Tast
e family G protein-coupled receptor",Isomerase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Lysine demethylase","Protein Kinase","Taste receptor (taste family GPCR)","
Glycohormone receptor","Monoamine receptor","Jumonji domain-containing","Relaxin-like peptide receptor (family A GPCR)","CMGC protein kinase group","Atypical protein kinase group","Adrenergic receptor
","Relaxin receptor","CMGC protein kinase MAPK family","Dopamine receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily","Transcription fact
or","Other nuclear protein","Cytochrome P450",Reader,"Cytochrome P450 family 3","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 1A
","Cytochrome P450 family 2C","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","Glycerophospholipid turnover","Glycoprotein hormone 
receptors",Adrenoceptors,Lipoxygenases,"1.14.11.- Histone demethylases","Relaxin family peptide receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Orphan and other 7TM receptors","Dopamine re
ceptors",Atypical,"Phosphatidylinositol kinases","Mitogen-activated protein kinases (MAP kinases)","Taste 2 receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","
FRAP subfamily","Cytochrome P450","CYP3 family","CYP1 family","Prostaglandin synthases","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,Hemostasis,"Neuronal System",Metabolism,"DNA Repair","Developmental Biology","Immune System","Signal Transduction","Gene expression (Transcription)","Metabolism of proteins","Infectious disea
se","Platelet activation","signaling and aggregation","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Nervo
us system development","Innate Immune System","Base Excision Repair","Diseases of metabolism","Signaling by GPCR","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor re
ceptors and second messengers","Signaling by Receptor Tyrosine Kinases","Adaptive Immune System","Post-translational protein modification","Leishmania infection","Response to elevated platelet cytosol
ic Ca2+","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Nonhomologous End-Joining
 (NHEJ)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Receptor Cascades","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate met
abolism","GPCR downstream signalling","GPCR ligand binding","Generic Transcription Pathway","Signaling by FGFR in disease","Signaling by Insulin receptor","Costimulation by the CD28 family","Asparagin
e N-linked glycosylation","Leishmania parasite growth and survival","Platelet degranulation","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Toll Like Recept
or 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage dise
ases","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Insulin receptor signalling cascade","CD28 co-stimula
tion","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Anti-inflammatory response favouring Leishmania parasite infection","Pos
t NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repa
ir","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","Regulation of TP53 Activity","FGFR1 mutant receptor activation","IRS-mediated signalling","CD28 dependent PI3K/Akt signal
ing","Synthesis of substrates in N-glycan biosythesis","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins an
d resolvins","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Dopamine receptors","Regulation of TP53 Expression and Degradation","Signaling by cytosolic FGFR1 fusion mutants","PI
3K Cascade",Adrenoceptors,"Synthesis of GDP-mannose","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degrad
ation","ERK/MAPK targets","ERKs are inactivated","Cellular responses to external stimuli","Cell Cycle","Cytokine Signaling in Immune system","Cellular responses to stress","Biological oxidations",Mito
tic,"Signaling by Interleukins","Cellular response to hypoxia","Phase I - Functionalization of compounds","M Phase","Interleukin-1 family signaling","Oxygen-dependent proline hydroxylation of Hypoxia-
inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Ethanol oxidation","Interleukin-1 signaling","Biosynthesis o
f maresins",Xenobiotics,"Biosynthesis of D-series resolvins","Mitotic Anaphase","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated 
or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AKOS026750017,"l-Isoprenaline hydrochloride","lIsoprenaline hydrochloride",MCULE-1456958404,MCULE1456958404,"(2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)-propan-2-ylazanium;chloride","(2(3,4dihydroxyphen
yl)2hydroxyethyl)propan2ylazanium;chloride","Isoprenaline hydrochloride","ISOPROTERENOL HYDROCHLORIDE",51-30-9,51309,Isuprel,"Isoprenaline HCl",Euspiran,Aerolo,S2566,SAM002554906,1500357,CPD000058267}

> <pdid>
PD009570

> <targets>
{"Adrenergic Receptor"}

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

> <pubchem_cids>
{57513594,13701,5807}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  2  1  0
 15 16  1  0
 16  5  1  0
 16 10  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22740

> <plate>
PLATE 003

> <well>
B3

> <supplier_cmpd_name>
Flumequine

> <ctcr_id>
3707

> <supplier_cmpd_id>
T1060

> <smiles>
CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O

> <pd_targets>
{ALD}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{flumequine,42835-25-6,42835256,R-802,R802,Apurone,Flumigal,MLS000069546,CHEBI:85269,MFCD00079298,NCGC00018211-03,NCGC0001821103,Flumequinum,Flumequino,Flumiquil,Flumisol,Imequyl,SMR000058826,Flumix,"
R 802 (bactericide)",DSSTox_CID_25623,DSSToxCID25623,DSSTox-CID-25623,"DSSTox CID 25623",DSSTox_RID_81008,DSSToxRID81008,DSSTox-RID-81008,"DSSTox RID 81008",DSSTox_GSID_45623,DSSToxGSID45623,DSSTox-GS
ID-45623,"DSSTox GSID 45623",T1060,1500992,Prestw-204,Flumequine,FLUMEQUINE}

> <pdid>
PD001520

> <targets>
{Antibiotic,Bacterial,Topoisomerase}

> <classes>
{antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3374}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4920   -5.2654    0.0000 C   0  0
    7.7894   -6.0199    0.0000 C   0  0
    9.0912   -5.2749    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    5.1933   -1.5053    0.0000 C   0  0
    6.4928   -0.7545    0.0000 C   0  0
    7.7919   -1.5045    0.0000 O   0  0
    6.4933    0.7455    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22741

> <plate>
PLATE 003

> <well>
B4

> <supplier_cmpd_name>
Proglumide

> <ctcr_id>
6134

> <supplier_cmpd_id>
T1052

> <smiles>
CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1

> <pd_targets>
{KMT2A,MEN1,AMPC,NFO,LMNA,CCKAR,CCKBR,HSD17B10,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other nuclear protein","Membrane receptor",Reader,Hydrolase,"Family A G protein-coupled receptor",Oxidoreductase,Transferase,Bromodomain,"Peptide receptor (family A GPC
R)","Short peptide receptor (family A GPCR)","Cholecystokinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Cholecystokinin receptors"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Metabolism,Mitotic,"Signaling by GPCR","Metabolism of amino acids and derivatives","M Phase","GPCR ligand binding","Branched-chain amino acid catabolism","Mitotic M
etaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Peptide ligand-binding receptors","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"
}

> <broad_targets>
{CCKAR,CCKBR}

> <broad_moa>
{"CCK receptor antagonist"}

> <synonyms>
{proglumide,6620-60-6,6620606,"4-benzamido-5-(dipropylamino)-5-oxopentanoic acid","4benzamido5(dipropylamino)5oxopentanoic acid",Proglumidum,Proglumida,"Pentanoic acid, 4-(benzoylamino)-5-(dipropylami
no)-5-oxo-","Pentanoic acid, 4(benzoylamino)5(dipropylamino)5oxo",W-5219,W5219,"(+-)-4-Benzamido-N,N-dipropylglutaramic acid","(+)4BenzamidoN,Ndipropylglutaramic acid",Binoside,Xylamide,Nulsa,Pentanoi
c,T1052,1501119,Prestw-240,Proglumide,PROGLUMIDE}

> <pdid>
PD001891

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{4922}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
   11.6982   -0.7537    0.0000 C   0  0
   10.3987   -1.5029    0.0000 C   0  0
    9.0990   -0.7525    0.0000 C   0  0
    7.7988   -1.5020    0.0000 C   0  0
    6.4990   -0.7516    0.0000 N   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    0.0000 O   0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22742

> <plate>
PLATE 003

> <well>
B5

> <supplier_cmpd_name>
Tolbutamide

> <ctcr_id>
1355

> <supplier_cmpd_id>
T1054

> <smiles>
CCCCNC(=O)N[S](=O)(=O)c1ccc(C)cc1

> <pd_targets>
{ALB,TSHR,LEF,CHRM1,KCNJ11,CYP2C9,LMNA,ALDH1A1,SLC22A6,ABCC8,KCNJ8,KCNJ1}

> <pathway_gtopdb>
{"Secreted protein","Membrane receptor",Enzyme,"Ion channel","Other nuclear protein",Transporter,"Family A G protein-coupled receptor",Protease,"Voltage-gated ion channel","Cytochrome P450",Oxidoreduc
tase,"Electrochemical transporter","Primary active transporter","Peptide receptor (family A GPCR)","Metallo protease","Small molecule receptor (family A GPCR)","Potassium channels","Cytochrome P450 fa
mily 2","SLC superfamily of solute carriers","ATP-binding cassette","Glycohormone receptor","Metallo protease MAE clan","Monoamine receptor","Inwardly rectifying potassium channel","Cytochrome P450 fa
mily 2C","SLC22 family of organic cation and anion transporters","ABCC subfamily","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","ATP-binding cassette transporter famil
y","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","Potassium channels","CYP2 family: drug metabolising subset","SLC22 family of organic cation and anion transporters","ABCC su
bfamily","Inwardly rectifying potassium channels","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Cell Cycle","Transport of small molecules","Neuronal System","Metabolism of lipids","Infectious disease","Signaling by GPCR","Disorders of transmembrane tran
sporters","Biological oxidations",Mitotic,"SLC-mediated transmembrane transport","Potassium Channels","Metabolism of steroids","Leishmania infection","Uptake and actions of bacterial toxins","GPCR lig
and binding","ABC transporter disorders","Phase I - Functionalization of compounds","M Phase","Transport of bile salts and organic acids","metal ions and amine compounds","Inwardly rectifying K+ chann
els","Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-like receptors)","Defective ABCC8 can cause hypo- and 
hyper-glycemias","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Ethanol oxidation","Organic cation/anion/zwitterion transport","ATP sensitive Potassium channels","Pot
assium transport channels","Recycling of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Mitotic Anaphase","Org
anic anion transport","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{ABCC8,KCNJ1,KCNJ11,KCNJ8}

> <broad_moa>
{"ATP channel blocker"}

> <synonyms>
{RESTW19,tolbutamide,64-77-7,64777,Orinase,Artosin,1-Butyl-3-tosylurea,1Butyl3tosylurea,Tolbutamid,Aglicid,Arkozal,Diabetol,Dolipol,Rastinon,Tolumid,Diaben,Orabet,Tolylsulfonylbutylurea,Willbutamide,B
utamide,Diabetamid,Diabuton,Diasulfon,Dirastan,Glyconon,Ipoglicone,Pramidex,T1054,SAM002554936,1500581,Prestw-190,Tolbutamide,CPD000058363,TOLBUTAMIDE}

> <pdid>
PD001726

> <targets>
{Autophagy,Potassium Channel}

> <classes>
{antidiabetic,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{5505}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.0157   -3.6164    0.0000 C   0  0
   -1.8949   -4.8318    0.0000 O   0  0
   -2.6375    0.8602    0.0000 N   0  3
   -3.7540   -0.1415    0.0000 O   0  5
   -2.9472    2.3279    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2  10   1  11  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22743

> <plate>
PLATE 003

> <well>
B6

> <supplier_cmpd_name>
Metronidazole

> <ctcr_id>
2665

> <supplier_cmpd_id>
T1079

> <smiles>
Cc1ncc(n1CCO)[N+]([O-])=O

> <pd_targets>
{LMNA,ALDH1A1,THRB,MAPK1,TSHR,RDXA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Membrane receptor",Oxidoreductase,"Nuclear receptor",Kinase,"Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 1","Protei
n Kinase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A","CMGC protein kinase group","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group A member 2",
"CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","1A. Thyroid hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycoprotein hormon
e receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins","Immune System",Disease,Mitotic,"Biological oxidations","Post-translational protein modification","Innate Immune System","Infectious disease","M Phase
","Phase I - Functionalization of compounds",SUMOylation,"Toll-like Receptor Cascades","Leishmania infection","Mitotic Metaphase and Anaphase","Ethanol oxidation","SUMO E3 ligases SUMOylate target pro
teins","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Mitotic Anaphase","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","Anti-in
flammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear
 Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP2C9,CYP3A4}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{metronidazole,443-48-1,443481,Flagyl,Metronidazol,2-Methyl-5-nitroimidazole-1-ethanol,2Methyl5nitroimidazole1ethanol,Anagiardil,Trichazol,MetroGel,"Bayer 5360",Gineflavir,Meronidal,Metronidaz,Novonid
azol,Trichopol,Trivazol,Danizol,Mexibol,Vagilen,Clont,2-(2-Methyl-5-nitro-1H-imi,2(2Methyl5nitro1Himi,T1079,SAM001247010,1500412,Prestw-81,Metronidazole,CPD000058175,METRONIDAZOLE}

> <pdid>
PD001853

> <targets>
{Antibiotic,Apoptosis,Bacterial,Parasite}

> <classes>
{antiprotozoal,Anti-infection,Apoptosis}

> <pubchem_cids>
{4173}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22744

> <plate>
PLATE 003

> <well>
B7

> <supplier_cmpd_name>
Theophylline

> <ctcr_id>
5893

> <supplier_cmpd_id>
T1083

> <smiles>
CN1C(=O)N(C)c2[nH]cnc2C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{theophylline,58-55-9,58559,"1,3-Dimethylxanthine","1,3Dimethylxanthine",Theophyllin,Elixophyllin,Theolair,Nuelin,"Theophylline anhydrous",Respbid,Theocin,Theo-dur,Theodur,Elixophylline,Pseudotheophyl
line,Lanophyllin,Theovent,Uniphyl,Slo-phyllin,Slophyllin,Accurbron,Armophylline,Bronkodyl,SAM002554935,1500568,CPD000058537,THEOPHYLLINE}

> <pdid>

> <targets>
{}

> <classes>
{bronchodilator}

> <pubchem_cids>
{2153}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 19  0  0  1  0            999 V2000
   12.9999   -1.5000    0.0000 N   0  0
   12.9999    0.0000    0.0000 C   0  0  1  0  0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    6.5030    2.2508    0.0000 C   0  0
    7.8031    2.9990    0.0000 S   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
   14.2999    0.7500    0.0000 C   0  0
   14.2999    2.2500    0.0000 O   0  0
   15.5992    0.0004    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  2 18  1  0
 18 19  1  0
 18 20  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22745

> <plate>
PLATE 003

> <well>
B8

> <supplier_cmpd_name>
Glutathione

> <ctcr_id>
4935

> <supplier_cmpd_id>
T1085

> <smiles>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O

> <pd_targets>
{GSTK1,GPX4,GPX6,GPX7,GPX1,GPX2,GPX5,GPX3}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Gene expression (Transcription)","Biological oxidations","Metabolism of lipids","Cellular responses to stress","RNA Polymerase II Transcription","
Phase II - Conjugation of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Detoxification of Reactive Oxygen Species","Fatty acid metabolism","Generic Transcription Pathway","Gl
utathione conjugation","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Transcriptional Regulation by TP53","Biosynthesis of aspirin-triggered D-series resolvins","Synthesis of 12-eic
osatetraenoic acid derivatives","TP53 Regulates Metabolic Genes"}

> <broad_targets>
{ESD,GGT1,GLO1,GLRX,GLRX2,GPX1,GPX2,GPX3,GPX4,GPX5,GPX6,GPX7,GPX8,GSR,GSS,GSTA1,GSTA2,GSTA3,GSTA4,GSTA5,GSTK1,GSTM1,GSTM2,GSTM3,GSTM4,GSTM5,GSTO1,GSTO2,GSTP1,GSTT1,GSTZ1,HAGH,HPGDS,LTC4S,MGST1,MGST2,M
GST3,TXNDC12}

> <broad_moa>
{antioxidant}

> <synonyms>
{"L-Glutathione (reduced form)","LGlutathione (reduced form)",glutathione,70-18-8,70188,L-Glutathione,LGlutathione,Glutathion,Isethion,Tathion,"reduced glutathione",Glutathione-SH,GlutathioneSH,"L-Glu
tathione reduced","LGlutathione reduced",Glutinal,Deltathione,Neuthion,Copren,Glutide,Tathione,Triptide,Ledac,GSH,Glutatione,Gluta,T1085,1502248,Glutathione,GLUTATHIONE}

> <pdid>
PD001337

> <targets>
{}

> <classes>
{antioxidant}

> <pubchem_cids>
{25246407,124886}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 14 16  1  0
 16  5  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  0
 21 23  1  0
 23  2  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22746

> <plate>
PLATE 003

> <well>
B9

> <supplier_cmpd_name>
Dexamethasone (DHAP)

> <ctcr_id>
824

> <supplier_cmpd_id>
T1076

> <smiles>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO

> <pd_targets>
{PLA2G5,CYP3A4,PGR,NR1I2,NR3C1,NR3C2,FABP1,AR,PLA2G1B,TSHR,PTGS2,NR0B1,ANXA1,NOS2,ABCB11,HIF1A,GAA,RORC,DUSP6}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Auxiliary transport protein","Membrane receptor","Ion channel",Hydrolase,"Cytochrome P450","Nuclear receptor","Fatty acid binding protein family","Family A G protein-co
upled receptor",Oxidoreductase,"Other ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear 
hormone receptor subfamily 0",Annexin,"Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Glycohormone receptor","Nuclear hormone
 receptor subfamily 0 group B","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily
 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 0 group B member 1",Transporter
,"Primary active transporter",Phosphatase,"ATP-binding cassette","Protein Phosphatase","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Serine/threonine/tyrosine protein phosphatase","
Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Glycerophospholipid turnover","Cytochrome P450","Nuclear hormone receptors","Fatty acid-binding proteins","G protein-coupled receptors","Eicosanoid turnover
","L-Arginine turnover","Phospholipase A<sub>2</sub>","CYP3 family","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","Glycoprotein hormone receptors",Cyclooxygenase,"0B. DAX-like re
ceptors","Nitric oxide synthases","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","3.2.1.- Glycosidases","ABCB subfamily","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Gene expression (Transcription)",Disease,"Signal Transduction","Metabolism of lipids","Post-translational protein modification","RNA Polymerase II Transcription",
"Infectious disease","Signaling by GPCR","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Generic Transcription Pathway","Regulation of lipid metaboli
sm by PPARalpha","Leishmania infection","GPCR ligand binding","Infection with Mycobacterium tuberculosis","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOyla
te target proteins","FOXO-mediated transcription","PPARA activates gene expression","Transcriptional regulation by RUNX2","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","
Nuclear Receptor transcription pathway","Class A/1 (Rhodopsin-like receptors)","Response of Mtb to phagocytosis","Acyl chain remodelling of PC","Biosynthesis of maresins","SUMOylation of intracellular
 receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates bone development","Anti-inflammatory response favouring Leishmania parasite infection","Bi
osynthesis of DPAn-3 SPMs","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","ADORA2B mediated 
anti-inflammatory cytokines production","Formyl peptide receptors bind formyl peptides and many other ligands","Inhibition of nitric oxide production","Cellular responses to external stimuli","Immune 
System","Cellular responses to stress","Diseases of metabolism","Innate Immune System","Metabolism of steroids","Cellular response to hypoxia","Diseases of carbohydrate metabolism","Toll-like Receptor
 Cascades","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage diseases","Transcriptional regulation by RUNX3","Toll Like 
Receptor 5 (TLR5) Cascade","Synthesis of bile acids and bile salts","Glycogen storage disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma mem
brane","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANXA1,NOS2,NR0B1,NR3C1,NR3C2}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Hormezon,Valisone,"9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione","9Fluoro11,17,21trihydroxy16methylpregna1,4diene3,20dione",Celestone,Bebate,.beta.-Methasone,.beta.Methasone,".be
ta.-Methasone alcohol",".beta.Methasone alcohol",NSC39470,9-Fluoro-16.beta.-methylprednisolone,9Fluoro16.beta.methylprednisolone,"Prednisolone, 9-fluoro-16.beta.-methyl-","Prednisolone, 9fluoro16.beta
.methyl",GF12091,SAM002589959,S1322,CPD000339803,"Dexamethasone (DHAP)"}

> <pdid>
PD002388

> <targets>
{"IL Receptor",Autophagy}

> <classes>
{Others}

> <pubchem_cids>
{3003}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -3.3298   -8.8154    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 O   0  0
    6.4914    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    3.8933    5.2570    0.0000 C   0  0
    2.5943    6.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  0
 14 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22747

> <plate>
PLATE 003

> <well>
B10

> <supplier_cmpd_name>
Vitamin D2

> <ctcr_id>
2433

> <supplier_cmpd_id>
T1086

> <smiles>
CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C3CC(O)CCC3=C

> <pd_targets>
{GROES,GROL,HSPD1,HSPE1,TGR,AMPC,TST,ABCB11,VDR,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,C
ACNG2,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8}

> <pathway_gtopdb>
{"Unclassified protein","Other cytosolic protein",Enzyme,Transporter,"Transcription factor","Ion channel",Hydrolase,Transferase,"Primary active transporter","Nuclear receptor","Voltage-gated ion chann
el","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","ABCB subfamily","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 
group I member 1"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","ABCB subfamily","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Metabolism of amino acids and derivatives","Metabolism of lipids","Post-translational protein modification","Sulfur amino acid metabolism","Metabolism of steroids
",SUMOylation,"Degradation of cysteine and homocysteine","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","Sulfide oxidation to sulfate","Synthesis of bile acids and bi
le salts","SUMOylation of intracellular receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin analog"}

> <synonyms>
{50-14-6,50146,Ostelin,VD2-D3,VD2D3,"Vitamin D2 (Ergocalciferol)",Viosterin,Crtron,"5,6-trans-Vitamin D2","5,6transVitamin D2",1217448-46-8,1217448468,SCHEMBL3228643,"Ergocalciferol (Vitamin D2)-d6","
Ergocalciferol (Vitamin D2)d6",1311259-89-8,1311259898,51744-66-2,51744662,BCP03946,MCULE-6975405195,MCULE6975405195,DB-051734,DB051734,FT-0675838,FT0675838,"Oleovitamin D2;E",S4035,"Vitamin D2"}

> <pdid>
PD002348

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3249}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.1691    3.2479    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0  1  0  0  0
   -3.9047    5.2434    0.0000 C   0  0
   -3.9000    3.7426    0.0000 C   0  0
   -5.1962    2.9877    0.0000 C   0  0
   -3.0322    3.2456    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -1.3120    9.7497    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -5.2097    7.4993    0.0000 N   0  0
   -5.2121    5.9992    0.0000 C   0  0
   -6.5123    5.2512    0.0000 C   0  0
   -7.8102    6.0033    0.0000 C   0  0
   -7.8078    7.5033    0.0000 C   0  0
   -6.5076    8.2512    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  6 28  2  0
 28 29  1  0
 29 30  2  0
 30  4  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22748

> <plate>
PLATE 003

> <well>
B11

> <supplier_cmpd_name>
Repaglinide

> <ctcr_id>
3695

> <supplier_cmpd_id>
T1088

> <smiles>
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O

> <pd_targets>
{CYP3A4,ABCC8,MAPK1,ALD,LMNA,RORC,ABCC2,SLC22A1,ABCC3,ABCC4,ABCB11,KCNJ11,PPARG}

> <pathway_gtopdb>
{Enzyme,Transporter,"Other nuclear protein","Transcription factor","Ion channel","Cytochrome P450","Primary active transporter",Kinase,"Nuclear receptor","Electrochemical transporter","Voltage-gated i
on channel","Cytochrome P450 family 3","ATP-binding cassette","Protein Kinase","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Potassium channels","Cytochrome P450 family 
3A","ABCC subfamily","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","SLC22 family of organic cation and anion transporters","ABCB subfamily","Inwardly rectifying potassium 
channel","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfam
ily 1 group C member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","SLC superfamily of solute carriers","CYP3 family","ABCC 
subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","SLC22 family of organic cation and anion transporters","ABCB subfamily","1C. Peroxisome proliferator-act
ivated receptors","Mitogen-activated protein kinases (MAP kinases)","Organic cation transporters (OCT)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Immune System","Cell Cycle","Gene expression (Transcription)","Transport of small molecules",Hemostasis,"Metabolism of lipids","Disorders of transmembrane transporters","Innate Im
mune System",Mitotic,"RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Platelet activation","signaling and aggregation","Biosynthesis of specialized proresolving mediators (SPM
s)","ABC transporter disorders","Toll-like Receptor Cascades","M Phase","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Metabolism of ster
oids","Response to elevated platelet cytosolic Ca2+","Biosynthesis of DHA-derived SPMs","Defective ABCC8 can cause hypo- and hyper-glycemias","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase a
nd Anaphase","Transcriptional regulation by RUNX3","Defective ABCC2 causes DJS","Organic cation/anion/zwitterion transport","Bile acid and bile salt metabolism","Platelet degranulation","Transcription
al Regulation by MECP2","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Organic cation transport","Recy
cling of bile acids and salts","Synthesis of bile acids and bile salts","MECP2 regulates transcription factors","Biosynthesis of maresin-like SPMs","MAP kinase activation","Nuclear Envelope (NE) Reass
embly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets
","ERKs are inactivated"}

> <broad_targets>
{ABCC8,KCNJ11,PPARG}

> <broad_moa>
{"insulin secretagogue"}

> <synonyms>
{RESTW104,Prestwick1_001046,Prestwick1001046,Prestwick1-001046,"Prestwick1 001046",Prestwick2_001046,Prestwick2001046,Prestwick2-001046,"Prestwick2 001046",Repaglinide,135062-02-1,135062021,Prandin,No
voNorm,GlucoNorm,"AG-EE 623 ZW","AGEE 623 ZW","Repaglinidum (INN-Latin)","Repaglinidum (INNLatin)","Repaglinida (INN-Spanish)","Repaglinida (INNSpanish)","AG-EE 388 ZW","AGEE 388 ZW",AGEE-623ZW,AGEE62
3ZW,C27H36N2O4,"AG-EE 623ZW","AGEE 623ZW",UNII-668Z8C33LU,UNII668Z8C33LU,CHEMBL1272,AG-EE-3,AGEE3,T1088,SAM001246546,Prestw-1046,CPD000466305}

> <pdid>
PD000219

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{65981}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 36  0  0  0  0            999 V2000
    3.3920   -1.3678    0.0000 C   0  0
    1.9632   -0.9113    0.0000 O   0  0
    0.8522   -1.9204    0.0000 C   0  0
    1.1734   -3.3856    0.0000 C   0  0
    0.0651   -4.3964    0.0000 C   0  0
   -1.3644   -3.9419    0.0000 C   0  0
   -1.6856   -2.4767    0.0000 C   0  0
   -0.5773   -1.4659    0.0000 C   0  0
   -1.3807   -0.1983    0.0000 C   0  0
   -1.9960   -1.8861    0.0000 C   0  0
   -0.7725   -1.0114    0.0000 C   0  0
   -1.2994    0.4363    0.0000 C   0  0
   -0.7655    1.9188    0.0000 C   0  0
    0.7215    1.8550    0.0000 C   0  0
    1.2124    0.4527    0.0000 C   0  0
    0.7083   -1.0580    0.0000 C   0  0
    0.0327   -0.3280    0.0000 C   0  0
   -1.8323    1.0426    0.0000 C   0  0
   -2.4733   -4.9532    0.0000 C   0  0
   -2.1545   -6.4190    0.0000 C   0  0
   -3.2644   -7.4280    0.0000 C   0  0
   -4.6932   -6.9713    0.0000 C   0  0
   -5.8031   -7.9803    0.0000 C   0  0
   -7.2319   -7.5236    0.0000 C   0  0
   -7.5508   -6.0579    0.0000 C   0  0
   -6.4409   -5.0489    0.0000 C   0  0
   -5.0121   -5.5056    0.0000 C   0  0
   -3.9022   -4.4966    0.0000 C   0  0
   -8.3445   -8.5309    0.0000 C   0  0
   -8.0282   -9.9971    0.0000 O   0  0
   -9.7726   -8.0721    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 15 17  1  0
 17  9  1  0
 13 18  1  0
 18  9  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22749

> <plate>
PLATE 003

> <well>
C2

> <supplier_cmpd_name>
Adapalene

> <ctcr_id>
42

> <supplier_cmpd_id>
T1093

> <smiles>
COc1ccc(cc1C23CC4CC(CC(C4)C2)C3)c5ccc6cc(ccc6c5)C(O)=O

> <pd_targets>
{RARB,RARG,RORC,LMNA,RARA,GROES,GROL,HSPD1,HSPE1,TDP1,BLM,GLRA1,RXRB,RXRG,RXRA,JUN,TLR2,GOT1}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein","Unclassified protein","Other cytosolic protein",Enzyme,"Ion channel","Membrane receptor","Nuclear receptor",Hydrolase,"Ligand-gated ion channel","Toll-
like and Il-1 receptors",Transferase,"Nuclear hormone receptor subfamily 1","Glycine receptor","Nuclear hormone receptor subfamily 2","Nuclear hormone receptor subfamily 1 group B","Nuclear hormone re
ceptor subfamily 1 group F","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Nuclear horm
one receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B
 member 3","Nuclear hormone receptor subfamily 2 group B member 1"}

> <pathway_chembl>
{Receptors,"Ion channels","Nuclear hormone receptors","Ligand-gated ion channels","Catalytic receptors","1B. Retinoic acid receptors","1F. Retinoic acid-related orphans","Glycine receptors","2B. Retin
oid X receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Metabolism of proteins","DNA Repair","Neuronal System",Metabolism,"Immune System","RNA Polymerase II Transcription",Mitotic,"Post-translational protein
 modification","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","Metabolism of amino acids and derivatives","Generic Transcription
 Pathway","M Phase",SUMOylation,"Nonhomologous End-Joining (NHEJ)","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","Nuclear Receptor transcription pathway","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Bile acid and bile salt metabolism","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 2 (TLR2) Cascade","Methio
nine salvage pathway","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Synthesis of bile a
cids and bile salts","MyD88 cascade initiated on plasma membrane","Toll Like Receptor TLR6:TLR2 Cascade","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Synthesis of b
ile acids and bile salts via 27-hydroxycholesterol","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase
 of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{RARA,RARB,RARG,RXRA,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{106685-40-9,106685409,Differin,"6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid","6(3(Adamantan1yl)4methoxyphenyl)2naphthoic acid",Adapaleno,Adapalenum,"Adapalenum (INN-Latin)","Adapalenum (I
NNLatin)","Adapaleno (INN-Spanish)","Adapaleno (INNSpanish)",CD-271,CD271,"CD 271","6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid","6(3(1Adamantyl)4methoxyphenyl)2naphthoic acid",6-(3-(1-adaman
ty,6(3(1adamanty,T1093,S1276,Adapalene}

> <pdid>
PD001297

> <targets>
{Others,Apoptosis,Autophagy,RAR/RXR}

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

> <pubchem_cids>
{60164}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 N   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  3  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10  2  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22750

> <plate>
PLATE 003

> <well>
C3

> <supplier_cmpd_name>
Milrinone

> <ctcr_id>
6778

> <supplier_cmpd_id>
T1096

> <smiles>
CC1=C(C=C(C#N)C(=O)N1)c2ccncc2

> <pd_targets>
{PDE3A,PDE3B,PDE4A,PDE5A,TSHR,PDE4B,PDE4C,PDE4D,AMPC,PDE2A,PTGS1,KDM4E,LMNA,BLM,HPGD,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Other nuclear protein",Phosphodiesterase,"Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,Eraser,"Phosphodiesterase 3","Phosphodiester
ase 4","Phosphodiesterase 5","Peptide receptor (family A GPCR)","Phosphodiesterase 2","Lysine demethylase","Small molecule receptor (family A GPCR)","Phosphodiesterase 3A","Phosphodiesterase 4A","Phos
phodiesterase 5A","Glycohormone receptor","Phosphodiesterase 3B","Phosphodiesterase 2A","Jumonji domain-containing","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cyclic nucleotide turnover/signalling","G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Glycop
rotein hormone receptors",Cyclooxygenase,"1.14.11.- Histone demethylases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Hemostasis,Disease,"Signal Transduction",Metabolism,"Cell Cycle","DNA Repair","Platelet homeostasis","Infectious disease","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Metabolism of l
ipids",Mitotic,"DNA Double-Strand Break Repair","Nitric oxide stimulates guanylate cyclase","Leishmania infection","Signaling by Insulin receptor","GPCR downstream signalling","Fatty acid metabolism",
"M Phase","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","cGMP effects","Leishmania parasite growth and survival","Insulin receptor signal
ling cascade","G alpha (s) signalling events","Arachidonic acid metabolism","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Stran
d Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","IRS-mediated signalling","Synthesis o
f Prostaglandins (PG) and Thromboxanes (TX)","Opioid Signalling","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","
ADORA2B mediated anti-inflammatory cytokines production","PI3K Cascade","DARPP-32 events","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine rece
ptors","PKB-mediated events","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","PDE3B signalling"}

> <broad_targets>
{PDE2A,PDE3A,PDE3B,PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{milrinone,78415-72-2,78415722,Primacor,Milrinona,Milrinonum,6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile,6methyl2oxo5pyridin4yl1Hpyridine3carbonitrile,"WIN 47203","2-methyl-6-oxo-1,6-dihy
dro-(3,4'-bipyridine)-5-carbonitrile","2methyl6oxo1,6dihydro(3,4'bipyridine)5carbonitrile",UNII-JU9YAX04C7,UNIIJU9YAX04C7,3-Cyano-6-methyl-5-(4-pyridyl)-2-pyridone,3Cyano6methyl5(4pyridyl)2pyridone,MF
CD0,T1096,SAM001246611,Prestw-1065,Milrinone,CPD000058475}

> <pdid>
PD000378

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4197}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    1.6391   -7.2459    0.0000 C   0  0
    1.1939   -5.8135    0.0000 C   0  0
    0.7485   -4.3803    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6873   -2.7330    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 C   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -2.5965    3.0004    0.0000 C   0  0
   -6.4916    3.7597    0.0000 N   0  0
   -6.4870    5.2597    0.0000 C   0  0
   -7.7931    3.0140    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  2  3
 19  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  8  1  0
 22 23  1  6
 20 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22751

> <plate>
PLATE 003

> <well>
C4

> <supplier_cmpd_name>
Mifepristone

> <ctcr_id>
2079

> <supplier_cmpd_id>
T1102

> <smiles>
CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C

> <pd_targets>
{NR3C1,PGR,AR,NR3C2,ABCB1A,ESR1,FTL,BLM,GMNN,LMNA,MAPK1,RORC,NPSR1,CYP3A4,CYP2C8,HTT,NFO,MAPK14,PMP22,ESR2,ALOX15,CYP2C9,NR1I2,MTOR,ADRA2B,ABCB11,OPRM1,OPRK1,FYN,SIGMAR1}

> <pathway_gtopdb>
{"Transcription factor",Transporter,"Other nuclear protein","Unclassified protein",Enzyme,"Membrane receptor","Nuclear receptor","Primary active transporter",Kinase,Protease,"Family A G protein-couple
d receptor","Cytochrome P450",Hydrolase,Oxidoreductase,"Nuclear hormone receptor subfamily 3","ATP-binding cassette","Protein Kinase","Nuclear hormone receptor subfamily 1","Cysteine protease","Peptid
e receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Nuclear hor
mone receptor subfamily 3 group A","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group I","Atypical protein kinase group","Monoamine receptor","TK protein kinase group","Nuclear hormone receptor subfamily 3 g
roup C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormon
e receptor subfamily 3 group A member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Neuropeptide receptor","Cytochrome P4
50 3A4","Cytochrome P450 2C8","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group I member 2","Atypical protein kinase PIKK family
","Adrenergic receptor","Opioid receptor","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein
 kinase SrcA"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Nuclear hormone receptors","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Ei
cosanoid turnover","Catalytic receptors","Sigma receptors","Steroid hormone receptors","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Neuropeptid
e S receptor","CYP3 family","CYP2 family: drug metabolising subset",Lipoxygenases,"1I. Vitamin D receptor-like receptors",Atypical,Adrenoceptors,"Opioid receptors","Receptor kinases","3C. 3-Ketosteroi
d receptors","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","TK: Tyrosine kinase","ERK subfamily","p38 subfa
mily","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","Vesicle-mediated transport","DNA Repair","Cell Cycle","Immune System",Disease,Metabolism,"Developmental Biology","Signal Transduction","RNA
 Polymerase II Transcription","Post-translational protein modification","Membrane Trafficking","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","Infectious disease","Metabolism of lipid
s","Biological oxidations","Nervous system development","Intracellular signaling by second messengers","Signaling by GPCR","Generic Transcription Pathway",SUMOylation,"trans-Golgi Network Vesicle Budd
ing","Homology Directed Repair","Mitotic G1 phase and G1/S transition","M Phase","Toll-like Receptor Cascades","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Phase
 I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","PIP3 activates AKT signaling","GPCR ligand binding","Metabolism of steroids","GPCR downstream sig
nalling","HIV Infection","SARS-CoV Infections","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","Transcriptional regulation by RUNX1","Go
lgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade
","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2
","Negative regulation of the PI3K/AKT network","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","G a
lpha (i) signalling events","Host Interactions of HIV factors","Potential therapeutics for SARS","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intrac
ellular receptors","RUNX2 regulates bone development","RUNX1 regulates estrogen receptor mediated transcription","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex
","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesi
s of maresins",Xenobiotics,"Regulation of MECP2 expression and activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Amine ligand-bind
ing receptors","Synthesis of bile acids and bile salts","Opioid Signalling","MECP2 regulates neuronal receptors and channels","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX2 reg
ulates osteoblast differentiation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Bi
osynthesis of maresin-like SPMs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation",Adrenoceptors,"Synthesis of bile acids and
 bile salts via 7alpha-hydroxycholesterol","G-protein activation","Nef and signal transduction","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) R
eformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{AR,NR1I2,NR3C1,PGR}

> <broad_moa>
{"glucocorticoid receptor antagonist","progesterone receptor antagonist"}

> <synonyms>
{C29H35NO2,SCHEMBL13840946,VKHAHZOOUSRJNA-YYTJNDDGSA-,VKHAHZOOUSRJNAYYTJNDDGSA,Pharmakon1600-01505615,Pharmakon160001505615,NSC759862,AKOS015960588,AC-6214,AC6214,CCG-213496,CCG213496,NSC-759862,AS-12
458,AS12458,M1732,AB01563324_01,AB0156332401,AB01563324-01,"AB01563324 01",SR-05000001761,SR05000001761,SR-05000001761-1,SR050000017611,T1102,1505615,Mifepristone,MIFEPRISTONE}

> <pdid>
PD000351

> <targets>
{}

> <classes>
{"progesterone antagonist","abortion inducer"}

> <pubchem_cids>
{18649237}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    5.7796   -5.7206    0.0000 O   0  0
    6.3873   -4.3492    0.0000 C   0  0
    7.8788   -4.1903    0.0000 O   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  2  0  0  0
   -2.7115    0.3949    0.0000 N   0  0
   -3.1750   -1.0317    0.0000 C   0  0
   -4.6016   -1.4952    0.0000 O   0  0
   -1.9615   -1.9133    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16  8  1  0
 16 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22752

> <plate>
PLATE 003

> <well>
C5

> <supplier_cmpd_name>
D-Biotin

> <ctcr_id>
670

> <supplier_cmpd_id>
T1116

> <smiles>
OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

> <pd_targets>
{LMNA,PKM,L3MBTL1,ABL1,RIN1,IDE,PCCB,HLCS,MCCC2,ACACB,MCCC1,PC,PCCA,ACACA}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator",Reader,Kinase,Ligase,"Methyl-lysine/arginine binding protein","Protein Kinase","MBT domain","TK protein kinase group","Tyrosine protein kinase Ab
l family"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases","Peptidases and proteinases","Carboxylases and decarboxylases","ME: Metallo (M) Peptidases",Carboxylases,"M16: Pitrilysin"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)","Metabolism of proteins",Disease,Mitotic,"Metabolism of carbohydrates","RNA Polymerase II Transcription","Post-translational protein modifica
tion","Diseases of metabolism","Metabolism of lipids","M Phase","Glucose metabolism","Generic Transcription Pathway",Deubiquitination,"Defects in vitamin and cofactor metabolism","Metabolism of steroi
ds","Mitotic Metaphase and Anaphase",Glycolysis,"Transcriptional Regulation by TP53","Ub-specific processing proteases","Defects in biotin (Btn) metabolism","Regulation of cholesterol biosynthesis by 
SREBP (SREBF)","Mitotic Anaphase","Regulation of TP53 Activity","Defective HLCS causes multiple carboxylase deficiency","Activation of gene expression by SREBF (SREBP)","Nuclear Envelope (NE) Reassemb
ly","Regulation of TP53 Activity through Methylation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACACA,ACACB,HLCS,MCCC1,MCCC2,PC,PCCA,PCCB,SLC5A6}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"(+)-cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid","(+)cisHexahydro2oxo1Hthieno(3,4)imidazole4valeric acid","(+) cis Hexahydro 2 oxo 1H thieno(3,4)imidazole 4 valeric acid",biotin,d-bio
tin,dbiotin,"d biotin",58-85-5,58855,"58 85 5",v,Prestw-418,Biotin}

> <pdid>
PD001108

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{171548}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 17  0  0  0  0            999 V2000
   16.7016   -0.7502    0.0000 H   0  3
   14.2016   -0.7502    0.0000 Cl  0  5
    7.8029   -2.9887    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.7009   -2.2315    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  3  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22753

> <plate>
PLATE 003

> <well>
C6

> <supplier_cmpd_name>
Clorgyline hydrochloride

> <ctcr_id>
3971

> <supplier_cmpd_id>
T1117

> <smiles>
[H+].[Cl-].CN(CCCOc1ccc(Cl)cc1Cl)CC#C

> <pd_targets>
{MAOB,MAOA,HTR2C,NPC1,THPO,CYP2D6,HIF1A,TSHR,CYP2C19,CYP2B1,CYP3A4,SIGMAR1,CHRM1,RAB9A,ALDH1A1,CYP1A2,RORC,LEF,HPGD,AMPC,FTL,MAPT,KMT2A,NFO,KDM4E,MAPK1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,"Unclassified protein","Transcription factor","Other cytosolic protein","Epigenetic regulator",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome 
P450",Hydrolase,"Nuclear receptor",Protease,Reader,Eraser,Kinase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cyt
ochrome P450 family 1","Nuclear hormone receptor subfamily 1","Metallo protease",Bromodomain,"Lysine demethylase","Protein Kinase","Monoamine receptor","Cytochrome P450 family 2D","Glycohormone recept
or","Cytochrome P450 family 2C","Cytochrome P450 family 2B","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Jumonji 
domain-containing","CMGC protein kinase group","Serotonin receptor","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 2B1","Cytochrome P450 3A4","Acetylcholine receptor","Cytochrome P450 1
A1","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Catecholamine turnover","G protein-coupled receptors","SLC superfamily of solute carriers","Cytochrome P450","Sigma receptors","Nuclear hormone
 receptors","Eicosanoid turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","5-Hydroxytryptamine receptors","SLC65 NPC-type cholesterol transporters","CYP2 family: drug metabolising subset"
,"Glycoprotein hormone receptors","CYP3 family","Acetylcholine receptors (muscarinic)","CYP1 family","1F. Retinoic acid-related orphans","Prostaglandin synthases","2.1.1.43 Histone methyltransferases 
(HMTs)","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Transport of small molecules",Hemostasis,"Cellular responses to external stimuli",Disease,"Gene expression (Transcription)","Vesicle-mediated transport","Neuronal Sy
stem","Immune System","Biological oxidations","Signaling by GPCR","Plasma lipoprotein assembly",remodeling,"and clearance","Platelet activation","signaling and aggregation","Cellular responses to stre
ss","Infectious disease","Metabolism of lipids","Signaling by Rho GTPases","RNA Polymerase II Transcription","Membrane Trafficking","Transmission across Chemical Synapses","Innate Immune System","Phas
e I - Functionalization of compounds","GPCR ligand binding","Plasma lipoprotein clearance","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Leishmania infection","Biosynthesis o
f specialized proresolving mediators (SPMs)","SARS-CoV Infections","Rho GTPase cycle","Generic Transcription Pathway","Uptake and actions of bacterial toxins","trans-Golgi Network Vesicle Budding","Ne
urotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Amine Oxidase reactions","Class A/1 (Rhodopsin-like receptors)","LDL clearance","Cytochrome P450 - arrange
d by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Potential therapeutics for
 SARS","RHOBTB GTPase Cycle","Ethanol oxidation","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and p
ostsynaptic events","Transcriptional regulation by RUNX1","Toll Like Receptor 5 (TLR5) Cascade","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Amine ligand-binding recepto
rs",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesi
s of D-series resolvins","Post NMDA receptor activation events","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","MyD88 cascade initiated on plasma membrane","Se
rotonin receptors","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydro
xylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAOA}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{AKOS026750027,"CLORGYLINE HYDROCHLORIDE",17780-75-5,17780755,"CLORGILINE HYDROCHLORIDE","Clorgyline HCl","N-Methyl-N-propargyl-3-(2,4-dichlorophenoxy)propylamine hydrochloride","NMethylNpropargyl3(2,
4dichlorophenoxy)propylamine hydrochloride",UNII-H38V165133,UNIIH38V165133,N-(3-(2,N(3(2,4-dichlorophenoxy)propyl)-N-methylp,4dichlorophenoxy)propyl)Nmethylp,T1117,Prestw-344,"Clorgyline hydrochloride
"}

> <pdid>
PD006555

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{92039988,28767}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 14  0  0  1  0            999 V2000
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.8187   -1.9424    0.0000 C   0  0
    3.8794   -1.4442    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  1  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13  5  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22754

> <plate>
PLATE 003

> <well>
C7

> <supplier_cmpd_name>
Rasagiline

> <ctcr_id>
11004

> <supplier_cmpd_id>
T1119

> <smiles>
C(C#C)N[C@H]1c2ccccc2CC1

> <pd_targets>
{MAOB,MAOA,ACHE,BCHE,BCL2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Ion channel",Hydrolase,"Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover","Other protein targets","Acetylcholine turnover","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Immune System","Met
abolism of lipids","Innate Immune System","Phospholipid metabolism","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Glycerophospholipid biosynthesis",In
flammasomes,"Synthesis of PC","The NLRP1 inflammasome"}

> <broad_targets>
{BCL2,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{rasagiline,136236-51-6,136236516,"(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine","(R)N(2Propynyl)2,3dihydroinden1amine",Azilect,(R)-N-2-Propynyl-1-indanamine,(R)N2Propynyl1indanamine,"(R)-2,3-dihydro-N
-2-propynyl-1H-inden-1-amine","(R)2,3dihydroN2propynyl1Hinden1amine","1-Indanamine, N-2-propynyl-, (R)-","1Indanamine, N2propynyl, (R)",(1R)-N-(prop-2-yn-1-yl)-2,(1R)N(prop2yn1yl)2,3-dihydro-1H-inden-
1-amine,3dihydro1Hinden1amine,T1119,Rasagiline}

> <pdid>
PD006676

> <targets>
{Bcl-2,MAO-A,MAO-B}

> <classes>
{Apoptosis,Metabolism}

> <pubchem_cids>
{3052776}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
   -1.2144  -10.6204    0.0000 C   0  0
   -0.2327   -9.4862    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -2.1965   -7.7844    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -1.1616   -2.6175    0.0000 O   0  0
   -2.1799   -3.7201    0.0000 C   0  0
   -1.7340   -5.1523    0.0000 O   0  0
   -3.6441   -3.3904    0.0000 C   0  0
   -4.6618   -4.4923    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  6
 28 30  1  0
 30 19  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35  9  1  0
 35 18  1  0
 35 36  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22755

> <plate>
PLATE 003

> <well>
C8

> <supplier_cmpd_name>
Beclomethasone dipropionate

> <ctcr_id>
1210

> <supplier_cmpd_id>
T1127

> <smiles>
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C

> <pd_targets>
{CYP3A4,FTL,AMPC,ADGRG3,TIM23,NR3C1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Cytochrome P450",Protease,Hydrolase,"Family B G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 3","Cyst
eine protease","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3A","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 3 group C member 1","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP3 family","Adhesion Class GPCRs","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Immune System","Gene expression (Transcription)","Metabolism of lipids","Membrane Trafficking","Innate Immune System","RNA Polymerase II Transcription","Biosy
nthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Neutrophil degranulation","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Golgi Associa
ted Vesicle Biogenesis","FOXO-mediated transcription","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Biosynthesis of maresin-like SPMs","N
euronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor act
ivation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"Betamethasone 17,21-dipropionate","Betamethasone 17,21dipropionate","BETAMETHASONE DIPROPIONATE",5593-20-4,5593204,Spectrum_001670,Spectrum001670,Spectrum-001670,"Spectrum 001670",SpecPlus_000652,Sp
ecPlus000652,SpecPlus-000652,"SpecPlus 000652",Spectrum2_000406,Spectrum2000406,Spectrum2-000406,"Spectrum2 000406",Spectrum3_000734,Spectrum3000734,Spectrum3-000734,"Spectrum3 000734",Spectrum4_00121
4,Spectrum4001214,Spectrum4-001214,"Spectrum4 001214",Spectrum5_000652,Spectrum5000652,Spectrum5-000652,"Spectrum5 000652",BSPBio_002288,BSPBio002288,BSPBio-002288,"BSPBio 002288",KBioGR_001648,KBioGR
001648,KBioGR-001648,"KBioGR 001648",KBioSS_002150,KBioSS002150,KBioSS-002150,"KBioSS 002150",DivK1c_006,DivK1c006,DivK1c-006,"DivK1c 006",T1559,T1127,1503210,"Betamethasone dipropionate","Beclomethas
one dipropionate","BETAMETHASONE 17,21-DIPROPIONATE"}

> <pdid>
PD001048

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{6708733}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -1.2925    3.7494    0.0000 C   0  0
    0.0041    2.9953    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -5.1937    3.0092    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1886    6.0123    0.0000 C   0  0
   -5.1848    7.5131    0.0000 C   0  0
   -6.4822    8.2677    0.0000 O   0  0
   -6.4784    9.7685    0.0000 P   0  0
   -6.4739   11.2685    0.0000 O   0  0
   -5.1772   10.5148    0.0000 O   0  0
   -7.7750   10.5226    0.0000 O   0  0
   -2.5909    6.0072    0.0000 S   0  0
   -2.5887    7.5080    0.0000 C   0  0
   -3.8869    8.2595    0.0000 O   0  0
   -1.2884    8.2574    0.0000 C   0  0
   -1.2841    9.7574    0.0000 C   0  0
    0.0171   10.5038    0.0000 C   0  0
    1.3140    9.7501    0.0000 C   0  0
    1.3098    8.2501    0.0000 C   0  0
    0.0086    7.5038    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  5 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22756

> <plate>
PLATE 003

> <well>
C9

> <supplier_cmpd_name>
Benfotiamine

> <ctcr_id>
4933

> <supplier_cmpd_id>
T1129

> <smiles>
Cc1ncc(CN(C=O)C(/C)=C(/CCO[P](O)(O)=O)SC(=O)c2ccccc2)c(N)n1

> <pd_targets>
{CYP3A4,LMNA}

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

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

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Biosy
nthesis of maresins","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AGER}

> <broad_moa>
{antioxidant}

> <synonyms>
{benfotiamine,Benphothiamine,"Benzoylthiamine monophosphate",22457-89-2,22457892,"S-Benzoylthiamine monophosphate","SBenzoylthiamine monophosphate","S-Benzoylthiamine O-monophosphate","SBenzoylthiamin
e Omonophosphate","Benzoylthiamine O-monophosphate","Benzoylthiamine Omonophosphate",Benfotamine,Benfotiamina,Benfotiaminum,"22457-89-2 (free acid)","22457892 (free acid)",S-B,SB,Prestw-654,Benfotiami
ne}

> <pdid>
PD001075

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3032771}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    6.3978    0.1642    0.0000 Na  0  3
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6930   -5.6204    0.0000 N   0  0
   -7.1576   -5.2926    0.0000 C   0  0
   -8.1745   -6.3964    0.0000 C   0  0
   -9.6390   -6.0685    0.0000 S   0  0
  -10.0867   -4.6369    0.0000 O   0  5
  -10.6554   -7.1717    0.0000 O   0  0
  -11.1027   -5.7402    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  3 15  1  0
 15 16  1  6
 16 17  1  0
 18 17  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  1
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 23  1  0
 29 30  1  6
 29 31  1  0
 31 19  1  0
 31 32  1  6
 32 33  1  0
 33 34  1  1
 33 35  1  0
 35 15  1  0
 35 18  1  0
 35 36  1  6
M  CHG  2   1   1  12  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22757

> <plate>
PLATE 003

> <well>
C10

> <supplier_cmpd_name>
Taurocholic acid sodium salt hydrate

> <ctcr_id>
11008

> <supplier_cmpd_id>
T1138

> <smiles>
[Na+].C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium taurocholate","Taurocholate sodium",145-42-6,145426,"Monosodium taurocholate","Taurocholate sodium salt",UNII-M6N3TH81NO,UNIIM6N3TH81NO,"Monosodium N-choloyltaurinate","Monosodium Ncholoyltau
rinate","Taurocholic acid sodium salt",M6N3TH81NO,"145-42-6 (Sodium)","145426 (Sodium)",CHEBI:36276,Sodi,T1138,TWA2417,"Taurocholic acid sodium salt hydrate","Sodium taurocholate hydrate"}

> <pdid>
PD017989

> <targets>
{Gastrotropin,"Bile salt-activated lipase"}

> <classes>
{"Membrane transporter/Ion channel",Others}

> <pubchem_cids>
{23666345}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22758

> <plate>
PLATE 003

> <well>
C11

> <supplier_cmpd_name>
Fenofibrate

> <ctcr_id>
979

> <supplier_cmpd_id>
T1149

> <smiles>
CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2

> <pd_targets>
{FABP1,LMNA,TSHR,MAPK1,CYP2C9,NFO,KMT2A,MEN1,BLM,CYP3A4,PPARA,PPARG,FTL,CYP2C19,ABCB11,FABP2,TDP1,FFP,MAPT,CHRM1,ATM,PMP22,RORC,HPGD,USP2,NPSR1,CYP1A2,ADRB3,MTOR,HTR2C,SLC6A3,HTR2A,ADORA3,SLC6A2,DRD3,
ACHE,MMP25,NR1I2}

> <pathway_gtopdb>
{"Auxiliary transport protein",Enzyme,"Other nuclear protein","Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein",Transporter,"Other cytosolic protein","Fatty acid
 binding protein family",Protease,"Family A G protein-coupled receptor",Kinase,"Cytochrome P450",Hydrolase,Reader,"Nuclear receptor","Primary active transporter",Transferase,"Electrochemical transport
er","Cysteine protease","Peptide receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","ATP-binding casset
te","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","SLC superfamily of solute carriers","Metallo protease","Cysteine protease CA clan","Glycohormone receptor","CMGC protein kinas
e group","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C","ABCB subfamily","Monoamine receptor","Atypical protein kinase group","Nuclear hormone r
eceptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Metallo protea
se MAM clan","Nuclear hormone receptor subfamily 1 group I","Cysteine protease C1A family","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfa
mily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 2C19","Acetylcholine receptor","Atypical protein kinase PIKK family","Nuclear hormone receptor subfami
ly 1 group F member 3","Cysteine protease C19 family","Neuropeptide receptor","Cytochrome P450 1A1","Adrenergic receptor","Serotonin receptor","Adenosine receptor","Dopamine receptor","Metallo proteas
e M10A subfamily","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Fatty acid-binding proteins","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","ATP-binding ca
ssette transporter family","Eicosanoid turnover","Peptidases and proteinases","SLC superfamily of solute carriers","Acetylcholine turnover","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK
,GSK3,"CLK families","CYP2 family: drug metabolising subset","CYP3 family","1C. Peroxisome proliferator-activated receptors","ABCB subfamily","Acetylcholine receptors (muscarinic)",Atypical,"1F. Retin
oic acid-related orphans","Prostaglandin synthases","CA: Cysteine (C) Peptidases","Neuropeptide S receptor","CYP1 family",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transport
er family","Adenosine receptors","Dopamine receptors","MA: Metallo (M) Peptidases","1I. Vitamin D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' k
inase-related kinases (PIKK) family","C19: Ubiquitin-specific protease","Monoamine transporter subfamily","M10: Matrix metallopeptidase","ERK subfamily","Other PIKK family kinases","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","DNA Repair","Gene expression (Transcription)","Vesicle-mediated transport","Neuronal System","Signal Transduction","Developmental Biology","Extracellu
lar matrix organization","Metabolism of proteins","Metabolism of lipids",Mitotic,"Infectious disease","Innate Immune System","Biological oxidations","DNA Double-Strand Break Repair","RNA Polymerase II
 Transcription","Membrane Trafficking","Transmission across Chemical Synapses","Signaling by GPCR","Cell Cycle Checkpoints","Nervous system development","Disorders of transmembrane transporters","Degr
adation of the extracellular matrix","Post-translational protein modification","Regulation of lipid metabolism by PPARalpha","M Phase","Leishmania infection","Toll-like Receptor Cascades","Phase I - F
unctionalization of compounds","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Generic Transcription Pathway","trans-Golgi Network Vesi
cle Budding","Triglyceride metabolism","Nonhomologous End-Joining (NHEJ)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","G1/S DNA Damage Checkpoints","EGR2 an
d SOX10-mediated initiation of Schwann cell myelination","SLC transporter disorders","Phospholipid metabolism","Activation of Matrix Metalloproteinases",SUMOylation,"PPARA activates gene expression","
Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HR
R) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Golgi Associated Vesicle Biogen
esis","Bile acid and bile salt metabolism","Triglyceride catabolism","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkp
oint","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)
","Glycerophospholipid biosynthesis","SUMO E3 ligases SUMOylate target proteins","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on pla
sma membrane",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Activation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Synthesis of
 bile acids and bile salts","Post NMDA receptor activation events","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","RUNX3 Regulates Immune Response and Cell Migration","Biosynt
hesis of D-series resolvins","Regulation of TP53 Activity","Nucleotide-like (purinergic) receptors","Synthesis of PC","SUMOylation of intracellular receptors","Nuclear Envelope (NE) Reassembly","ADORA
2B mediated anti-inflammatory cytokines production","MAP kinase activation","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Synthesis of bile acids
 and bile salts via 7alpha-hydroxycholesterol","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Stabilization of p53","Regulation of TP53 Expression and Degradation","Ar
omatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Adenosine P1 receptors","Dopamine receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuc
lear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targ
ets","ERKs are inactivated"}

> <broad_targets>
{MMP25,PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{fenofibrate,49562-28-9,49562289,Procetofen,Lipantil,Tricor,Lipanthyl,Fenobrate,Lipidil,Secalip,Antara,Finofibrate,Lipoclar,Lipofene,Proctofene,Triglide,Fenogal,Lipirex,Sedufen,Elasterin,Fenoglide,Fen
otard,Protolipan,Ankebin,Lipidex,Lipifen,Lipofen,Lip,T1149,SAM002264613,1501010,Prestw-275,Fenofibrate,CPD000058299,FENOFIBRATE}

> <pdid>
PD001506

> <targets>
{}

> <classes>
{antihyperlipidemic}

> <pubchem_cids>
{3339}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 58 60  0  0  1  0            999 V2000
    3.8722  -11.2500    0.0000 C   0  0
    5.1745  -10.5056    0.0000 C   0  0
    5.1818   -9.0048    0.0000 C   0  0  1  0  0  0
    3.8849   -8.2511    0.0000 O   0  0
    3.8897   -6.7502    0.0000 C   0  0
    2.5928   -5.9965    0.0000 O   0  0
    5.1913   -6.0031    0.0000 C   0  0  2  0  0  0
    6.4882   -6.7568    0.0000 C   0  0
    5.1961   -4.5023    0.0000 C   0  0  1  0  0  0
    4.2323   -3.3518    0.0000 O   0  0
    2.7539   -3.6103    0.0000 C   0  0  1  0  0  0
    2.2359   -5.0181    0.0000 C   0  0
    0.7578   -5.2734    0.0000 C   0  0  1  0  0  0
   -0.7261   -5.4925    0.0000 C   0  0
    1.7332   -6.3871    0.0000 O   0  0
    1.2858   -7.8189    0.0000 C   0  0
   -0.2024   -4.1210    0.0000 C   0  0  1  0  0  0
   -1.6805   -4.3764    0.0000 O   0  0
    0.3155   -2.7133    0.0000 C   0  0  2  0  0  0
   -0.6447   -1.5609    0.0000 C   0  0
    1.7936   -2.4579    0.0000 O   0  0
    6.4977   -3.7551    0.0000 C   0  0  2  0  0  0
    7.7946   -4.5088    0.0000 C   0  0
    6.5025   -2.2543    0.0000 C   0  0  1  0  0  0
    5.2033   -1.5029    0.0000 O   0  0
    5.2036   -0.0021    0.0000 C   0  0  2  0  0  0
    6.5043    0.7452    0.0000 O   0  0
    6.5075    2.2452    0.0000 C   0  0  2  0  0  0
    7.8082    2.9923    0.0000 C   0  0
    5.2102    2.9980    0.0000 C   0  0
    3.9095    2.2509    0.0000 C   0  0  1  0  0  0
    3.9062    0.7509    0.0000 C   0  0  1  0  0  0
    2.6055    0.0038    0.0000 O   0  0
    2.6098    3.0015    0.0000 N   0  0
    1.3102    2.2525    0.0000 C   0  0
    2.6105    4.5015    0.0000 C   0  0
    7.8041   -1.5072    0.0000 C   0  0  2  0  0  0
    9.1224   -0.7916    0.0000 C   0  0
    6.4898   -0.7844    0.0000 O   0  0
    9.1010   -2.2609    0.0000 C   0  0
    9.0963   -3.7617    0.0000 C   0  0  1  0  0  0
   10.3932   -4.5154    0.0000 C   0  0
    7.7946   -4.5088    0.0000 C   0  0
    6.4955   -3.7574    0.0000 N   0  0
    7.4604   -2.6079    0.0000 O   0  0
    8.9385   -2.8678    0.0000 C   0  0
   10.4166   -2.6074    0.0000 O   0  0
   11.3818   -3.7566    0.0000 C   0  0
   12.8599   -3.4962    0.0000 C   0  0
   13.8251   -4.6455    0.0000 O   0  0
   15.3024   -4.3853    0.0000 C   0  0
    7.7899   -6.0097    0.0000 C   0  0  2  0  0  0
    9.0868   -6.7634    0.0000 C   0  0
    6.4882   -6.7568    0.0000 C   0  0  1  0  0  0
    5.1913   -6.0031    0.0000 O   0  0
    6.4835   -8.2576    0.0000 C   0  0  1  0  0  0
    6.4437   -9.7571    0.0000 C   0  0
    7.7667   -7.4809    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  1
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 11  1  0
  9 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  6
 31 34  1  1
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  1
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 43 52  1  0
 52 53  1  6
 52 54  1  0
 54 55  1  6
 54 56  1  0
 56  3  1  0
 56 57  1  1
 56 58  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22759

> <plate>
PLATE 003

> <well>
D2

> <supplier_cmpd_name>
Roxithromycin

> <ctcr_id>
2115

> <supplier_cmpd_id>
T1151

> <smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

> <pd_targets>
{MLNR,ADRA1B,RPLJ}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Monoamine receptor","M
otilin receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Motilin receptor",Adrenoceptors}

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

> <broad_targets>
{MLNR}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{RESTW85,roxithromycin,Rulide,Roxithromycine,Roxithromycinum,Roxitromicina,80214-83-1,80214831,"RU 965","RU 28965",UNII-21KOF230FA,UNII21KOF230FA,RU-965,RU965,Rulid,CHEBI:48935,21KOF230FA,RU-28965,RU2
8965,9-(O-((2-Methoxyethoxy)methyl)oxime)erythromycin,9(O((2Methoxyethoxy)methyl)oxime)erythromycin,"(9E)-erythromycin 9-(O-((2-methoxyet","(9E)erythromycin 9(O((2methoxyet",1503276,Prestw-854,ROXITHR
OMYCIN,Roxithromycin}

> <pdid>
PD001009

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6915744}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 N   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 N   0  0
   -2.6108    5.9949    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22760

> <plate>
PLATE 003

> <well>
D3

> <supplier_cmpd_name>
Trimethoprim

> <ctcr_id>
2280

> <supplier_cmpd_id>
T1153

> <smiles>
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

> <pd_targets>
{DHFR,BLM,KMT2A,MEN1,FOLA,DFRA17,NFKB1,DFR1,SLC22A1,LEF,DFRA,HSD17B10,CYP3A4,DHFRI,TSHR,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein",Transporter,"Membrane receptor",Oxidoreductase,Reader,"Electrochemical transporter",Protease,"Cytochrome P450","Family A G protein-coupled rece
ptor",Bromodomain,"SLC superfamily of solute carriers","Metallo protease","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC22 family of organ
ic cation and anion transporters","Metallo protease MAE clan","Cytochrome P450 family 3A","Glycohormone receptor","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Acetylcholin
e receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","SLC22 family of organic cation and anion transporters","
CYP3 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Immune System","Transport of small molecules",Disease,Metabolism,"Signal Transduction",Mitotic,"DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","SLC-m
ediated transmembrane transport","Infectious disease","Metabolism of amino acids and derivatives","Metabolism of lipids","Signaling by GPCR","Mitotic G1 phase and G1/S transition","Homology Directed R
epair","Signaling by Interleukins","Transport of bile salts and organic acids","metal ions and amine compounds","Uptake and actions of bacterial toxins","Branched-chain amino acid catabolism","Biosynt
hesis of specialized proresolving mediators (SPMs)","Leishmania infection","GPCR ligand binding","G1/S Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interl
eukin-1 family signaling","Organic cation/anion/zwitterion transport","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Class A/1 (R
hodopsin-like receptors)","G1/S-Specific Transcription","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Organic cation transport","Biosynthesis of maresins","Anti-inflammatory 
response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-li
ke SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{DHFR,TYMS}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{trimethoprim,738-70-5,738705,Proloprim,Trimpex,Trimetoprim,Bactramin,Monotrim,Monotrimin,Trimopan,"2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine","2,4Diamino5(3,4,5trimethoxybenzyl)pyrimidine",Mon
oprim,Syraprim,Trimanyl,Wellcoprim,Triprim,Uretrim,5-(3,5(3,4,5-trimethoxybenzyl)pyrimidine-2,5trimethoxybenzyl)pyrimidine2,4-diam,4diam,T1153,SAM002264649,1500595,Prestw-208,Trimethoprim,CPD000035999
,TRIMETHOPRIM}

> <pdid>
PD002101

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5578}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.9105   -6.2349    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 O   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22761

> <plate>
PLATE 003

> <well>
D4

> <supplier_cmpd_name>
Leflunomide

> <ctcr_id>
4780

> <supplier_cmpd_id>
T1159

> <smiles>
Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F

> <pd_targets>
{DHODH,SMN1,BLM,CYP3A4,GMNN,CYP2C19,NPC1,CYP2C9,THPO,LMNA,RAB9A,THRB,TP53,PYK,PMP22,CHRM1,HTT,CYP1A2,RORC,NPSR1,SLC6A2,SLC6A3,MAOA,AHR,PTK2B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Transporter,"Other nuclear protein","Transcription factor","Membrane receptor",Oxidoreductase,Reader,"Cytochrome P450",Hydrolase,"Nuclear receptor
",Transferase,"Family A G protein-coupled receptor","Electrochemical transporter",Kinase,"Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear hormone
 receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Protein Kinase","Tudor domain","Cyt
ochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group A","Monoamine receptor","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Shor
t peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","TK protein kinase group","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor s
ubfamily 1 group A member 2","Acetylcholine receptor","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Tyrosine protein kinase Fak family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","1.-.-.- Oxidoreductases","Cytochrome P450","SLC superfamily of solute carriers","Nuclear hormone receptors","G protein-coupled receptors","Cate
cholamine turnover","Aryl hydrocarbon receptor","Catalytic receptors","CYP3 family","CYP2 family: drug metabolising subset","SLC65 NPC-type cholesterol transporters","1A. Thyroid hormone receptors","A
cetylcholine receptors (muscarinic)","CYP1 family","1F. Retinoic acid-related orphans","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","Receptor kinases","Monoamine transporter su
bfamily","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Fak family"}

> <pathway_reactome>
{Metabolism,"Metabolism of RNA","DNA Repair","Cell Cycle","Transport of small molecules",Hemostasis,"Signal Transduction","Metabolism of proteins","Developmental Biology","Gene expression (Transcripti
on)",Disease,"Immune System","Metabolism of nucleotides","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Metabolism of lipids",Mitotic,"Biological oxidations","Plasma lipoprotein asse
mbly",remodeling,"and clearance","Platelet activation","signaling and aggregation","Signaling by Rho GTPases","Post-translational protein modification","Cell Cycle Checkpoints","Nervous system develop
ment","Signaling by GPCR","RNA Polymerase II Transcription","Infectious disease","Disorders of transmembrane transporters","Cytokine Signaling in Immune system","Nucleobase biosynthesis","snRNP Assemb
ly","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","Plasma lipoprotein clearan
ce","Platelet Aggregation (Plug Formation)","M Phase","Rho GTPase cycle",SUMOylation,"G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding
","Generic Transcription Pathway","Leishmania infection","SLC transporter disorders","Signaling by Interleukins","Pyrimidine biosynthesis","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Biosynthesis of DHA-derived SPMs","G1/S Transition","Cytochrome P450 - arranged by substrate type","LDL clearance","Mitotic Metaphase and Anaphase","RHOBTB GTPase Cycle","SUMO E3 lig
ases SUMOylate target proteins","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Leishmani
a parasite growth and survival","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Amine Oxidase reactions","Interleukin-2 family
 signaling","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Activation of the pre-replicative complex",Xenobiotics,"Mitotic Anaphase","RHOBTB3 ATPase cycle","SUMOylation of in
tracellular receptors","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Anti-
inflammatory response favouring Leishmania parasite infection","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","Interleukin-2 signaling","Homologous DNA
 Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Muscarinic acetylcholine receptors","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelo
pe (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{AHR,DHODH,PTK2B}

> <broad_moa>
{"dihydroorotate dehydrogenase inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{75706-12-6,75706126,Arava,lefunamide,Leflunomida,Leflunomidum,"5-methyl-N-(4-(trifluoromethyl)phenyl)-1,2-oxazole-4-carboxamide","5methylN(4(trifluoromethyl)phenyl)1,2oxazole4carboxamide","HWA 486","
Leflunomidum (INN-Latin)","Leflunomidum (INNLatin)",HWA-486,HWA486,5-methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide,5methylN(4(trifluoromethyl)phenyl)isoxazole4carboxamide,SU10,T1159,1503
927,Prestw-772,Leflunomide,LEFLUNOMIDE}

> <pdid>
PD000803

> <targets>
{Dihydroorotate Dehydrogenase}

> <classes>
{antineoplastic,PDGF receptor blocker,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3899}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   7   1   8  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22762

> <plate>
PLATE 003

> <well>
D5

> <supplier_cmpd_name>
Acipimox

> <ctcr_id>
4169

> <supplier_cmpd_id>
T1162

> <smiles>
Cc1cnc(c[n+]1[O-])C(O)=O

> <pd_targets>
{HCAR2}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors"}

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

> <broad_targets>
{HCAR2}

> <broad_moa>
{"cholesterol inhibitor"}

> <synonyms>
{SR-05000001505-2,SR050000015052,W-105921,W105921,ACIPIMOX,51037-30-0,51037300,"5-Carboxy-2-methylpyrazine 1-oxide","5Carboxy2methylpyrazine 1oxide",Olbemox,Olbetam,"5-methylpyrazine-2-carboxylic acid
 4-oxide","5methylpyrazine2carboxylic acid 4oxide","5-Methylpyrazinecarboxylic acid 4-oxide","5Methylpyrazinecarboxylic acid 4oxide","2-CARBOXY-5-METHYLPYRAZINE 4-OXIDE","2CARBOXY5METHYLPYRAZINE 4OXID
E",K-9321,K9321,5-methyl-4-oxid,5methyl4oxid,T1162,Prestw-1127,Acipimox}

> <pdid>
PD000727

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5310993}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -7.2226   -5.0795    0.0000 C   0  0
   -6.1714   -4.0094    0.0000 C   0  0
   -4.7181   -4.3840    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
 24 13  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 12  1  0
 29 30  1  0
  8 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22763

> <plate>
PLATE 003

> <well>
D6

> <supplier_cmpd_name>
Betamethasone 17-valerate

> <ctcr_id>
2755

> <supplier_cmpd_id>
T1163

> <smiles>
CCCCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C)C(=O)CO

> <pd_targets>
{NR3C1,RORC,FTL}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Unclassified p
rotein",Enzyme,Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 grou
p F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Vesicle-mediated transport","Membrane Trafficking","trans-Golgi Network Vesicle Budding","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","RUNX3 Regulates Immun
e Response and Cell Migration"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"Betamethasone 17-valerate","Betamethasone 17valerate",2152-44-5,2152445,Betamethasone-17-valerate,Betamethasone17valerate,SCHEMBL221479,".beta.-Methasone 17-valerate",".beta.Methasone 17valerate","B
etamethasone Valerate Impurity C",STL451052,AKOS037482517,MCULE-1450194230,MCULE1450194230,LS-15203,LS15203,FT-0603592,FT0603592,T1163,S1690,"Betamethasone Valerate"}

> <pdid>
PD002454

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{578771}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -2.1567   -3.7722    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2237   -5.5078    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.8825   -5.9148    0.0000 Cl  0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    6.8188   -0.8287    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  4  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22764

> <plate>
PLATE 003

> <well>
D7

> <supplier_cmpd_name>
Lonidamine

> <ctcr_id>
2802

> <supplier_cmpd_id>
T0239

> <smiles>
OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c3ccccc13

> <pd_targets>
{TSHR,PMP22,AMPC,CYP3A4,CYP2C9,HIF1A,NPSR1,RORC,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Transcription factor","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Nuclear receptor","Peptide receptor (family A GPCR)","Cytoc
hrome P450 family 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Short
 peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2C9","Neuropeptide receptor","Nuclear hormone recep
tor subfamily 1 group F member 3","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Glycoprotein hormone receptors","CYP3 family","CYP2 family: drug metabolising subset","Neuropeptide S re
ceptor","1F. Retinoic acid-related orphans","CYP1 family"}

> <pathway_reactome>
{Disease,"Developmental Biology",Metabolism,"Cellular responses to external stimuli","Gene expression (Transcription)","Infectious disease","Nervous system development","Metabolism of lipids","Biologi
cal oxidations","Cellular responses to stress","RNA Polymerase II Transcription","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized pr
oresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Generic Transcription Pathway","Leishmania parasite growth and survival","Biosynthesis of DHA-de
rived SPMs","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Anti-inflammatory response 
favouring Leishmania parasite infection","Biosynthesis of maresins",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","ADORA2B mediated anti-inflammatory cytokines production","Biosynth
esis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{GCK}

> <broad_moa>
{"glucokinase inhibitor"}

> <synonyms>
{50264-69-2,50264692,lonidamine,"1-(2,4-Dichlorobenzyl)-1H-indazole-3-carboxylic acid","1(2,4Dichlorobenzyl)1Hindazole3carboxylic acid","Diclondazolic acid",Doridamina,DICA,Lonidamina,Lonidaminum,Loni
damin,"AF 1890","1-((2,4-dichlorophenyl)methyl)-1H-indazole-3-carboxylic acid","1((2,4dichlorophenyl)methyl)1Hindazole3carboxylic acid",1-(2,1(2,4-Dichlorbenzyl)-i,4Dichlorbenzyl)i,T0239,S2610,Lonidam
ine}

> <pdid>
PD002694

> <targets>
{Others,Apoptosis,Hexokinase,Mitochondrial Metabolism}

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

> <pubchem_cids>
{39562}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  5
    1.6281   -2.2462    0.0000 N   0  3
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 N   0  0
   -1.3071    5.0236    0.0000 N   0  0
   -0.0936    5.8834    0.0000 C   0  0
   -0.5571    7.3100    0.0000 C   0  0
    0.3245    8.5236    0.0000 O   0  0
   -2.0571    7.3100    0.0000 N   0  0
   -2.5206    5.8834    0.0000 C   0  0
   -3.9444    5.4113    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22765

> <plate>
PLATE 003

> <well>
D8

> <supplier_cmpd_name>
Nitrofurantoin

> <ctcr_id>
1007

> <supplier_cmpd_id>
T1313

> <smiles>
[O-][N+](=O)c1oc(cc1)/C=N/N2CC(=O)NC2=O

> <pd_targets>
{KDM4E,TSHR,MAPT,CISD1,CASP7,TDP1,FFP,ALD,LEF,SKA,LMNA,CYP3A4,TGR,ABCC4,YDBK,NFSA,RPSJ}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Unclassified protein",Enzyme,"Other nuclear protein",Transporter,Eraser,"Family A G protein-coupled receptor",Protease,Hydrolase,
Transferase,Kinase,"Cytochrome P450","Primary active transporter","Lysine demethylase","Peptide receptor (family A GPCR)","Cysteine protease","Metallo protease","Cytochrome P450 family 3","ATP-binding
 cassette","Jumonji domain-containing","Glycohormone receptor","Cysteine protease CD clan","Metallo protease MAE clan","Cytochrome P450 family 3A","ABCC subfamily","Cysteine protease C14 family","Meta
llo protease M34 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","Peptidases and proteinases","Cytochrome P450","ATP-binding cassette transporter family","1.14.11.- Histone 
demethylases","Glycoprotein hormone receptors","CD: Cysteine (C) Peptidases","CYP3 family","ABCC subfamily","C14: Caspase"}

> <pathway_reactome>
{Disease,"Neuronal System","Programmed Cell Death","DNA Repair","Cell Cycle",Metabolism,Hemostasis,"Infectious disease","Transmission across Chemical Synapses",Apoptosis,"DNA Double-Strand Break Repai
r",Mitotic,"Metabolism of lipids","Platelet activation","signaling and aggregation","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Intrinsic Pathway for Apop
tosis","Nonhomologous End-Joining (NHEJ)","Uptake and actions of bacterial toxins","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+",
"Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Apoptotic factor-mediated response","Uptake and function of anthrax toxins","Mitotic Metaphase and Ana
phase","Biosynthesis of DHA-derived SPMs","Platelet degranulation","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Cytochrome c-mediated ap
optotic response","Mitotic Anaphase","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Activation of caspases through apop
tosome-mediated cleavage","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

> <synonyms>
{nitrofurantoin,67-20-9,67209,Furadantin,Macrodantin,5-Nitrofurantoin,5Nitrofurantoin,Furadonine,Furadantine,Furadantoin,Furadoine,Furadontin,Furantoin,Nifurantin,Nitrofuradantin,Nitrofurantoine,Berkf
urin,Chemiofuran,Furachel,Furadonin,Furatoin,Furobactina,Macrob,T1313,1500433,Prestw-168,Nitrofurantoin,NITROFURANTOIN}

> <pdid>
PD001838

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{6604200}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2088   -5.9860    0.0000 Cl  0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22766

> <plate>
PLATE 003

> <well>
D9

> <supplier_cmpd_name>
Triclosan

> <ctcr_id>
2380

> <supplier_cmpd_id>
T1314

> <smiles>
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl

> <pd_targets>
{ENR,HPGD,FABI,TTR,INHA,LMNA,MAPT,HSP90AA1,CBR1,FTL,HSPA5,NR1I3}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Other nuclear protein","Other cytosolic protein","Unclassified protein","Transcription factor",Oxidoreductase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuc
lear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group I member 3"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Eicosanoid turnover",Transthyretin,"Heat shock proteins","Nuclear hormone receptors","Prostaglandin synthases","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Cell Cycle","Neuronal System","Vesicle-mediated transport","Cellular responses to external stimuli","Gene expression (Transcription)","Metabolism of lipids","Signali
ng by GPCR",Mitotic,"Transmission across Chemical Synapses","Membrane Trafficking","Cellular responses to stress","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators 
(SPMs)","GPCR downstream signalling","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","Fatty acid metabolism","trans-Golgi Network Vesicle Budding",
"Cellular response to heat stress","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and
 postsynaptic events","G2/M Transition","Arachidonic acid metabolism","Golgi Associated Vesicle Biogenesis","Regulation of HSF1-mediated heat shock response","Nuclear Receptor transcription pathway","
Biosynthesis of D-series resolvins","Visual phototransduction","Mitotic Anaphase","Post NMDA receptor activation events","Centrosome maturation","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)
","The canonical retinoid cycle in rods (twilight vision)","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Loss of proteins required for interphase microtubule organizati
on from the centrosome","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{DNMT1}

> <broad_moa>
{"antibacterial agent"}

> <synonyms>
{triclosan,3380-34-5,3380345,"5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL","5CHLORO2(2,4DICHLOROPHENOXY)PHENOL","2,4,4'-Trichloro-2'-hydroxydiphenyl ether","2,4,4'Trichloro2'hydroxydiphenyl ether",Irgasan,
Cloxifenolum,Triclosanum,"Irgasan DP300","Phenol, 5-chloro-2-(2,4-dichlorophenoxy)-","Phenol, 5chloro2(2,4dichlorophenoxy)","CH 3565",5-Chloro-2-(2,5Chloro2(2,4-dichloro-phenoxy),4dichlorophenoxy),T13
14,SAM002554907,1505465,Prestw-1479,Triclosan,CPD000471847,TRICLOSAN}

> <pdid>
PD000390

> <targets>
{Antibiotic,Autophagy,Bacterial,Fungal}

> <classes>
{antiinfective,Anti-infection,Autophagy}

> <pubchem_cids>
{5564}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    5.1966    1.5103    0.0000 C   0  0
    5.1945    3.0103    0.0000 N   0  0
    3.8941    3.7597    0.0000 C   0  0
    2.5972    3.0060    0.0000 C   0  0
    2.6015    1.5060    0.0000 O   0  0
    1.2961    3.7523    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 N   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2089    5.9859    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 O   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -3.8861    0.7409    0.0000 O   0  0
   -3.8757   -0.7590    0.0000 C   0  0
   -5.1696   -1.5180    0.0000 C   0  0
   -6.4738   -0.7770    0.0000 C   0  0
   -6.4841    0.7230    0.0000 C   0  0
   -7.7884    1.4639    0.0000 N   0  0
   -2.5724   -1.5031    0.0000 C   0  0
   -1.2772   -0.7464    0.0000 C   0  0
   -2.5641   -3.0031    0.0000 N   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -2.5953    1.4949    0.0000 O   0  0
    1.2918    5.2523    0.0000 O   0  0
    2.5887    6.0060    0.0000 C   0  0
    3.8898    5.2597    0.0000 C   0  0
    5.1730    4.4829    0.0000 C   0  0
    3.8503    6.7592    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
 14 26  1  0
 26  8  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 30  3  1  0
 30 31  1  0
 30 32  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22767

> <plate>
PLATE 003

> <well>
D10

> <supplier_cmpd_name>
Gentamycin sulfate

> <ctcr_id>
11014

> <supplier_cmpd_id>
T1326

> <smiles>
CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CCC3N)C(C)N)C2O)OCC1(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{25876-11-3,25876113,CHEMBL117044,STL483172,FT-0668967,FT0668967,T1326,"Gentamycin sulfate"}

> <pdid>
PD013973

> <targets>
{"DNase I",DHFR,"16S ribosome","30S ribosome"}

> <classes>
{Metabolism,Microbiology&Virology}

> <pubchem_cids>
{588785}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
   11.3405   -5.2758    0.0000 C   0  0
    9.8788   -4.9390    0.0000 C   0  0
    8.8563   -6.0365    0.0000 C   0  0
    7.3946   -5.6997    0.0000 C   0  0
    6.9554   -4.2655    0.0000 C   0  0
    7.9779   -3.1680    0.0000 C   0  0
    9.4396   -3.5047    0.0000 C   0  0
    5.4929   -3.9285    0.0000 S   0  0
    4.4707   -5.0263    0.0000 O   0  0
    4.0310   -3.5924    0.0000 O   0  0
    5.0525   -2.4938    0.0000 N   0  0
    3.5900   -2.1568    0.0000 C   0  0
    2.5679   -3.2546    0.0000 O   0  0
    3.1497   -0.7220    0.0000 N   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22768

> <plate>
PLATE 003

> <well>
D11

> <supplier_cmpd_name>
Tolazamide

> <ctcr_id>
3027

> <supplier_cmpd_id>
T1333

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CCCCCC2

> <pd_targets>
{CHRM1,GLA,KDM4E,GAA,ALOX15,ALD,CYP3A4,MAPT,ALOX12,NFO,NS1,NFKB1,FFP,ALDH1A1,ABCC8,KCNJ11}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Other cytosolic protein","Unclassified protein","Ion channel","Family A G protein-coupled receptor",Hydrolase,Eraser,Oxidoreductase,"Cytochrome P450
",Transferase,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Potassium channels","Monoamine receptor","Jumonji domain-containing
","Cytochrome P450 family 3A","Inwardly rectifying potassium channel","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","3.2.1.- Glycosidases","Eicosanoid turnover","Cytochrome P450","Acetylcholine receptors (muscarinic)","1.14.11.- Histone 
demethylases",Lipoxygenases,"CYP3 family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Neuronal System","Immune System","Signaling by GPCR","Metabolism of lipids","Diseases of metabolism","Transmission across Chemical Synapses","Cytokine Signal
ing in Immune system","Biological oxidations","GPCR ligand binding","Sphingolipid metabolism","Diseases of carbohydrate metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotr
ansmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Phase I - Functionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Glycosphingolipid metabolism","
Glycogen storage diseases","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Interleukin-1 family signaling","Ethanol oxidat
ion","Amine ligand-binding receptors","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Post NMDA receptor activation events","Interleukin-1 signaling"
,"Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-de
rived maresins","MAP3K8 (TPL2)-dependent MAPK1/3 activation"}

> <broad_targets>
{ABCC8,KCNJ1,KCNJ10,KCNJ11}

> <broad_moa>
{"ATP channel blocker"}

> <synonyms>
{15619,tolazamide,1156-19-0,1156190,Tolinase,Norglycin,Tolanase,Diabewas,Tolazolamide,Tolazamida,Tolazamidum,1-(Hexahydro-1-azepinyl)-3-p-tolylsulfonylurea,1(Hexahydro1azepinyl)3ptolylsulfonylurea,N-(
p-Toluenesulfonyl)-N'-hexamethyleniminourea,N(pToluenesulfonyl)N'hexamethyleniminourea,U-17835,U17835,4-(p-Tolylsulfonyl)-1,4(pTolylsulfonyl)1,1-hexamethylenesemicarbazi,1hexamethylenesemicarbazi,T133
3,SAM002564236,1501201,Prestw-554,Tolazamide,CPD000058290,TOLAZAMIDE}

> <pdid>
PD001453

> <targets>
{}

> <classes>
{antidiabetic}

> <pubchem_cids>
{5503}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22769

> <plate>
PLATE 003

> <well>
E2

> <supplier_cmpd_name>
2-Picolinyl hydrazide

> <ctcr_id>
11700

> <supplier_cmpd_id>
T1374

> <smiles>
NNC(=O)C1=CC=CC=N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PICOLINYL HYDRAZID",picolinohydrazide,1452-63-7,1452637,pyridine-2-carbohydrazide,pyridine2carbohydrazide,"2-Picolinyl Hydrazide","2Picolinyl Hydrazide",2-Pyridinecarbohydrazide,2Pyridinecarbohydraz
ide,"Pyridine-2-carboxylic acid hydrazide","Pyridine2carboxylic acid hydrazide","Picolinic Acid Hydrazide","Picolinic acid, hydrazide","2-Pyridinecarboxylic acid hydrazi","2Pyridinecarboxylic acid hyd
razi",T1374,"2-Picolinyl hydrazide"}

> <pdid>
PD055631

> <targets>
{CAT,NAPDH}

> <classes>
{Metabolism,oxidation-reduction}

> <pubchem_cids>
{255881}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    3.8917   -5.2577    0.0000 C   0  0
    3.8934   -3.7577    0.0000 O   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.6078    1.4964    0.0000 Cl  0  0
   10.3023   -0.3793    0.0000 O   0  0
   10.3023   -1.8793    0.0000 S   0  0
   10.3023   -3.3793    0.0000 O   0  0
    9.0030   -2.6289    0.0000 O   0  0
   11.6016   -2.6289    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14  6  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22770

> <plate>
PLATE 003

> <well>
E3

> <supplier_cmpd_name>
(±) Clopidogrel hydrogen sulfate

> <ctcr_id>
1368

> <supplier_cmpd_id>
T0182L2

> <smiles>
COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Clopidogrel bisulfate",120202-66-6,120202666,"Clopidogrel hydrogen sulfate","CLOPIDOGREL SULFATE",Iscover,Plavix,135046-48-9,135046489,"Clopidogrel bisulphate","Clopidogrel hemisulfate","Clopidogrel
 sulphate","clopidogrel hydrogen sulphate","Clopidogrel (hydrogen sulf",T0182L,T0182L2,S1415,1503710,"(S)-(+)-Clopidogrel hydrogen sulfate","(±) Clopidogrel hydrogen sulfate",Clopidogrel}

> <pdid>

> <targets>
{"P2 Receptor"}

> <classes>
{"platelet aggregation inhibitor","Neuronal Signaling"}

> <pubchem_cids>
{115366,24883467}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  9  8  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22771

> <plate>
PLATE 003

> <well>
E4

> <supplier_cmpd_name>
DL-Penicillamine

> <ctcr_id>
4015

> <supplier_cmpd_id>
T0983L

> <smiles>
CC(C)(S)[C@H](N)C(O)=O

> <pd_targets>
{DAPE,ALDH1A1,CYP1A2,FFP,MAPT,ALD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Hydrolase,Oxidoreductase,"Cytochrome P450",Transferase,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

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

> <pathway_reactome>
{Metabolism,"Neuronal System","Biological oxidations","Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmissio
n","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Post NMDA receptor activation events","Aromatic amines can be 
N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{L-Penicillamine,LPenicillamine,1113-41-3,1113413,3-Mercapto-L-valine,3MercaptoLvaline,"Penicillamine L-form","Penicillamine Lform","(R)-2-Amino-3-mercapto-3-methylbutanoic acid","(R)2Amino3mercapto3m
ethylbutanoic acid",L-(+)-beta-Mercaptovaline,L(+)betaMercaptovaline,3-sulfanyl-L-valine,3sulfanylLvaline,"(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid","(2R)2amino3methyl3sulfanylbutanoic acid",UNII
-NO1YIB7OIG,UNIINO1YIB7OIG,3,3-Dimethyl-L,3DimethylL,T0983,T0983L,Prestw-1477,Artamine,DL-Penicillamine,Penicillamine}

> <pdid>
PD001813

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{92863,6926436}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22772

> <plate>
PLATE 003

> <well>
E5

> <supplier_cmpd_name>
Lithocholic acid

> <ctcr_id>
2742

> <supplier_cmpd_id>
T2202

> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{CASP7,EPHA2,HSD17B10,TSHR,GROES,GROL,MAPT,BLM,PTPN1,VDR,ST3GAL1,CTDSP1,MDM4,TP53,TDP1,MAPK1,NR1I2,FFP,CYP3A4,GPBAR1,NR1H4,HIF1A,ALD,PTPN2,HSPD1,HSPE1,AKR1B1,AKR1B10}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other cytosolic protein","Transcription factor",Protease,Kinase,Oxidoreductase,"Family A G protein-coupled receptor",Phosphatase,"Nuclear receptor",
Transferase,Hydrolase,"Cytochrome P450","Cysteine protease","Protein Kinase","Peptide receptor (family A GPCR)","Protein Phosphatase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3",
"Small molecule receptor (family A GPCR)","Cysteine protease CD clan","TK protein kinase group","Glycohormone receptor","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group I","S
erine/threonine protein phosphatase","CMGC protein kinase group","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Cysteine prote
ase C14 family","Tyrosine protein kinase Eph family","Nuclear hormone receptor subfamily 1 group I member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group I member 2","
Cytochrome P450 3A4","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 1 group H member 4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","Catalytic receptors","G protein-coupled receptors",Phosphatases,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","CD: Cysteine (C) 
Peptidases","Receptor kinases","Glycoprotein hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","1I. Vitamin D receptor-like receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK f
amilies","CYP3 family","Bile acid receptor","1H. Liver X receptor-like receptors","C14: Caspase","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Receptor tyrosine kinases (RTK
s)","ERK subfamily","Type XIII RTKs: Ephrin receptor family","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Programmed Cell Death","Developmental Biology",Metabolism,Disease,"Neuronal System","DNA Repair","Gene expression (Transcription)","Metabolism of proteins","Immune System","Cellular responses to ext
ernal stimuli",Apoptosis,"Nervous system development","Metabolism of amino acids and derivatives","Infectious disease","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","RNA Pol
ymerase II Transcription","Post-translational protein modification","Innate Immune System","Metabolism of lipids","Cellular responses to stress","Cytokine Signaling in Immune system","Intrinsic Pathwa
y for Apoptosis","Axon guidance","Branched-chain amino acid catabolism","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Generic Tra
nscription Pathway",SUMOylation,"SARS-CoV Infections","Nonhomologous End-Joining (NHEJ)","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroi
ds","Cellular response to hypoxia","Interferon Signaling","Apoptotic factor-mediated response","EPH-Ephrin signaling","Leishmania parasite growth and survival","Activation of NMDA receptors and postsy
naptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","SARS-CoV-1 Infection","T
oll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Interferon gamma
 signaling","Cytochrome c-mediated apoptotic response","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events",
"HDR through Homologous Recombination (HRR)","MECP2 regulates neuronal receptors and channels","SUMOylation of intracellular receptors","Translation of structural proteins","MyD88 cascade initiated on
 plasma membrane","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Regulation of IFNG signaling","Activation of caspases through apoptosome-mediated cleavage","ADORA2B mediated ant
i-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Maturation of protein 3a","MAP kinase activation","Biosynthesis of maresin-
like SPMs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","
ERK/MAPK targets","ERKs are inactivated","Metabolism of vitamins and cofactors","Metabolism of fat-soluble vitamins","Metabolism of steroid hormones","Retinoid metabolism and transport","Pregnenolone 
biosynthesis"}

> <broad_targets>
{GPBAR1,NR1H4,NR1I2,VDR}

> <broad_moa>
{"FXR antagonist","vitamin D receptor agonist"}

> <synonyms>
{RESTW79,"LITHOCHOLIC ACID",434-13-9,434139,"Lithocolic acid",Lithocholate,"3alpha-Hydroxy-5beta-cholan-24-oic acid","3alphaHydroxy5betacholan24oic acid","3alpha-Hydroxy-5beta-cholanic acid","3alphaHy
droxy5betacholanic acid","3alpha-Hydroxycholanic acid","3alphaHydroxycholanic acid","3-alpha-Hydroxycholanic acid","5beta-Cholanic acid-3alpha-ol","5betaCholanic acid3alphaol",NCI-C03861,NCIC03861,3,T
2202,Prestw-796,"Lithocholic acid"}

> <pdid>
PD001530

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9903}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 10  0  0  0  0            999 V2000
   12.7999    1.1254    0.0000 H   0  3
   10.2999    1.1254    0.0000 Cl  0  5
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  4   1   1   2  -1   4   1  12  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22773

> <plate>
PLATE 003

> <well>
E6

> <supplier_cmpd_name>
L-Carnitine hydrochloride

> <ctcr_id>
655

> <supplier_cmpd_id>
T2203

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

> <pd_targets>
{AMPC,CPT2,CPT1B,CPT1A,SLC22A16}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Transferase,Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic zwitterions/cation transporters (OCTN)"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Carnitine metabolism","Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","met
al ions and amine compounds","Organic cation/anion/zwitterion transport","Organic cation transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Carnitine hydrochloride",461-05-2,461052,"d,l-Carnitine hydrochloride","d,lCarnitine hydrochloride","L-Carnitine hydrochloride","LCarnitine hydrochloride","DL-CARNITINE HCL","DLCARNITINE HCL","(R)-C
arnitine (hydrochloride)","(R)Carnitine (hydrochloride)","(S)-Carnitine (hydrochloride)","(S)Carnitine (hydrochloride)","3-Hydroxy-4-(trimethylammonio)butanoate hydroch","3Hydroxy4(trimethylammonio)bu
tanoate hydroch",1500624,"CARNITINE (dl) HYDROCHLORIDE"}

> <pdid>
PD000410

> <targets>
{}

> <classes>
{antihyperlipoproteinemic,"gastric/ pancreatic secretion stimulant"}

> <pubchem_cids>
{9794197,5970}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1250   -4.3735    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15  7  2  0
 15 16  1  0
 16  2  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22774

> <plate>
PLATE 003

> <well>
E7

> <supplier_cmpd_name>
Theophylline-7-acetic acid

> <ctcr_id>
2112

> <supplier_cmpd_id>
T2205

> <smiles>
CN1C(=O)N(C)c2ncn(CC(O)=O)c2C1=O

> <pd_targets>
{ADORA2B}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

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

> <broad_targets>
{ADORA1}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{652-37-9,652379,"652 37 9","Theophylline-7-acetic acid","Theophylline7acetic acid","Theophylline 7 acetic acid",Acephylline,"Theophyllineacetic acid","Theophyllin-7-ylacetic acid","Theophyllin7ylacet
ic acid","Theophyllin 7 ylacetic acid",7-(Carboxymethyl)theophylline,7(Carboxymethyl)theophylline,"7 (Carboxymethyl)theophylline","7-Theophyllinylacetic acid","7Theophyllinylacetic acid","7 Theophylli
nylacetic acid","7-Theophyllineacetic acid","7Theophyllineacetic acid","7 Theophyllineacetic acid",UNII-M494UE2YEP,UNIIM494UE2YEP,"UNII M494UE2YEP","NSC 52996",(1,3-Dimeth,3Dimeth,"3 Dimeth",T2205,Pre
stw-1507,Acefylline}

> <pdid>
PD000487

> <targets>
{Adenosine Receptor,Phosphodiesterase (PDE),Protein Arginine Deiminase}

> <classes>
{Epigenetics,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{69550}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 N   0  0
   -1.3032    3.7490    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22775

> <plate>
PLATE 003

> <well>
E8

> <supplier_cmpd_name>
Ethinamide

> <ctcr_id>
4730

> <supplier_cmpd_id>
T1165

> <smiles>
CCc1cc(ccn1)C(N)=S

> <pd_targets>
{POLB,CYP1A2,INHA,KATG}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

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

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Base Excision Repair","Biological oxidations","Infectious disease","Resolution of Abasic Sites (AP sites)","Phase I - Functionalization of compounds","Infection with 
Mycobacterium tuberculosis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type","Latent infection - Other responses of Mtb to 
phagocytosis","PCNA-Dependent Long Patch Base Excision Repair",Xenobiotics,"Tolerance of reactive oxygen produced by macrophages","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"mycolic synthesis inhibitor"}

> <synonyms>
{536-33-4,536334,2-ethylpyridine-4-carbothioamide,2ethylpyridine4carbothioamide,Ethioniamide,Ethyonomide,Amidazine,Ethinamide,Etionamid,Etioniamid,Thioamide,Trecator,Ethylisothiamide,2-Ethylthioisonic
otinamide,2Ethylthioisonicotinamide,Trecator-SC,TrecatorSC,"4-Pyridinecarbothioamide, 2-ethyl-","4Pyridinecarbothioamide, 2ethyl",Amidazin,T1165,SAM002554899,1500292,Prestw-526,CPD001370750,ETHIONAMID
E,Ethionamide}

> <pdid>
PD002335

> <targets>
{Antibiotic,Bacterial}

> <classes>
{tuberculostatic,antibacterial,Anti-infection}

> <pubchem_cids>
{2761171}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    1.9438   -6.2113    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6572   -5.8951    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.3667   -4.3062    0.0000 O   0  0
   -1.1988   -2.7813    0.0000 C   0  0
   -2.1035   -3.9778    0.0000 O   0  0
   -1.7835   -1.3990    0.0000 C   0  0
   -3.2720   -1.2134    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 11  1  0
 17 18  1  6
 19 17  1  6
 19  8  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23  7  1  0
 23 24  1  6
 23 25  1  0
 25  5  1  0
 25 26  1  0
 26  2  1  0
 25 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22776

> <plate>
PLATE 003

> <well>
E9

> <supplier_cmpd_name>
Desonide

> <ctcr_id>
7389

> <supplier_cmpd_id>
T1168

> <smiles>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{DESONIDE,Locapred,638-94-8,638948,DesOwen,Topifug,Prednacinolone,Desonate,Desonida,Desonidum,Tridesilon,Apolar,Steroderm,Sterax,D-2083,D2083,"desfluorotriamcinolone acetonide",UNII-J280872D1O,UNIIJ28
0872D1O,"16alpha-hydroxyprednisole-16,17-acetonide","16alphahydroxyprednisole16,17acetonide",Tridesonit,Desilux,16alph,S1701,Desonide}

> <pdid>
PD000311

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5311066}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22955

> <plate>
PLATE 005

> <well>
G8

> <supplier_cmpd_name>
Chlorzoxazone

> <ctcr_id>
1449

> <supplier_cmpd_id>
T1650

> <smiles>
Clc1ccc2OC(=O)Nc2c1

> <pd_targets>
{LMNA,TSHR,NOS2,THPO,CYP1A2,NOS1,KCNN2,KCNN4,NOS3,NPSR1,CMA1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Unclassified protein","Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Peptide receptor (family A
 GPCR)","Cytochrome P450 family 1","Potassium channels","Glycohormone receptor","Cytochrome P450 family 1A","Calcium-activated potassium channel","Short peptide receptor (family A GPCR)","Cytochrome P
450 1A1","Neuropeptide receptor",Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","L-Arginine turnover","Cytochrome P450","Voltage-gated ion channels","Glycoprotein hormone receptors","Nitric oxide synthases","CYP1 fam
ily","Potassium channels","Neuropeptide S receptor","Calcium- and sodium-activated potassium channels","Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Cell Cycle",Disease,Hemostasis,Metabolism,"Neuronal System","Signal Transduction",Mitotic,"Infectious disease","Platelet activation","signaling and aggregation","Biological oxidations","Platelet hom
eostasis","Potassium Channels","Signaling by Receptor Tyrosine Kinases","M Phase","Leishmania infection","Infection with Mycobacterium tuberculosis","Platelet Aggregation (Plug Formation)","Phase I - 
Functionalization of compounds","Nitric oxide stimulates guanylate cyclase","Ca2+ activated K+ channels","Signaling by VEGF","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival",
"Response of Mtb to phagocytosis","Cytochrome P450 - arranged by substrate type","VEGFA-VEGFR2 Pathway","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Suppres
sion of phagosomal maturation",Xenobiotics,"VEGFR2 mediated vascular permeability","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Inhibition of nitric ox
ide production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Extracellular matrix organization","Degradation of the extracellul
ar matrix","Activation of Matrix Metalloproteinases"}

> <broad_targets>
{KCNMA1,KCNN4}

> <broad_moa>
{"bacterial 30S ribosomal subunit inhibitor"}

> <synonyms>
{chlorzoxazone,95-25-0,95250,Paraflex,Chloroxazone,Chlorzoxazon,5-Chloro-2-benzoxazolone,5Chloro2benzoxazolone,5-Chloro-2-benzoxazolinone,5Chloro2benzoxazolinone,"2(3H)-Benzoxazolone, 5-chloro-","2(3H
)Benzoxazolone, 5chloro",Biomioran,Escoflex,Myoflexin,Myoflexine,Pathorysin,5-Chloro-2-hydroxybenzoxazole,5Chloro2hydroxybenzoxazole,Mioran,Miotran,Neo,T0577,T1650,SAM002554888,1500188,Prestw-163,Chlo
robenzothiazolinone,Chlorzoxazone,CPD000058269,CHLORZOXAZONE}

> <pdid>
PD002420

> <targets>
{Cytochrome P450}

> <classes>
{muscle relaxant (skeletal),Metabolic Enzyme/Protease}

> <pubchem_cids>
{2733}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4767    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  2  0  0  0
   -1.9861    4.9820    0.0000 O   0  0
   -0.5491    6.6300    0.0000 C   0  0
   -1.5661    7.7325    0.0000 O   0  0
    0.9150    6.9601    0.0000 C   0  0
    1.3618    8.3920    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -2.1132    4.3307    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  8 14  1  0
 14  5  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  1
 19 17  1  1
 19  4  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27  2  1  0
 27 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22777

> <plate>
PLATE 003

> <well>
E10

> <supplier_cmpd_name>
Methylprednisolone

> <ctcr_id>
4741

> <supplier_cmpd_id>
T1171

> <smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14

> <pd_targets>
{NS1,AR,ABCB11,NR3C1,TRPC5,HIF1A,NR1I2,ABCC4,ANXA1,HSD17B10,CYP3A4,ALDH1A1}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Transporter,"Ion channel",Enzyme,"Nuclear receptor","Primary active transporter","Voltage-gated ion channel","Other ion channel",Oxidoreductase,"Cytochro
me P450","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Transient receptor potential channel","Nuclear hormone receptor subfamily 1",Annexin,"Cytochrome P450 family 3","Nuclear hormone
 receptor subfamily 3 group C","ABCB subfamily","Nuclear hormone receptor subfamily 1 group I","ABCC subfamily","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C member 4","Nuc
lear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"Nuclear hormone receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Steroid hormone receptors","ABCB su
bfamily","Transient Receptor Potential channels","1I. Vitamin D receptor-like receptors","ABCC subfamily","CYP3 family","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Developmental Biology","Cellular responses to external stimuli","Metabolism of proteins",Hemostasis,"Signal Transduction","RNA Polymerase II Transcriptio
n","Metabolism of lipids","Nervous system development","Cellular responses to stress","Post-translational protein modification","Platelet activation","signaling and aggregation","Signaling by GPCR","M
etabolism of amino acids and derivatives","Biological oxidations","Generic Transcription Pathway","Metabolism of steroids","Axon guidance","Cellular response to hypoxia",SUMOylation,"Response to eleva
ted platelet cytosolic Ca2+","GPCR ligand binding","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Transc
riptional regulation by RUNX2","Bile acid and bile salt metabolism","FOXO-mediated transcription","Netrin-1 signaling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","SUMO 
E3 ligases SUMOylate target proteins","Platelet degranulation","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","RUNX2 regulates bone development","Synthes
is of bile acids and bile salts","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Role of second messengers in netrin-1 signaling","SUMOylation of intracellular recept
ors","Peptide ligand-binding receptors","Biosynthesis of maresins","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Formyl peptide r
eceptors bind formyl peptides and many other ligands","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{methylprednisolone,83-43-2,83432,Medrol,Medrone,Metilprednisolone,Urbason,6alpha-Methylprednisolone,6alphaMethylprednisolone,Metilbetasone,Medrate,Dopomedrol,Promacortine,Besonia,Medesone,Mesopren,Me
tastab,Metrisone,Moderin,Noretona,Solomet,Urbasone,Wyacort,Methylprednisol,SAM002589984,Prestw-279,CPD000058330,"Methylprednisolone, 6-alpha"}

> <pdid>
PD001857

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6741}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
   -1.3127   -5.2403    0.0000 C   0  0
   -1.3074   -3.7403    0.0000 C   0  0
   -2.6041   -2.9862    0.0000 O   0  0
   -0.0048   -2.9949    0.0000 S   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7816  -12.0187    0.0000 C   0  0
    9.0806  -12.7688    0.0000 C   0  0
   10.3797  -12.0188    0.0000 C   0  0
   10.3797  -10.5188    0.0000 C   0  0
    9.0807   -9.7688    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22778

> <plate>
PLATE 003

> <well>
E11

> <supplier_cmpd_name>
Racecadotril

> <ctcr_id>
1172

> <supplier_cmpd_id>
T1176

> <smiles>
CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2

> <pd_targets>
{ABCB11,ABCC3,CYP2C9,CYP2C19,CYP2D6,CYP3A4,CYP1A2}

> <pathway_gtopdb>
{Transporter,"Primary active transporter","ATP-binding cassette","ABCB subfamily","ABCC subfamily",Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 famil
y 1","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450
 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Transporters,"ATP-binding cassette transporter family","ABCB subfamily","ABCC subfamily",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Synthesis of bile acids a
nd bile salts via 7alpha-hydroxycholesterol","Biological oxidations","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged 
by substrate type","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkyla
ted by CYP1A2"}

> <broad_targets>
{MME}

> <broad_moa>
{"enkephalinase inhibitor"}

> <synonyms>
{Racecadotril,81110-73-8,81110738,Acetorphan,"Benzyl 2-(3-(acetylthio)-2-benzylpropanamido)acetate","Benzyl 2(3(acetylthio)2benzylpropanamido)acetate","S049; Sinorphan","Racecadotril (Acetorphan)","be
nzyl (3-(acetylthio)-2-benzylpropanoyl)glycinate","benzyl (3(acetylthio)2benzylpropanoyl)glycinate",MFCD00865520,Tiorfan,"benzyl 2-((2-(acetylsulfanylmethyl)-3-","benzyl 2((2(acetylsulfanylmethyl)3",T
1176,S2503,SAM001247060,Prestw-626,Racecadotril,CPD000449320}

> <pdid>
PD001681

> <targets>
{"Opioid Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{107751}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   11.7214   -8.3312    0.0000 Cl  0  0
   10.6047   -7.3297    0.0000 C   0  0
    9.1381   -7.6443    0.0000 S   0  0
    8.4074   -6.3490    0.0000 C   0  0
    9.3872   -5.2301    0.0000 C   0  0
   10.7587   -5.8376    0.0000 C   0  0
    6.9148   -6.1919    0.0000 C   0  0
    6.0333   -7.4056    0.0000 O   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 11  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22779

> <plate>
PLATE 003

> <well>
F2

> <supplier_cmpd_name>
Rivaroxaban

> <ctcr_id>
1853

> <supplier_cmpd_id>
T1184

> <smiles>
Clc1sc(cc1)C(=O)NCC2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O

> <pd_targets>
{F10,ST14}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Developmental Biology","Diseases of hemostasis",Keratinization,"Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Formation of the cornified envelope","Defective
 factor IX causes hemophilia B","Defective F9 variant does not activate FX"}

> <broad_targets>
{F10}

> <broad_moa>
{"coagulation factor inhibitor"}

> <synonyms>
{482306-32-1,482306321,Rivaroxaban-d4,Rivaroxaband4,"Rivaroxaban (Xarelto)",R-Rivaroxaban,RRivaroxaban,DSSTox_CID_31512,DSSToxCID31512,DSSTox-CID-31512,"DSSTox CID 31512",DSSTox_RID_97397,DSSToxRID973
97,DSSTox-RID-97397,"DSSTox RID 97397",DSSTox_GSID_57723,DSSToxGSID57723,DSSTox-GSID-57723,"DSSTox GSID 57723",SCHEMBL77766,cc-309,cc309,THI092,CHEMBL3183768,DTXSID3057723,DTXSID90424135,HMS3651D14,HM
S3750A17,BCP00165,Tox21_113938,Tox21113938,Tox21-113938,"Tox21 113938",ANW-43516,ANW43516,CR0024,s,T1184,S3002,Rivaroxaban}

> <pdid>
PD004365

> <targets>
{Factor Xa}

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

> <pubchem_cids>
{6433119}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -2.6047    7.4994    0.0000 C   0  0
   -3.9028    8.2510    0.0000 C   0  0
   -3.9010    9.7510    0.0000 C   0  0
   -2.6011   10.4995    0.0000 C   0  0
   -1.3029    9.7479    0.0000 C   0  0
   -1.3048    8.2479    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22780

> <plate>
PLATE 003

> <well>
F3

> <supplier_cmpd_name>
Bifonazole

> <ctcr_id>
3321

> <supplier_cmpd_id>
T1187

> <smiles>
c1ccc(cc1)C(n2ccnc2)c3ccc(cc3)c4ccccc4

> <pd_targets>
{ALD,CYP17A1,MAPT,RORC,FFP,MAPK1,HIF1A,USP2,NPSR1,PLA2G1B,HPGD,ATG4B,CYP3A4,KMT2A,MEN1,HSP90AA1,IDO1,STX1,ALDH1A1,TP53,CYP51A1,ABCB11,ERG11}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor","Unclassified protein","Epigenetic regulator",Transporter,"Cytochrome P450","Nuclear receptor",Transferase,Kinase,Protease,
"Family A G protein-coupled receptor",Hydrolase,Reader,Oxidoreductase,"Primary active transporter","Cytochrome P450 family 17","Nuclear hormone receptor subfamily 1","Protein Kinase","Cysteine proteas
e","Peptide receptor (family A GPCR)","Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 51","ATP-binding cassette","Cytochrome P450 family 17A","Nuclear hormone receptor subfamily 1 group
 F","CMGC protein kinase group","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 51A","ABCB subfamily","Cytochrome P450 17A1","N
uclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cysteine protease C19 family","Neuropeptide receptor","Cytochrome P450 3A4","Cytochrome P450 51A1","CMGC protei
n kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Cytochrome P450","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Peptidases and proteinases","G protein-coupled receptors","Glycerophosphol
ipid turnover","Eicosanoid turnover","Heat shock proteins","1.13.11.- Dioxygenases","ATP-binding cassette transporter family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1F. Retinoic acid-related or
phans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","Neuropeptide S receptor","Phospholipase A<sub>2</sub>","Prostaglandin synthases","CYP3 family",CYP39,"CYP46 and CY
P51 families","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","C54: Aut2 peptidase","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Immune System","Cellular responses to external stimuli",Disease,Autophagy,"Cell Cycle","Metabolism of lipids","Transmission across Chem
ical Synapses","RNA Polymerase II Transcription","Innate Immune System","Cellular responses to stress","Infectious disease",Macroautophagy,Mitotic,"Metabolism of amino acids and derivatives","Biologic
al oxidations","Cell Cycle Checkpoints","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Toll-like Receptor Cascades","Cellul
ar response to hypoxia","Leishmania infection","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Tryptophan catabolism","Phase I - Functio
nalization of compounds","G1/S DNA Damage Checkpoints","Metabolism of steroid hormones","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor
 5 (TLR5) Cascade","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Leishmania parasite growth and survival","Glycerophospholipid biosyn
thesis","Biosynthesis of DHA-derived SPMs","G2/M Transition","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt meta
bolism","Androgen biosynthesis","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","
Anti-inflammatory response favouring Leishmania parasite infection","Acyl chain remodelling of PC","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Centrosome maturation","p53-Dependen
t G1 DNA Damage Response","Endogenous sterols","Synthesis of bile acids and bile salts","Activation of AMPK downstream of NMDARs","MAP kinase activation","Regulation of TP53 Expression and Degradation
","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Loss of proteins required for interphase microtubule organization from the centrosome","Stabilization o
f p53","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Loss of Nlp from mitotic centroso
mes","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{IMI028,"Bifonazole (JP17/USAN/INN)",bifonazole,60628-96-8,60628968,Mycospor,Bifonazol,Trifonazole,"BAY H 4502",Amycor,Azolmen,1-(phenyl-(4-phenylphenyl)methyl)imidazole,1(phenyl(4phenylphenyl)methyl)
imidazole,"Bifonazol (INN-Spanish)","Bifonazol (INNSpanish)","Bifonazolum (INN-Latin)","Bifonazolum (INNLatin)",1-((4-Biphenylyl)phenylmethyl)-1,1((4Biphenylyl)phenylmethyl)1,T1187,SAM001246775,150530
9,Prestw-1241,Bifonazole,CPD000058970,BIFONAZOLE}

> <pdid>
PD000951

> <targets>
{}

> <classes>
{"calmodulin antagonist",antifungal}

> <pubchem_cids>
{2378}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -3.8942    5.2539    0.0000 C   0  0
   -5.1906    6.0085    0.0000 C   0  0
   -5.1854    7.5085    0.0000 C   0  0
   -3.8838    8.2540    0.0000 C   0  0
   -2.5874    7.4995    0.0000 C   0  0
   -2.5925    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 S   0  0
    1.2810    2.2196    0.0000 O   0  0
   -0.0353    4.4996    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2986   -3.7517    0.0000 F   0  0
    1.2993   -3.7504    0.0000 F   0  0
    0.0007   -4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19  7  1  0
 19 20  2  0
 19 21  2  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22781

> <plate>
PLATE 003

> <well>
F4

> <supplier_cmpd_name>
Bendroflumethiazide

> <ctcr_id>
5931

> <supplier_cmpd_id>
T1204

> <smiles>
N[S](=O)(=O)c1cc2c(NC(Cc3ccccc3)N[S]2(=O)=O)cc1C(F)(F)F

> <pd_targets>
{LMNA,KDM4E,CYP3A4,ABCB11,ALDH1A1,SLC12A3,KCNMA1,CA1,CA2,CA4}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Transporter,"Ion channel",Eraser,"Cytochrome P450","Primary active transporter",Oxidoreductase,"Electrochemical transporter","Voltage-gated ion c
hannel",Lyase,"Lysine demethylase","Cytochrome P450 family 3","ATP-binding cassette","SLC superfamily of solute carriers","Potassium channels","Jumonji domain-containing","Cytochrome P450 family 3A","
ABCB subfamily","SLC12 family of cation-coupled chloride transporters","Calcium-activated potassium channel","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Ion channels","Chromatin modifying enzymes","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Voltage-gated ion channels","Carbon
ic anhydrases","1.14.11.- Histone demethylases","CYP3 family","ABCB subfamily","SLC12 family of cation-coupled chloride transporters","Potassium channels","Calcium- and sodium-activated potassium chan
nels"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,Hemostasis,"Immune System","Transport of small molecules",Mitotic,"Metabolism of lipids","Biological oxidations","Disorders of transmembrane transporters","Platelet ho
meostasis","Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Phase I - Functionali
zation of compounds","SLC transporter disorders","Nitric oxide stimulates guanylate cyclase","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Mitotic Metaphase and
 Anaphase","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Ethanol oxidation","Defective SLC12A3 causes Gitelman syndrome (GS)","cGMP effects","Interleukin-12 family signaling
","Mitotic Anaphase","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Interleukin-12 signaling","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Synthesis of
 bile acids and bile salts via 7alpha-hydroxycholesterol","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SLC12A1,SLC12A3}

> <broad_moa>
{"sodium/potassium/chloride transporter inhibitor"}

> <synonyms>
{BENDROFLUMETHIAZIDE,Bendrofluazide,73-48-3,73483,Naturetin,Aprinox,Benzhydroflumethiazide,Benzylrodiuran,Berkozide,Centyl,Pluryl,Neo-naclex,Neonaclex,Bentride,Bristuric,Bristuron,Flumesil,Niagaril,Pl
usuril,Poliuron,Sinesalin,Sodiuretic,Thiazidico,Benuron,I,T1204,SAM002264598,1503104,Prestw-784,Bendroflumethiazide,CPD000058802}

> <pdid>
PD001076

> <targets>
{}

> <classes>
{antihypertensive,diuretic}

> <pubchem_cids>
{2315}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22782

> <plate>
PLATE 003

> <well>
F5

> <supplier_cmpd_name>
Aminopar

> <ctcr_id>
1815

> <supplier_cmpd_id>
T1296

> <smiles>
Nc1ccc(C(O)=O)c(O)c1

> <pd_targets>
{TDP1,POLB,KDM4E,MAPT,ESR2,PTPN1,TGR,FOLA,PTGS2,CHUK,ALOX5}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor",Hydrolase,Eraser,"Nuclear receptor",Phosphatase,Oxidoreductase,Kinase,"Lysine demethylase","Nuclear hormone receptor sub
family 3","Protein Phosphatase","Protein Kinase","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","Tyrosine protein phosphatase","Other protein kinase group","Nuclear hormone
 receptor subfamily 3 group A member 2","Other protein kinase IKK family"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors",Phosphatases,"Eicosanoid turnover","Catalytic receptors","1.14.11.- Histone demethylases","Steroid hormone receptors","Prot
ein tyrosine phosphatases non-receptor type (PTPN)",Cyclooxygenase,"Receptor kinases",Lipoxygenases,"3A. Estrogen receptors","Other protein kinases","IKK family"}

> <pathway_reactome>
{"DNA Repair","Neuronal System","Signal Transduction","Gene expression (Transcription)",Metabolism,"Immune System","DNA Double-Strand Break Repair","Base Excision Repair","Transmission across Chemical
 Synapses","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Metabolism of lipids","Innate Immune System","Nonhomologous End-Joining (NHEJ)","Resolution of Abasic Sites
 (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","PIP3 activates AKT signaling","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)
","Toll-like Receptor Cascades","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Negative regulation of the PI3K/A
KT network","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 4 (TLR4) Cascade","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activati
on events",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MECP2 regulates neuronal receptors and channels","Biosynthesis of DPAn-3 SPMs","MyD88-independent TLR4 cascade","Activation of AMPK downstr
eam of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Biosynthesis of DPAn-3-derived 13-series resolvins","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{ALOX5,CHUK,PLA2G2E,PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"4-Aminosalicylic acid","4Aminosalicylic acid","4-Amino-2-hydroxybenzoic acid","4Amino2hydroxybenzoic acid",65-49-6,65496,"Aminosalicylic acid","P-AMINOSALICYLIC ACID","PAMINOSALICYLIC ACID",Rezipas,
Aminopar,Pamisyl,"Para-aminosalicylic acid","Paraaminosalicylic acid",Parasalindon,Deapasil,Apacil,Parasal,Paser,Gabbropas,Paramycin,Parasalicil,Pasnodi,T1296,1505993,Prestw-1202,MESALAMINE,"4-aminosa
licylic acid"}

> <pdid>
PD010156

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{4649}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0  2  0  0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0  2  0  0  0
    2.5944   -7.5070    0.0000 C   0  0
    3.8934   -8.2570    0.0000 C   0  0  1  0  0  0
    3.8934   -9.7570    0.0000 O   0  0
    5.1924   -7.5071    0.0000 C   0  0
    5.1925   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 O   0  0
    3.8935   -5.2570    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 21  1  0
 18 29  1  0
 29  8  1  0
 29 13  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22783

> <plate>
PLATE 003

> <well>
F6

> <supplier_cmpd_name>
Lovastatin

> <ctcr_id>
3349

> <supplier_cmpd_id>
T1207

> <smiles>
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

> <pd_targets>
{ALOX15,HMGCR,HDAC6,FTL,HDAC1,RORC,ITGAL,NR1I2,ACAT,TGR,LMNA,TSHR,MAPT,AR,HDAC2,ABCB1,ICAM1,HIF1A,FFP,CYP3A4,BCHE,ITGB2,SMN1,ALD,ACHE,KDM4E,ABCB11,SLC6A2,TACR2,ADORA1,SLC6A3,SLCO1B1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor",Adhesion,"Other nuclear protein","Membrane receptor","Other cytosolic protein",Transporter,Oxidoreductase,Eraser,"Nuclear r
eceptor","Family A G protein-coupled receptor",Protease,"Primary active transporter",Transferase,"Cytochrome P450",Hydrolase,Reader,"Electrochemical transporter","Histone deacetylase","Nuclear hormone
 receptor subfamily 1","Peptide receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Cytochrome P450 family 3","Methyl-lysine/arginine binding p
rotein","Lysine demethylase","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","HDAC class IIb","HDAC class I","Nuclear hormone receptor subfamily 1 group F","Nuclear horm
one receptor subfamily 1 group I","Glycohormone receptor","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Cytochrome P450 family 3A","Tudor domain","Jumonj
i domain-containing","SLC06 neurotransmitter transporter family","Short peptide receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","SLC21/SLCO family of organic anion transporting po
lypeptides","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 2","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group C
 member 4","Cytochrome P450 3A4","Neurokinin receptor","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Lanosterol biosynthesis pathway","Chromatin modifying enzymes","Nuclear hormone receptors","Catalytic receptors","G protein-coupled receptors","A
TP-binding cassette transporter family","Cytochrome P450","Acetylcholine turnover","SLC superfamily of solute carriers",Lipoxygenases,"3.5.1.- Histone deacetylases (HDACs)","1F. Retinoic acid-related 
orphans",Integrins,"1I. Vitamin D receptor-like receptors","Glycoprotein hormone receptors","Steroid hormone receptors","ABCB subfamily","CYP3 family","1.14.11.- Histone demethylases","SLC6 neurotrans
mitter transporter family","Tachykinin receptors","Adenosine receptors","SLCO family of organic anion transporting polypeptides","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Vesicle-mediated transport",Disease,"Metabolism of proteins","Cell Cycle","Neuronal System","Immune System","Cellular responses to external stimuli","Met
abolism of RNA","Signal Transduction","Metabolism of lipids","RNA Polymerase II Transcription","Membrane Trafficking","Disorders of Developmental Biology","Post-translational protein modification",Mit
otic,"Infectious disease","Transmission across Chemical Synapses","Abacavir transport and metabolism","Cytokine Signaling in Immune system","Cellular responses to stress","Metabolism of non-coding RNA
","Disorders of transmembrane transporters","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Generic Transcription Pathway","trans-Golgi Networ
k Vesicle Budding","Disorders of Nervous System Development",SUMOylation,"M Phase","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Abacavir transmembrane tran
sport","Interferon Signaling","Cellular response to hypoxia","Phospholipid metabolism","snRNP Assembly","SLC transporter disorders","GPCR ligand binding","Biosynthesis of DPA-derived SPMs","Regulation
 of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional regulation by RUNX2","Golgi Associated Vesicle Biogenesis","Pervasive developmental disorders","Transcriptional regulation by RUNX3","SU
MO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation b
y TP53","Interferon gamma signaling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Bile acid and bil
e salt metabolism","Defective SLC6A2 causes orthostatic intolerance (OI)","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of DPAn
-3 SPMs","Activation of gene expression by SREBF (SREBP)","RUNX2 regulates bone development","Loss of function of MECP2 in Rett syndrome","RUNX3 Regulates Immune Response and Cell Migration","SUMOylat
ion of intracellular receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Regulation of TP53 Activity","Biosynthes
is of maresins","Synthesis of PC","Synthesis of bile acids and bile salts","Peptide ligand-binding receptors","Nucleotide-like (purinergic) receptors","Recycling of bile acids and salts","Biosynthesis
 of DPAn-3-derived protectins and resolvins","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammat
ory cytokines production","Activation of AMPK downstream of NMDARs","Regulation of TP53 Activity through Acetylation","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7a
lpha-hydroxycholesterol","Tachykinin receptors bind tachykinins","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HDAC2,HMGCR,ITGAL,NR1I2}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{DSSTox_RID_75788,DSSToxRID75788,DSSTox-RID-75788,"DSSTox RID 75788",lovastatin,DSSTox_GSID_20784,DSSToxGSID20784,DSSTox-GSID-20784,"DSSTox GSID 20784",Liposcler,"6 alpha-Methylcompactin","6 alphaMeth
ylcompactin",Rextat,"Monakolin K","Mevacor (TN)",CHEMBL503,"Lovastatin & Primycin","Lovastatin (USP/INN)",SR-05000001880,SR05000001880,"BRN 3631989","Mevinolin from Aspergillus sp.",CCRIS,T1207,100103
38,SAM002589963,1503977,Prestw-516,Lovastatin,CPD000673570,LOVASTATIN}

> <pdid>
PD003114

> <targets>
{Autophagy,Ferroptosis,HMG-CoA Reductase (HMGCR)}

> <classes>
{antihyperlipidemic,HMGCoA reductase inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{53232}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 10  0  0  0  0            999 V2000
   10.2000    0.3750    0.0000 Na  0  3
    7.7000    0.3750    0.0000 Na  0  3
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 O   0  0
    1.3000    0.7500    0.0000 P   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  5
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 P   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1989    1.5002    0.0000 O   0  5
    5.1992    0.0004    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
M  CHG  4   1   1   2   1   8  -1  12  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22784

> <plate>
PLATE 003

> <well>
F7

> <supplier_cmpd_name>
Sodium etidronate

> <ctcr_id>
3258

> <supplier_cmpd_id>
T1210

> <smiles>
[Na+].[Na+].CC(O)([P](O)([O-])=O)[P](O)([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW86,"7414-83-7 (DISODIUM)","7414837 (DISODIUM)","sodium (1-hydroxyethane-1,1-diyl)bis(hydrogen phosphonate)","sodium (1hydroxyethane1,1diyl)bis(hydrogen phosphonate)",BCP9000614,Didronel,SCHEMBL1
515049,AKOS015892741,"Etidronate disodium",7414-83-7,7414837,"Sodium etidronate","Disodium etidronate","Sodium ethidronate","Sodium ethydron",T1210,1505537,Prestw-863,"ETIDRONATE DISODIUM","Etidronic 
acid, disodium salt"}

> <pdid>

> <targets>
{}

> <classes>
{"bone resorption inhibitor"}

> <pubchem_cids>
{42608872,78759292,23894}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    5.1422   -5.3703    0.0000 C   0  0
    4.1252   -6.4729    0.0000 C   0  0
    4.5720   -7.9048    0.0000 O   0  0
    2.6611   -6.1428    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 24 22  1  6
 24 13  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28  8  1  0
 28 12  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22785

> <plate>
PLATE 003

> <well>
F8

> <supplier_cmpd_name>
Hydrocortisone acetate

> <ctcr_id>
196

> <supplier_cmpd_id>
T1243

> <smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <pd_targets>
{HIF1A,SERPINA6,LMNA,AMPC,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Secreted protein","Other nuclear protein",Enzyme,Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear ho
rmone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Cell Cycle","Gene expression (Transcription)","Cellular responses to stress","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Cel
lular response to hypoxia","Metabolism of steroids","M Phase","Generic Transcription Pathway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Metabolism of steroid hormones
","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Glucocorticoid biosynthesis","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nucl
ear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"hydrocortisone acetate",50-03-3,50033,"Cortisol 21-acetate","Cortisol 21acetate",Cortell,"Hydrocortisone 21-acetate","Hydrocortisone 21acetate",Cortifoam,"Cortisol acetate",Lanacort,"Cortef acetate"
,Cortacream,Hydrocortisat,Abbocort,Bambicort,Biocortar,Chemysone,Cortaid,Epifoam,Hydrosone,Pabrac,T1243,SAM002264618,Prestw-1486,"Hydrocortisone acetate",CPD000653536}

> <pdid>
PD002303

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5744}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -7.8010    2.9932    0.0000 C   0  0
   -9.0964    0.7413    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 17  3  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22786

> <plate>
PLATE 003

> <well>
F9

> <supplier_cmpd_name>
Nabumetone

> <ctcr_id>
4397

> <supplier_cmpd_id>
T1258

> <smiles>
COc1ccc2cc(CCC(C)=O)ccc2c1

> <pd_targets>
{SMN1,MAPT,RORC,CYP3A4,LMNA,RAB9A,NPC1,TP53,KDM4E,CYP1A2,SLC6A2,MAOA,PTGS2,PTGS1}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein","Transcription factor",Enzyme,"Other nuclear protein",Transporter,Reader,"Nuclear receptor","Cytochrome P450",Hydrolase,Eraser,"Electrochemical transp
orter",Oxidoreductase,"Methyl-lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 1","SLC superfamily of sol
ute carriers","Tudor domain","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Jumonji domain-containing","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter fami
ly","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","SLC superfamily of solute carriers","Chromatin modifying enzymes","Catecholamine turnover","Eicosanoid turnover","1F. Ret
inoic acid-related orphans","CYP3 family","SLC65 NPC-type cholesterol transporters","1.14.11.- Histone demethylases","CYP1 family","SLC6 neurotransmitter transporter family",Cyclooxygenase,"Monoamine 
transporter subfamily"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System","Gene expression (Transcription)",Metabolism,"Cell Cycle","Signal Transduction","Transport of small molecules",Disease,"Metabolism of non-coding RNA","Transmissi
on across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of lipids",Mitotic,"Signaling by Rho GTPases","Plasma lipoprotein assembly",remodeling,"and clearance","Cell Cycle Checkpoint
s","Biological oxidations","Disorders of transmembrane transporters","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of
 specialized proresolving mediators (SPMs)","M Phase","Rho GTPase cycle","Plasma lipoprotein clearance","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","SLC transporter disord
ers","Fatty acid metabolism","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","RHOBTB GT
Pase Cycle","LDL clearance","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine Oxidase reactions","
Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase
","RHOBTB3 ATPase cycle","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of DPAn-3 SPMs","Synthesis of Prost
aglandins (PG) and Thromboxanes (TX)","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{nabumetone,42924-53-8,42924538,Relafen,4-(6-methoxynaphthalen-2-yl)butan-2-one,4(6methoxynaphthalen2yl)butan2one,Arthaxan,Nabumetona,Relifex,nabumeton,Listran,Relifen,4-(6-Methoxy-2-naphthyl)-2-butan
one,4(6Methoxy2naphthyl)2butanone,Consolan,Balmox,"Nabumetonum (INN-Latin)","Nabumetonum (INNLatin)",Nabumetonum,Nabuser,4-(6-Methoxy-2-napht,4(6Methoxy2napht,T1258,SAM002564225,1503650,Prestw-909,Nab
umetone,CPD000058835,NABUMETONE}

> <pdid>
PD000963

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{4409}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -4.0195    1.4524    0.0000 C   0  0
   -3.2716    2.7526    0.0000 C   0  0
   -1.9711    3.5001    0.0000 Cl  0  0
   -4.5497    3.5378    0.0000 Cl  0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22787

> <plate>
PLATE 003

> <well>
F10

> <supplier_cmpd_name>
Ciprofibrate

> <ctcr_id>
5959

> <supplier_cmpd_id>
T1264

> <smiles>
CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(O)=O

> <pd_targets>
{AMPC,BLM,LMNA,PPARA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor",Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subf
amily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle",Metabolism,"DNA Double-Strand Break Repair",Mitotic,"Metabolism of lipids","Homology Directed Repair","M Phase","Metabolism of steroids","HDR through Homologous Recombinatio
n (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Regulation of cholesterol biosynthesis by SREBP (SREBF)","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Ac
tivation of gene expression by SREBF (SREBP)","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiat
ion of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{RESTW107,Ciprofibrate,52214-84-3,52214843,"2-(4-(2,2-dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid","2(4(2,2dichlorocyclopropyl)phenoxy)2methylpropanoic acid",Lipanor,Ciprofibratum,Ciprofibrato
,Modalim,"2-(4-(2,2-Dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid","2(4(2,2Dichlorocyclopropyl)phenoxy)2methylpropanoic acid",Win-35833,Win35833,"WIN 35833","Propanoic acid",2-(4-(2,2(4(2,2,T126
4,Prestw-1076}

> <pdid>
PD001436

> <targets>
{PPAR}

> <classes>
{Cell Cycle/DNA Damage}

> <pubchem_cids>
{2763}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.0008   -6.0031    0.0000 O   0  0
   -0.0029   -7.5039    0.0000 C   0  0
   -1.3033   -8.2517    0.0000 C   0  0
    1.2946   -8.2566    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -6.0031    0.0000 C   0  0
   -6.4956   -5.2554    0.0000 O   0  0
   -5.1932   -7.5031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  2  0
 21 12  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  5  1  0
 24  9  2  0
 14 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22788

> <plate>
PLATE 003

> <well>
F11

> <supplier_cmpd_name>
Diacerein

> <ctcr_id>
4906

> <supplier_cmpd_id>
T1273

> <smiles>
CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(C)=O)c3C(=O)c12)C(O)=O

> <pd_targets>
{CASP7,CASP3,KDM4E,HTT,HPGD,TP53,ALDH1A1,RORC,GLD-1,NAAA,MAPT,ALD,HSP90AA1,HSP90AB1,PKM,MAPK1,KMT2A,MEN1,LMNA,PYK,ABCC4,NR1H3,NR1H2,ALOX5,CYP1A2,CYP3A4,CYP3A43,CYP3A5,CYP3A7,CYP2E1,CYP2C9,CYP2D6}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor","Other cytosolic protein","Other nuclear protein",Transporter,Protease,Eraser,Oxidoreductase,"Nuclear receptor",Hydrolase,K
inase,Reader,Transferase,"Primary active transporter","Cytochrome P450","Cysteine protease","Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"ATP-binding casset
te","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P450 family 2","Cysteine protease CD clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","CMGC protei
n kinase group","ABCC subfamily","Nuclear hormone receptor subfamily 1 group H","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 family 2E","Cytochrome P450 family 2C","Cytochr
ome P450 family 2D","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group H member 3","Cy
tochrome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 2E1","Cytochrome P450 2C9","Cytochrome P450 2D6","Cysteine protease C14A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Peptidases and proteinases","Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","Endocannabinoid turnover","2.7.1.4
0 Pyruvate kinases","Kinases (EC 2.7.x.x)","Heat shock proteins","ATP-binding cassette transporter family","Cytochrome P450","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","Prostagland
in synthases","1F. Retinoic acid-related orphans","<i>N</i>-Acylethanolamine turnover","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCC subfamily","1H. Liver X receptor-like receptors",Lipoxygena
ses,"CYP1 family","CYP2 family: drug metabolising subset","C14: Caspase","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Programmed Cell Death","Gene expression (Transcription)",Metabolism,"Cell Cycle","Neuronal System","Immune System",Hemostasis,"Metabolism of proteins",Apoptosis,"RNA Polymerase II Transcription","Me
tabolism of lipids","Cell Cycle Checkpoints","Biological oxidations","Transmission across Chemical Synapses","Metabolism of carbohydrates","Innate Immune System",Mitotic,"Platelet activation","signali
ng and aggregation","Post-translational protein modification","Intrinsic Pathway for Apoptosis","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Da
mage Checkpoints","Phase I - Functionalization of compounds","Neurotransmitter release cycle","Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","Toll-like Receptor
 Cascades","M Phase","Mitotic G2-G2/M phases","Response to elevated platelet cytosolic Ca2+",SUMOylation,"Apoptotic factor-mediated response","Transcriptional Regulation by MECP2","Biosynthesis of DHA
-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events",Glycolysis,"Toll Like Recepto
r 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","G2/M Transition","Platelet degranulation","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arrang
ed by substrate type","Cytochrome c-mediated apoptotic response","Regulation of MECP2 expression and activity","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","RUNX3 Regula
tes Immune Response and Cell Migration","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Centrosome maturation","SUMOylation of intracellular rec
eptors","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Activation of caspases through apoptosome-mediated cleavage","Stabilization of p53","Activation of AMPK downstream of NMDARs","MAP kinase activation"
,"Nuclear Envelope (NE) Reassembly","Loss of proteins required for interphase microtubule organization from the centrosome","Biosynthesis of DPAn-3-derived 13-series resolvins","Aromatic amines can be
 N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope 
(NE) Reformation","Loss of Nlp from mitotic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{IL1B}

> <broad_moa>
{"interleukin inhibitor"}

> <synonyms>
{Diacerein,13739-02-1,13739021,Diacetylrhein,Diacerhein,Artrodar,Fisiodar,"1,8-DIACETOXY-3-CARBOXYANTHRAQUINONE","1,8DIACETOXY3CARBOXYANTHRAQUINONE",DIACERIN,SF-277,SF277,"4,5-diacetyloxy-9,10-dioxoan
thracene-2-carboxylic acid","4,5diacetyloxy9,10dioxoanthracene2carboxylic acid",UNII-4HU6J11EL5,UNII4HU6J11EL5,"2-Anthracenecarboxylic acid","2Anthracenecarboxylic acid",4,5-bis(acetyloxy)-9,5bis(acet
yloxy)9,10,T1273,1502010,Prestw-1167}

> <pdid>
PD001435

> <targets>
{Interleukin Related}

> <classes>
{antiinflammatory,Immunology/Inflammation}

> <pubchem_cids>
{26248}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.7552   -9.1697    0.0000 Br  0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 O   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1813   -7.5478    0.0000 Br  0  0
    1.2449   -5.8157    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  3  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22789

> <plate>
PLATE 003

> <well>
G2

> <supplier_cmpd_name>
Benzbromarone

> <ctcr_id>
6114

> <supplier_cmpd_id>
T1274

> <smiles>
CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3

> <pd_targets>
{PLIN5,CYP2C19,AKR1C1,MAPT,HIF1A,SKA,ENV,RECA,EYA3,CYP2C9,KMT2A,MEN1,MAPK1,USP2,GROES,GROL,GUAB,PLIN1,SLC22A12,HSD17B10,ALD,ABCB11,S1PR1,LMNA,TSHR,CYP1A2,RECQL,ALDH1A1,DNAB,PA,PTPN1,HPGD,CYP2J2,CYP3A4
,NCOR2,PPARG,POLB,EYA2,HSPD1,HSPE1,MAPK14,SLC16A1,SLC22A6,ABCC2,ADORA3,ABCC1,HTR2B,SLC16A7,ABCC4,FFP,BIRC5,CALM1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Surface antigen","Epigenetic regulator","Unclassified protein",Transporter,"Membrane receptor","Other nuclear protein","Cytochrome P450",Oxido
reductase,Kinase,Hydrolase,Reader,Protease,"Electrochemical transporter","Primary active transporter","Family A G protein-coupled receptor",Phosphatase,"Nuclear receptor","Cytochrome P450 family 2",Br
omodomain,"Protein Kinase","Cysteine protease","SLC superfamily of solute carriers","ATP-binding cassette","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450
 family 1","Protein Phosphatase","Metallo protease","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","CMGC protein kinase group","Cysteine protease CA clan
","SLC22 family of organic cation and anion transporters","ABCB subfamily","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Cytochrome P450 family 1A","Tyrosine protein phosphatas
e","Metallo protease MAE clan","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C","SLC16 family of monocarboxylate transporters","ABCC subfamily","Nucleotide-like receptor (fam
ily A GPCR)","Monoamine receptor","Cytochrome P450 2C19","Cytochrome P450 2C9","CMGC protein kinase MAPK family","Cysteine protease C19 family","EDG receptor","Cytochrome P450 1A1","Metallo protease M
1 family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group C member 3","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily",Transfe
rase}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","Peptidases and proteinases","SLC superfamily of solute carriers","ATP-binding cassette transporter family","G protein-coupled 
receptors",Phosphatases,"Eicosanoid turnover","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","SLC22 family of organic cation and 
anion transporters","ABCB subfamily","Lysophospholipid (S1P) receptors","Glycoprotein hormone receptors","CYP1 family","Protein tyrosine phosphatases non-receptor type (PTPN)","Prostaglandin synthases
","CYP3 family","SLC16 family of monocarboxylate transporters","ABCC subfamily","Adenosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-
specific protease","Urate transporter","Organic anion transporters (OATs)","ERK subfamily","p38 subfamily","Other protein targets","Inhibitors of apoptosis (IAP) protein family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Cellular responses to external stimuli","DNA Repair","Immune System","Gene expression (Transcription)","Transport of small molecules","Signal Transduction","Cell Cycle",
Disease,Hemostasis,"Biological oxidations","Metabolism of lipids","Transmission across Chemical Synapses","Cellular responses to stress","DNA Double-Strand Break Repair","Innate Immune System","RNA Po
lymerase II Transcription","SLC-mediated transmembrane transport","Metabolism of amino acids and derivatives","Signaling by GPCR",Mitotic,"Infectious disease","Base Excision Repair","Disorders of tran
smembrane transporters","Platelet activation","signaling and aggregation","Phase I - Functionalization of compounds","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transm
ission","Cellular response to hypoxia","DNA Double Strand Break Response","Toll-like Receptor Cascades","Generic Transcription Pathway","Triglyceride metabolism","Transport of bile salts and organic a
cids","metal ions and amine compounds","Branched-chain amino acid catabolism","GPCR ligand binding","M Phase","Leishmania infection","Influenza Infection","Biosynthesis of specialized proresolving med
iators (SPMs)","Resolution of Abasic Sites (AP sites)","SLC transporter disorders","ABC transporter disorders","Fatty acid metabolism","Response to elevated platelet cytosolic Ca2+","Cytochrome P450 -
 arranged by substrate type","Bile acid and bile salt metabolism","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Rec
ruitment and ATM-mediated phosphorylation of repair and signaling proteins at DNA double strand breaks","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","Triglyceride catabol
ism","Organic cation/anion/zwitterion transport","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Ethanol oxidation","Export of Viral 
Ribonucleoproteins from Nucleus","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Defective SLC1
6A1 causes symptomatic deficiency in lactate transport (SDLT)","Defective ABCC2 causes DJS","Arachidonic acid metabolism","Platelet degranulation",Xenobiotics,"Synthesis of bile acids and bile salts",
"Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Organic anion transport","Lysosphingolipid and LPA receptors","Mitotic Anaphase","Ant
i-inflammatory response favouring Leishmania parasite infection","NEP/NS2 Interacts with the Cellular Export Machinery","MECP2 regulates neuronal receptors and channels","Biosynthesis of D-series reso
lvins","Fatty acids","Biosynthesis of maresins","PCNA-Dependent Long Patch Base Excision Repair","Nucleotide-like (purinergic) receptors","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Amine ligand
-binding receptors","CYP2E1 reactions","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Activation of AMPK downstream of NMDARs","MAP kinase activation","Regulation of TP53 Expressi
on and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines
 can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Adenosine P1 receptors","Serotonin receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation
 of TP53 Degradation","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated","Separation of Sister Chromat
ids","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{ABCC1}

> <broad_moa>
{"chloride channel blocker"}

> <synonyms>
{benzbromarone,3562-84-3,3562843,Desuric,Benzbromaron,Urinorm,Normurat,Uricovac,Minuric,Exurate,Hipurik,Azubromaron,Narcaricin,"L 2214-Labaz","L 2214Labaz","Uroleap (TN)","MJ 10061","Methanone, (3,5-d
ibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-","Methanone, (3,5dibromo4hydroxyphenyl)(2ethyl3benzofuranyl)",3,5-Dibromo-4-,5Dibromo4,T1274,NSC85433,SAM001246877,1505971,Prestw-370,"NSC 85433",Benzb
romarone,CPD000058310,BENZBROMARONE}

> <pdid>
PD000253

> <targets>
{}

> <classes>
{uricosuric}

> <pubchem_cids>
{2333}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 21  5  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22790

> <plate>
PLATE 003

> <well>
G3

> <supplier_cmpd_name>
Tanshinone I

> <ctcr_id>
1073

> <supplier_cmpd_id>
T2907

> <smiles>
Cc1coc2c3ccc4c(C)cccc4c3C(=O)C(=O)c12

> <pd_targets>
{CES2,MAPT,CES1,EED,EZH2,SUZ12,RAD51,ALD,RORC,PTPN6,POLB,PTPN11,BLM,PROTEASE,TGR,SKA,AKR1B1,EPAS1,HIF1A}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Transcription factor",Hydrolase,Writer,"Nuclear receptor",Phosphatase,Protease,Kinase,Oxidoreductase,"Protein methyltra
nsferase","Nuclear hormone receptor subfamily 1","Protein Phosphatase","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Tyrosine protein phosphatase","Cysteine protease PAC clan","N
uclear hormone receptor subfamily 1 group F member 3","Cysteine protease C3A subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Hydrolases,"Anti-infective targets","Nuclear hormone receptors","1.-.-.- Oxidoreductases","Viral protein targets","1F. Retinoic acid-related orphans","Corona
virus (CoV) proteins"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"DNA Repair","Gene expression (Transcription)","Immune System","Biological oxidations","Transmission across Chemical Synapses","Infectious disease","DNA Double-St
rand Break Repair","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Base Excision Repair","Innate Immune System","Metabolism of lipids","Phase I - Functionalization of compound
s","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Homology Directed Repair","Generic Transcription Pathway","Interferon Signaling","Resolution of Abasic Sites
 (AP sites)","Toll-like Receptor Cascades","Metabolism of steroids","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","HDR through Homologous Recombination (HRR) or Single 
Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Interferon alpha/beta signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Toll Like Receptor 4 (TL
R4) Cascade","Metabolism of steroid hormones","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Imm
une Response and Cell Migration","Regulation of IFNA signaling","PCNA-Dependent Long Patch Base Excision Repair","MyD88-independent TLR4 cascade","Pregnenolone biosynthesis","Activation of AMPK downst
ream of NMDARs","Replication of the SARS-CoV-1 genome","Homologous DNA Pairing and Strand Exchange","TRIF(TICAM1)-mediated TLR4 signaling","Presynaptic phase of homologous DNA pairing and strand excha
nge","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{IFNG}

> <broad_moa>
{"AP inhibitor"}

> <synonyms>
{"Tanshinone I",568-73-0,568730,"Tanshinone A","Tanshinon I",Tanshinone,"1,6-Dimethylphenanthro(1,2-b)furan-10,11-dione","1,6Dimethylphenanthro(1,2b)furan10,11dione",Tanshinone-I,TanshinoneI,UNII-03UU
H3J385,UNII03UUH3J385,C18H12O3,"1,6-dimethylnaphtho(1,2-g)(1)benzofuran-10,11-dione","1,6dimethylnaphtho(1,2g)(1)benzofuran10,11dione",MLS000697676,03UUH3J385,1,6-Dimethyl-phenan,6Dimethylphenan,T2907
,S2364}

> <pdid>
PD071636

> <targets>
{Others,Phospholipase}

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

> <pubchem_cids>
{114917}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    1.3092    5.2494    0.0000 C   0  0  1  0  0  0
    0.0127    6.0039    0.0000 O   0  0
    2.6108    5.9949    0.0000 C   0  0  2  0  0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0  1  0  0  0
    5.2080    5.9891    0.0000 C   0  0
    5.2111    7.4890    0.0000 O   0  0
    3.9020    3.7405    0.0000 O   0  0
    2.6004    2.9949    0.0000 C   0  0  1  0  0  0
    2.5984    1.4941    0.0000 O   0  0
    3.8966    0.7411    0.0000 C   0  0
    3.8968   -0.7589    0.0000 C   0  0
    5.1959   -1.5089    0.0000 C   0  0
    5.1959   -3.0089    0.0000 O   0  0
    6.4949   -0.7588    0.0000 C   0  0
    7.7962   -1.5065    0.0000 C   0  0
    7.7989   -3.0065    0.0000 O   0  0
    9.0948   -0.7542    0.0000 C   0  0
   10.3962   -1.5019    0.0000 C   0  0
   11.6948   -0.7495    0.0000 C   0  0
   12.9966   -1.4949    0.0000 C   0  0
   14.2930   -0.7404    0.0000 C   0  0
   14.2877    0.7596    0.0000 C   0  0
   15.5841    1.5141    0.0000 O   0  0
   12.9860    1.5051    0.0000 C   0  0
   11.6896    0.7505    0.0000 C   0  0
    6.4948    0.7412    0.0000 C   0  0
    7.7938    1.4912    0.0000 O   0  0
    5.1957    1.4911    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15  6  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 21 33  1  0
 33 34  1  0
 33 35  2  0
 35 17  1  0
  4 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40  2  1  0
 40 41  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22791

> <plate>
PLATE 003

> <well>
G4

> <supplier_cmpd_name>
Naringin dihydrochalcone

> <ctcr_id>
7493

> <supplier_cmpd_id>
T2761

> <smiles>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)[C@H](O)[C@H](O)[C@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{"naringin dihydrochalcone",18916-17-1,18916171,UNII-7233QDO0QW,UNII7233QDO0QW,7233QDO0QW,"FEMA no. 4495",naringin-dihydrochalcone,naringindihydrochalcone,"EC 700-320-7","EC 7003207",SCHEMBL3119273,"P
hloretin, 4'-(2-O-alpha-L-rhamno-beta-D-glucopyranoside)","Phloretin, 4'(2OalphaLrhamnobetaDglucopyranoside)",HY-N0119,HYN0119,"naringin dihydrochalco",S2389,"Naringin Dihydrochalcone",Naringin}

> <pdid>
PD021641

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9894584}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1976    2.9829    0.0000 C   0  0
    5.1903    1.4821    0.0000 C   0  0
    6.4859    0.7245    0.0000 C   0  0
    6.4808   -0.7755    0.0000 C   0  0
    7.7772   -1.5300    0.0000 C   0  0
    9.0789   -0.7845    0.0000 C   0  0
   10.3753   -1.5390    0.0000 O   0  0
    9.0841    0.7155    0.0000 C   0  0
    7.7877    1.4700    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 12 22  2  0
 22  7  1  0
  5 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27  3  1  0
 27 28  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22792

> <plate>
PLATE 003

> <well>
G5

> <supplier_cmpd_name>
Piceid

> <ctcr_id>
5940

> <supplier_cmpd_id>
T2938

> <smiles>
OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
{MAPT,KDM4E,MAPK1,AKR1B1,PRKCZ,GAA,POLB}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Hydrolase,"Lysine demethylase","Protein Kinase","Jumonji domain-containing","CMGC protein kinase group","AGC prote
in kinase group","CMGC protein kinase MAPK family","AGC protein kinase PKC family","CMGC protein kinase ERK1","AGC protein kinase PKC iota subfamily"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","3.2.1.- Glycosidases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Co
ntaining PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","ERK subfamily","Iota subfamily"}

> <pathway_reactome>
{"Neuronal System","Immune System",Metabolism,"Signal Transduction",Disease,"DNA Repair","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids","Signaling by Nuclear Rec
eptors","Diseases of metabolism","Base Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Metabolism of steroids","ESR-mediated signaling
","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid horm
ones","Extra-nuclear estrogen signaling","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Post NMDA receptor activation events","MyD88 cascad
e initiated on plasma membrane","Pregnenolone biosynthesis","Estrogen-stimulated signaling through PRKCZ","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excision Repair","Act
ivation of AMPK downstream of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ICAM1}

> <broad_moa>
{"ICAM1 expression inhibitor"}

> <synonyms>
{Polydatin,Piceid,65914-17-2,65914172,"65914 17 2",Trans-Piceid,TransPiceid,"Trans Piceid",27208-80-6,27208806,"27208 80 6","3,4,5-Trihydroxystilbene-3-beta-monoglucoside","3,4,5Trihydroxystilbene3bet
amonoglucoside",3,4,"5 Trihydroxystilbene 3 beta",S2391,SAM001246720,Quercetin(Sophoretin),CPD000466371}

> <pdid>
PD001688

> <targets>
{"PI3K / PKC / Src-bcr-Abl",Apoptosis,Autophagy,Mitophagy}

> <classes>
{Apoptosis,Autophagy}

> <pubchem_cids>
{5281718}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 27  0  0  1  0            999 V2000
    2.8072    3.3475    0.0000 C   0  0
    1.3212    3.5516    0.0000 O   0  0
    0.4000    2.3700    0.0000 C   0  0
   -1.3200    2.3700    0.0000 C   0  0
   -1.8800    1.2700    0.0000 C   0  0  2  0  0  0
   -1.8800   -1.6000    0.0000 C   0  0  2  0  0  0
   -0.4900   -1.3900    0.0000 C   0  0
    0.6400   -1.9000    0.0000 C   0  0
    2.1400   -2.0600    0.0000 C   0  0
    3.0300   -0.8600    0.0000 C   0  0
    2.4400    0.5100    0.0000 C   0  0
    3.3408    1.7104    0.0000 O   0  0
    4.8301    1.5314    0.0000 C   0  0
    0.9400    0.6800    0.0000 C   0  0
    0.5439    1.5982    0.0000 O   0  0
    0.0400   -0.5200    0.0000 C   0  0
   -1.3800    0.0000    0.0000 C   0  0  1  0  0  0
   -2.6800   -0.9700    0.0000 C   0  0
   -3.9200   -1.1100    0.0000 C   0  0
   -2.9700   -2.4500    0.0000 N   0  0
   -3.1881   -3.9341    0.0000 C   0  0
    0.2000    0.0000    0.0000 C   0  0
    0.8600    1.1200    0.0000 C   0  0
    1.8560    1.0302    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16  8  1  0
 17 16  1  1
 17  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  6  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23  3  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22793

> <plate>
PLATE 003

> <well>
G6

> <supplier_cmpd_name>
Sinomenine hydrochloride

> <ctcr_id>
3742

> <supplier_cmpd_id>
T2921

> <smiles>
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{Sinomenine,115-53-7,115537,Cucoline,Kukoline,Coculine,"Sabianine A","CCRIS 1550",UNII-63LT81K70N,UNII63LT81K70N,CHEBI:9163,CHEMBL248095,63LT81K70N,SNM,SR-05000002170,SR05000002170,"EINECS 204-094-6",
"EINECS 2040946","BRN 0095280","Sinomenine,(S)","Sinomenine (Cucoline)",Spectrum2_001242,Spectrum2001242,Spectrum2-001242,"Spectrum2 001242",Spectrum3,T2726,T2921,NSC785175,1505253,"Sinomenine hydroch
loride",SINOMENINE}

> <pdid>
PD000544

> <targets>
{Apoptosis,Autophagy,NF-ºB,Opioid Receptor}

> <classes>
{antiinflammatory,LD50 (po) 580 mg/kg,(ip) 285 mg/kg(mouse),analgesic,weak abortifacient,immunosuppressant,Apoptosis,Autophagy,GPCR/G Protein,Neuronal Signaling,NF-ºB}

> <pubchem_cids>
{5459308}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
 19 20  1  0
 20  9  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22794

> <plate>
PLATE 003

> <well>
G7

> <supplier_cmpd_name>
Biochanin A

> <ctcr_id>
2526

> <supplier_cmpd_id>
T2859

> <smiles>
COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

> <pd_targets>
{CYP19A1,CYP1B1,CA7,FABZ,CA12,CBR1,HSD17B2,SMN1,RORC,HPGD,KMT2A,MEN1,RECQL,MAPT,HIF1A,ALDH1A1,ALOX12,MAOA,MAOB,MAPK1,CA4,KDM4E,CYP2C19,FFP,NPC1,RELA,HSD17B3,EGFR,LOX1.1,LMNA,HSD17B10,FTL,TP53,CYP3A4,R
AB9A,CYP2D6,DRD5,AKR1B10,ESRRG,ESRRB,ESRRA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Transporter,"Other nuclear protein","Unclassified protein","Membrane receptor","Cytochrome P450",Lyase,Oxidoreductase,Re
ader,"Nuclear receptor",Kinase,Eraser,Transferase,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450 family 19","Cytochrome P450 family 1","Methyl-lysine/arginine binding protein","Nucle
ar hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Lysine demethylase","Cytochrome P450 family 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Nuclear hormone rece
ptor subfamily 3","Cytochrome P450 family 19A","Cytochrome P450 family 1B","Tudor domain","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Jumonji domain-containing","Cytoch
rome P450 family 2C","TK protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Monoamine receptor","Nuclear hormone receptor subfamily 3 group B","Cytochrome P450 19A1","Cytoc
hrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 2C19","Tyrosine protein kinase EGFR family","Cytochrome P450 3A4","Cytochrome
 P450 2D6","Dopamine receptor","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group B member 2","Nuclear hormone receptor subfamily 3 group B member 1","
CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Carbonic anhydrases","Eicosanoid turnover","1.-.-.- Oxidoreductases","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes"
,"SLC superfamily of solute carriers","Catalytic receptors","G protein-coupled receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP1 family","Prostaglandin synthases","1F. Retinoic acid-relate
d orphans",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","SLC65 NPC-type cholesterol transporters","Receptor ki
nases","CYP3 family","Dopamine receptors","3B. Estrogen-related receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","ERK subfamily","Receptor tyrosine kinases (RTKs)","T
ype I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{Metabolism,"Metabolism of RNA","Gene expression (Transcription)","Neuronal System","Cellular responses to external stimuli","Immune System","Transport of small molecules","Signal Transduction","Cell 
Cycle","Vesicle-mediated transport",Disease,"Biological oxidations","Reversible hydration of carbon dioxide","Metabolism of lipids","Metabolism of non-coding RNA","RNA Polymerase II Transcription","Tr
ansmission across Chemical Synapses","Cellular responses to stress","Innate Immune System","O2/CO2 exchange in erythrocytes","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by GPCR
",Mitotic,"Metabolism of amino acids and derivatives","Membrane Trafficking","Cell Cycle Checkpoints","Signaling by Rho GTPases","Infectious disease","Metabolism of vitamins and cofactors","Phase I - 
Functionalization of compounds","Fatty acid metabolism","Metabolism of steroids","snRNP Assembly","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotran
smitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Plasma lipoprotein cleara
nce","GPCR downstream signalling","M Phase","Branched-chain amino acid catabolism","trans-Golgi Network Vesicle Budding","G1/S DNA Damage Checkpoints","Rho GTPase cycle","Leishmania infection","Metabo
lism of fat-soluble vitamins","Cytochrome P450 - arranged by substrate type","Arachidonic acid metabolism","Metabolism of steroid hormones","Transcriptional regulation by RUNX3","Biosynthesis of DHA-d
erived SPMs","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","T
oll Like Receptor 5 (TLR5) Cascade","LDL clearance","Fatty acyl-CoA biosynthesis","G alpha (q) signalling events","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","p53-Dependent 
G1/S DNA damage checkpoint","RHOBTB GTPase Cycle","Leishmania parasite growth and survival","Retinoid metabolism and transport","Nuclear Receptor transcription pathway","Transcriptional regulation by 
RUNX2","Endogenous sterols","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Estrogen biosynthesis","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","
Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane",Xenobiotics,"Synthesis of very long-chain fatty acyl-CoAs","Gastrin-CREB signalling pat
hway via PKC and MAPK","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","RHOBTB3 ATPase cycle","Anti-inflammatory response favouring Leishmania parasite infection",
"Regulation of RUNX2 expression and activity","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","MAP kinase activation","CYP2E1 reactions","TAK1 activates NFkB by pho
sphorylation and activation of IKKs complex","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-infl
ammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targ
ets","ERKs are inactivated"}

> <broad_targets>
{CYP19A1,ESRRA,ESRRB,ESRRG,FASN}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{491-80-5,491805,Biochanin,4'-Methylgenistein,4'Methylgenistein,"5,7-Dihydroxy-4'-methoxyisoflavone","5,7Dihydroxy4'methoxyisoflavone","5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one","5,7Dihydrox
y3(4methoxyphenyl)4Hchromen4one",olmelin,Pratensol,4-Methylgenistein,4Methylgenistein,"Genistein 4-methyl ether","Genistein 4methyl ether",4H-1-Benzopyran-4-one,4H1Benzopyran4one,5,7-dihydroxy-3-(4-m,
7dihydroxy3(4m,T2859,S2377,"Biochanin A"}

> <pdid>
PD001613

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5280373}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 85 95  0  0  1  0            999 V2000
   14.2895   -0.7337    0.0000 C   0  0  1  0  0  0
   14.2854    0.7663    0.0000 C   0  0  1  0  0  0
   15.5823    1.5200    0.0000 C   0  0  2  0  0  0
   16.8835    0.7736    0.0000 C   0  0  1  0  0  0
   16.8877   -0.7264    0.0000 C   0  0  2  0  0  0
   15.5908   -1.4800    0.0000 O   0  0
   18.1911   -1.4704    0.0000 C   0  0
   18.1993   -2.9704    0.0000 O   0  0
   18.1804    1.5273    0.0000 O   0  0
   15.5781    3.0200    0.0000 O   0  0
   13.4180    1.2639    0.0000 O   0  0
   12.9904   -1.4852    0.0000 O   0  0
   11.6896   -0.7366    0.0000 C   0  0  2  0  0  0
   10.3900   -1.4858    0.0000 C   0  0  2  0  0  0
    9.0914   -0.7350    0.0000 C   0  0  1  0  0  0
    9.0924    0.7651    0.0000 O   0  0
   10.3920    1.5142    0.0000 C   0  0  1  0  0  0
   11.6905    0.7634    0.0000 C   0  0  2  0  0  0
   12.5569    1.2628    0.0000 O   0  0
   10.3898    3.0151    0.0000 C   0  0
   11.6873    3.7677    0.0000 O   0  0
    7.7927   -1.4872    0.0000 O   0  0
    6.4914   -0.7394    0.0000 C   0  0  1  0  0  0
    5.1923   -1.4894    0.0000 C   0  0  1  0  0  0
    3.8933   -0.7392    0.0000 O   0  0
    3.8934    0.7608    0.0000 C   0  0  1  0  0  0
    5.1925    1.5107    0.0000 C   0  0  2  0  0  0
    6.4915    0.7606    0.0000 C   0  0  2  0  0  0
    7.7898    1.5136    0.0000 O   0  0
    7.7877    3.0144    0.0000 C   0  0  1  0  0  0
    6.4892    3.7654    0.0000 C   0  0  1  0  0  0
    6.4902    5.2654    0.0000 C   0  0  2  0  0  0
    7.7898    6.0145    0.0000 C   0  0  1  0  0  0
    9.0883    5.2636    0.0000 C   0  0
    9.0873    3.7636    0.0000 O   0  0
    7.7908    7.5145    0.0000 O   0  0
    5.1917    6.0163    0.0000 O   0  0
    5.6228    3.2660    0.0000 O   0  0
    5.1926    3.0107    0.0000 O   0  0
    2.5922    1.5086    0.0000 C   0  0
    1.2942    0.7569    0.0000 O   0  0
    5.1952   -2.9902    0.0000 O   0  0
    3.8974   -3.7440    0.0000 C   0  0  1  0  0  0
    3.8982   -5.2440    0.0000 C   0  0  2  0  0  0
    2.5996   -5.9947    0.0000 O   0  0
    1.3000   -5.2454    0.0000 C   0  0  2  0  0  0
    1.2993   -3.7454    0.0000 C   0  0  1  0  0  0
    2.5980   -2.9947    0.0000 C   0  0  1  0  0  0
    2.5974   -1.9947    0.0000 O   0  0
   -0.0001   -2.9961    0.0000 O   0  0
    0.0022   -5.9992    0.0000 O   0  0
    0.0051   -7.5000    0.0000 C   0  0  2  0  0  0
    1.3072   -8.2448    0.0000 C   0  0
    1.3131   -9.7448    0.0000 C   0  0  2  0  0  0
    2.6152  -10.4896    0.0000 C   0  0
    2.6211  -11.9896    0.0000 C   0  0
    1.3251  -12.7448    0.0000 C   0  0  1  0  0  0
    1.3311  -14.2448    0.0000 C   0  0  2  0  0  0
    2.4307  -15.2570    0.0000 C   0  0  1  0  0  0
    1.8173  -16.6258    0.0000 C   0  0  2  0  0  0
    2.1260  -18.0917    0.0000 O   0  0
    0.8251  -18.8386    0.0000 C   0  0  1  0  0  0
   -0.2872  -17.8322    0.0000 C   0  0  2  0  0  0
    0.3259  -16.4654    0.0000 C   0  0  2  0  0  0
    0.0350  -15.0000    0.0000 C   0  0  1  0  0  0
   -1.2670  -14.2551    0.0000 C   0  0
   -1.2730  -12.7551    0.0000 C   0  0
    0.0231  -12.0000    0.0000 C   0  0  2  0  0  0
    0.0171  -10.5000    0.0000 C   0  0  1  0  0  0
   -1.2849   -9.7552    0.0000 C   0  0
   -1.2909   -8.2552    0.0000 C   0  0  1  0  0  0
   -2.5929   -7.5104    0.0000 O   0  0
   -1.2789  -11.2552    0.0000 C   0  0
   -1.1827  -15.8759    0.0000 C   0  0
   -1.7552  -18.1402    0.0000 C   0  0
    1.3419  -20.2956    0.0000 C   0  0
    0.4259  -21.4834    0.0000 C   0  0
   -1.0608  -21.2840    0.0000 C   0  0  2  0  0  0
   -1.6314  -19.8968    0.0000 C   0  0
   -0.7154  -18.7090    0.0000 O   0  0
   -1.9768  -22.4718    0.0000 C   0  0
    3.9000  -14.9549    0.0000 O   0  0
    5.1999   -5.9911    0.0000 C   0  0
    6.4975   -5.2385    0.0000 O   0  0
   10.3894   -2.4858    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  7  8  1  0
  4  9  1  6
  3 10  1  1
  2 11  1  6
  1 12  1  1
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  6
 17 20  1  6
 20 21  1  0
 15 22  1  6
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  1  6
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 33 36  1  6
 32 37  1  1
 31 38  1  6
 27 39  1  1
 26 40  1  6
 40 41  1  0
 24 42  1  6
 43 42  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 43  1  0
 48 49  1  1
 47 50  1  6
 46 51  1  1
 52 51  1  6
 52 53  1  0
 54 53  1  6
 54 55  1  0
 55 56  1  0
 57 56  1  1
 58 57  1  6
 58 59  1  0
 59 60  1  0
 60 61  1  6
 62 61  1  1
 62 63  1  0
 64 63  1  6
 64 60  1  0
 64 65  1  0
 65 58  1  0
 65 66  1  0
 66 67  1  0
 68 67  1  6
 68 57  1  0
 68 69  1  0
 69 54  1  0
 69 70  1  0
 70 71  1  0
 71 52  1  0
 71 72  1  1
 69 73  1  6
 65 74  1  6
 63 75  1  1
 62 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 62  1  0
 78 81  1  1
 59 82  1  6
 44 83  1  1
 83 84  1  0
 14 85  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22795

> <plate>
PLATE 003

> <well>
G8

> <supplier_cmpd_name>
Digitonin

> <ctcr_id>
11036

> <supplier_cmpd_id>
T2721

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)CO)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O
)O[C@@H]1C[C@@H]2CC[C@H]3[C@@H]4[C@@H]([C@@H]5O[C@@]6([C@H]([C@@H]5[C@]4(CC[C@@H]3[C@]2(C[C@H]1O)C)C)C)CC[C@H](CO6)C)O)CO)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Digitonin,11024-24-1,11024241,Digitin,"Digitogenin, glycoside",UNII-KOO5CM684H,UNIIKOO5CM684H,KOO5CM684H,Digitonine,C56H92O29,MFCD00077729,NSC23471,"EINECS 234-255-6","EINECS 2342556","NSC 23471","BR
N 0078654",AI3-44893,AI344893,"5-19-03-00603 (Beilstein Handbook Reference)","5190300603 (Beilstein Handbook Reference)","~50 (TL",T2721}

> <pdid>
PD002290

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6474107}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971    3.7500    0.0000 O   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.8067    5.2164    0.0000 C   0  0
   -8.2985    5.3732    0.0000 C   0  0  1  0  0  0
   -8.9086    4.0029    0.0000 O   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -9.0503    6.6692    0.0000 C   0  0
   -8.3026    7.9695    0.0000 C   0  0
  -10.5503    6.6670    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  2  0
 21 19  1  6
 21  8  1  0
 21 22  1  0
 22  5  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 13 27  1  1
 27 28  1  0
 27 29  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22796

> <plate>
PLATE 003

> <well>
G9

> <supplier_cmpd_name>
Rotenone

> <ctcr_id>
5504

> <supplier_cmpd_id>
T2970

> <smiles>
COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C

> <pd_targets>
{CYP2C19,ALDH1A1,BLM,CYP3A4,CYBA,TSHR,MT-ND1,NDUFAB1,NDUFV1,LMNA,RORC,GMNN,RECQL,TDP1,FTL,PMP22,LEF,POLB,KDM4E,NPSR1,MT-ND4,MAPT,NS1,CYP2C9,HTR6,MTOR,ABCB11,FFP,HPGD,MAPK1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor","Other nuclear protein","Transcription factor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Cytochrome P450",Oxidoreductase,"Transme
mbrane 1-electron transfer carriers","Family A G protein-coupled receptor","Nuclear receptor",Hydrolase,Protease,Eraser,Kinase,"Primary active transporter",Transferase,"Cytochrome P450 family 2","Cyto
chrome P450 family 3","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cysteine protease","Metallo protease","Lysine demethylase","Small molecule receptor (family A GPCR)","P
rotein Kinase","ATP-binding cassette","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Metall
o protease MAE clan","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Monoamine receptor","Atypical protein kinase group","ABCB subfamily","CMGC protein kinase group","Cytochrome 
P450 2C19","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Metallo protease M34 family","Neuropeptide receptor","Cytochrome P450 2C9","Ser
otonin receptor","Atypical protein kinase PIKK family","CMGC protein kinase MAPK family","Atypical protein kinase FRAP subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter famil
y","Eicosanoid turnover","CYP2 family: drug metabolising subset","CYP3 family","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","Neuropeptide S rec
eptor","5-Hydroxytryptamine receptors",Atypical,"ABCB subfamily","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Phosphatidyl inositol 3' kinase-related kinases (PIKK) famil
y","Mitogen-activated protein kinases (MAP kinases)","FRAP subfamily","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"DNA Repair",Disease,"Cell Cycle","Gene expression (Transcription)","Vesicle-mediated transport","Developmental Biology","Neuronal System","Immune System","Biological oxidations","DNA Doub
le-Strand Break Repair","Metabolism of lipids","Infectious disease","The citric acid (TCA) cycle and respiratory electron transport",Mitotic,"RNA Polymerase II Transcription","Membrane Trafficking","N
ervous system development","Base Excision Repair","Transmission across Chemical Synapses","Innate Immune System","Phase I - Functionalization of compounds","Homology Directed Repair","Biosynthesis of 
specialized proresolving mediators (SPMs)","Leishmania infection","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","M Phase","Gen
eric Transcription Pathway","Mitotic G1 phase and G1/S transition","Nonhomologous End-Joining (NHEJ)","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated initiation of Schwann cell myelinat
ion","Uptake and actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Toll-like Receptor Cas
cades","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania p
arasite growth and survival","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","G1/S Transition","Golgi Associated Vesicle Biogenesis","Uptake and function of anthrax toxins","Res
olution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Bile acid and bile salt metaboli
sm","Toll Like Receptor 5 (TLR5) Cascade",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Comp
lex I biogenesis","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Activation of the pre-replicative complex","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA recept
or activation events","Regulation of TP53 Activity","Synthesis of bile acids and bile salts","Biosynthesis of D-series resolvins","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Homol
ogous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream o
f NMDARs","Regulation of TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","Presynaptic phase of homologous DNA pairing an
d strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{rotenone,83-79-4,83794,Dactinol,Paraderil,Barbasco,(-)-Rotenone,()Rotenone,Tubatoxin,Derrin,(-)-cis-Rotenone,()cisRotenone,Derris,Rotenon,"Cube root",Nicouline,Rotocide,Noxfish,Ronone,Canex,Deril,"Li
quid Derris",Cube-Pulver,CubePulver,Dri-Kil,DriKil,Rotessenol,Noxfire,Rotefive,Rotefour,Roten,T2970,NSC26258,200013,"NSC 26258",Rotenone,ROTENONE,CUBE}

> <pdid>
PD002240

> <targets>
{Apoptosis,Autophagy,Mitochondrial Metabolism}

> <classes>
{mitochondrial poison,antineoplastic,acaricide,ectoparasiticide,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6758}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  2  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22797

> <plate>
PLATE 003

> <well>
G10

> <supplier_cmpd_name>
Deoxycholic acid

> <ctcr_id>
5839

> <supplier_cmpd_id>
T2965

> <smiles>
CC(CCC(O)=O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <pd_targets>
{FPR1,GPBAR1,KSI,NR1H4,SLC10A2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Transporter,Protease,"Family A G protein-coupled receptor",Isomerase,"Nuclear receptor","Electrochemical transporter","Cysteine protease","Peptide re
ceptor (family A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cysteine protease CA clan","N-formyl methionyl peptide re
ceptor","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","SLC10 family of sodium-bile acid co-transporters","Cysteine protease C1A family","Steroid-like liga
nd receptor","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Formylpeptide receptors","Bile acid receptor","1H. Liver X receptor-like recepto
rs","SLC10 family of sodium-bile acid co-transporters"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Signaling by GPCR","Infectious disease","Metabolism of lipids","GPCR ligand binding","Leishmania infection","Metabolism of steroids","Class A/1 (Rhodopsin-li
ke receptors)","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Peptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","S
ynthesis of bile acids and bile salts","Recycling of bile acids and salts","Formyl peptide receptors bind formyl peptides and many other ligands","ADORA2B mediated anti-inflammatory cytokines producti
on","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{FPR1,GPBAR1}

> <broad_moa>
{"biliverdin reductase A activator","G protein-coupled receptor agonist"}

> <synonyms>
{Spectrum_000629,Spectrum000629,Spectrum-000629,"Spectrum 000629",SpecPlus_000338,SpecPlus000338,SpecPlus-000338,"SpecPlus 000338",Spectrum2_000356,Spectrum2000356,Spectrum2-000356,"Spectrum2 000356",
Spectrum3_000110,Spectrum3000110,Spectrum3-000110,"Spectrum3 000110",Spectrum4_001389,Spectrum4001389,Spectrum4-001389,"Spectrum4 001389",Spectrum5_000098,Spectrum5000098,Spectrum5-000098,"Spectrum5 0
00098",BSPBio_001700,BSPBio001700,BSPBio-001700,"BSPBio 001700",KBioGR_001718,KBioGR001718,KBioGR-001718,"KBioGR 001718",KBioSS_001109,KBioSS001109,KBioSS-001109,"KBioSS 001109",SPECTRUM100566,DivK1c_
006434,DivK1c006434,DivK1c-006434,"DivK1c 006434",SPBio_000451,SPBio000451,SPBio-000451,"SPBio 000451",SCHEMBL14188098,KBio1_001378,KBio1001378,KBio1-001378,"KBio1 001378",KBio2_001109,KBio2001109,KBi
o2-001109,"KBio2 001109",KBio2_0036,KBio20036,KBio2-0036,"KBio2 0036",T2965,100566,"Deoxycholic acid","DEOXYCHOLIC ACID"}

> <pdid>
PD002269

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708651}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 12  0  0  1  0            999 V2000
    7.5987    0.0016    0.0000 Cl  0  5
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.0987    0.0016    0.0000 H   0  3
  3  2  1  6
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  3  1  0
 12 13  1  1
M  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22798

> <plate>
PLATE 003

> <well>
G11

> <supplier_cmpd_name>
Glucosamine hydrochloride

> <ctcr_id>
4298

> <supplier_cmpd_id>
T2941

> <smiles>
[Cl-].N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.[H+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL1B}

> <broad_moa>
{"glycosylated protein precursor"}

> <synonyms>
{"glu-cosamine hydrochloride","glucosamine hydrochloride","3h-glucosamine hydrochloride","3hglucosamine hydrochloride",SCHEMBL21212,SPECTRUM1500316,HMS1920B13,Pharmakon1600-01500316,Pharmakon160001500
316,CCG-39600,CCG39600,NSC757051,NSC-757051,T4869,T4884,T0591,T0887,T4812,T0592,1500316,D-(+)-ALLOSE,±-D-Glucose,Alpha-D-galactose,D(+)-Glucose,D-Mannose,Mannose,"GLUCOSAMINE HYDROCHLORIDE"}

> <pdid>
PD159046

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{9859210,11031243}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  5  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22799

> <plate>
PLATE 003

> <well>
H2

> <supplier_cmpd_name>
Alizarin

> <ctcr_id>
1202

> <supplier_cmpd_id>
T2949

> <smiles>
Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O

> <pd_targets>
{MAOA,MAPT,BCL2,RECQL,KDM4E,ALOX15,CYP3A4,DYRK1A,ALDH1A1,HPGD,GAG-POL,MCL1,APEX1,MAPK1,HSD17B10,CYP1B1,IMPA1,ALOX12}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Ion channel","Epigenetic regulator",Oxidoreductase,"Other ion channel",Eraser,"Cytochrome P450",Kinase,Transferase,Hydrolase,"Miscellaneous ion channel","Lysine deme
thylase","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 1","Bcl-2 family","Jumonji domain-containing","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 fami
ly 1B","Cytochrome P450 3A4","CMGC protein kinase DYRK family","CMGC protein kinase MAPK family","Cytochrome P450 1B1","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Catecholamine turnover","B-cell lymphoma 2 (Bcl-2) protein family","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Inosi
tol phosphate turnover","1.14.11.- Histone demethylases",Lipoxygenases,"CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CYP1 family","Inositol monophosphatase",
"Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Mitogen-activated protein kinases (MAP kinases)","Dyrk1 subfamily","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Immune System","Cell Cycle",Disease,"DNA Repair","Biological oxidations","Transmission across Chemical Synapses","Innate Immune System","Metabolism of lipids",Mitotic,"I
nfectious disease","Cytokine Signaling in Immune system","Base Excision Repair","Metabolism of amino acids and derivatives","Inositol phosphate metabolism","Phase I - Functionalization of compounds","
Neurotransmitter receptors and postsynaptic signal transmission","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Mitotic G1 phase and G1/S transition","HIV Infection","Signaling by Interleukins","Resolution of Abasic Sites (AP sites)","Toll-like Receptor Cascades","Branched-chain amino acid 
catabolism","Synthesis of IP2",IP,"and Ins in the cytosol","Amine Oxidase reactions","Activation of NMDA receptors and postsynaptic events",Inflammasomes,"Biosynthesis of DPA-derived SPMs","Biosynthes
is of DHA-derived SPMs","G0 and Early G1","Ethanol oxidation","HIV Life Cycle","Interleukin-4 and Interleukin-13 signaling","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Post NMDA receptor activation events
","The NLRP1 inflammasome","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Early Phase of HIV Life Cycle","PCNA-Dependent Long Patch Base Excision Repair
","MyD88 cascade initiated on plasma membrane","Endogenous sterols","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SP
Ms","Integration of provirus","MAP kinase activation","Biosynthesis of DPAn-3-derived maresins","2-LTR circle formation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs
 are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Mordant Red 11","1,2-Dihydroxyanthraquinone","1,2Dihydroxyanthraquinone",Alizarin,72-48-0,72480,"1,2-dihydroxyanthracene-9,10-dione","1,2dihydroxyanthracene9,10dione","Alizarin Red","Alizarin B","Tu
rkey Red","1,2-Anthraquinonediol","1,2Anthraquinonediol",ALIZARINE,"1,2-Dihydroxy-9,10-anthracenedione","1,2Dihydroxy9,10anthracenedione",Alizarina,"Alizarine Red",Alizari,T2949,210850,ALIZARIN}

> <pdid>
PD002137

> <targets>
{}

> <classes>
{antimutagen}

> <pubchem_cids>
{6293}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.1061   -2.5853    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22800

> <plate>
PLATE 003

> <well>
H3

> <supplier_cmpd_name>
Cortodoxone

> <ctcr_id>
235

> <supplier_cmpd_id>
T2748

> <smiles>
CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C(=O)CO

> <pd_targets>
{SERPINA6,SHBG,PMP22,FFP,CYP3A4,CHRM1,HSD17B10,BLM,LMNA}

> <pathway_gtopdb>
{"Secreted protein","Unclassified protein",Enzyme,"Membrane receptor","Other nuclear protein",Transferase,"Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450 family
 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Monoamine receptor","Cytochrome P450 3A4","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Signal Transduction","DNA Repair","Cell Cycle","Metabolism of lipids","Nervous system development","Signaling by GPCR","Metabolism of amino acids and derivatives",
"DNA Double-Strand Break Repair",Mitotic,"Metabolism of steroids","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR lig
and binding","Branched-chain amino acid catabolism","Homology Directed Repair","M Phase","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Glucocorticoid biosynthesis","Biosynthesis of maresins","Amine ligand-binding receptors","HD
R through Homologous Recombination (HRR)","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE
) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{"Reichsteins Substance S","Substance S",SMR000466922,17.alpha.-Hydroxycortexone,17.alpha.Hydroxycortexone,"Cortisol, 11-dioxy-","Cortisol, 11dioxy","17,20-dione","17,20dione",Oprea1_732056,Oprea17320
56,Oprea1-732056,"Oprea1 732056",MLS001076465,MLS001240241,MLS001424203,CHEMBL1705958,SCHEMBL13352414,"17Alpha,21dihydroxy progesterone",CHEBI:12,T2748,SAM001246889,Cortodoxone,CPD000466922}

> <pdid>
PD000440

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

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

> <pubchem_cids>
{227112}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 12  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  2  0
 26 24  1  1
 26  2  1  0
 26 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22801

> <plate>
PLATE 003

> <well>
H4

> <supplier_cmpd_name>
Cortisone

> <ctcr_id>
4370

> <supplier_cmpd_id>
T2884

> <smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

> <pd_targets>
{PMP22,CHRM1,HSD17B10,CYP3A4,ALDH1A1}

> <pathway_gtopdb>
{"Unclassified protein","Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Monoamin
e receptor","Cytochrome P450 family 3A","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Metabolism,"Nervous system development","Signaling by GPCR","Metabolism of amino acids and derivatives","Metabolism of lipids","Biological oxidations","E
GR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Funct
ionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Amine ligand-binding receptors","Biosynthesis of maresins","Muscarinic acetylc
holine receptors","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{cortisone,53-06-5,53065,"Kendall's compound E",Andreson,Cortisal,Cortisate,Cortistal,Cortivite,Cortogen,Cortone,"Reichstein's substance FA",Adrenalex,"Reichstein Fa","Wintersteiner's compound F",11-D
ehydro-17-hydroxycorticosterone,11Dehydro17hydroxycorticosterone,17-Hydroxy-11-dehydr,17Hydroxy11dehydr,SAM001246882,Prestw-273,CPD000058334,Cortisone}

> <pdid>
PD000442

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{222786}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  2  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28  8  1  0
 28 11  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22802

> <plate>
PLATE 003

> <well>
H5

> <supplier_cmpd_name>
Cholic Acid

> <ctcr_id>
1127

> <supplier_cmpd_id>
T2963

> <smiles>
CC(CCC(O)=O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <pd_targets>
{GPBAR1,NR1H4,CYP3A4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor",Protease,"Cytochrome P450","Small molecule receptor (family A GPCR)","Nuclear hormone recept
or subfamily 1","Cysteine protease","Cytochrome P450 family 3","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Cysteine protease CA clan","Cytochrome P450 
family 3A","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 1 group H member 4","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Bile acid receptor","1H. Liver X receptor-like receptors","CYP3 family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth 
and survival","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Bio
synthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{ADH1C,CES1,COX4I1,COX5A,COX5B,COX6A2,COX6B1,COX6C,COX7A1,COX7B,COX7C,COX8A,ESRRG,FABP6,FECH,GPBAR1,MT-CO1,MT-CO2,MT-CO3,PLA2G1B}

> <broad_moa>
{"bile acid"}

> <synonyms>
{Spectrum_001167,Spectrum001167,Spectrum-001167,"Spectrum 001167",SpecPlus_000577,SpecPlus000577,SpecPlus-000577,"SpecPlus 000577",Spectrum2_000604,Spectrum2000604,Spectrum2-000604,"Spectrum2 000604",
Spectrum3_000632,Spectrum3000632,Spectrum3-000632,"Spectrum3 000632",Spectrum4_001887,Spectrum4001887,Spectrum4-001887,"Spectrum4 001887",Spectrum5_000514,Spectrum5000514,Spectrum5-000514,"Spectrum5 0
00514",BSPBio_002224,BSPBio002224,BSPBio-002224,"BSPBio 002224",KBioGR_002418,KBioGR002418,KBioGR-002418,"KBioGR 002418",KBioSS_001647,KBioSS001647,KBioSS-001647,"KBioSS 001647",DivK1c_006673,DivK1c00
6673,DivK1c-006673,"DivK1c 006673",SPECTRUM1500840,SPBio_000508,SPBio000508,SPBio-000508,"SPBio 000508",SCHEMBL13673287,KBio1_001617,KBio1001617,KBio1-001617,"KBio1 001617",KBio2_001647,KBio2001647,KB
io2-001647,"KBio2 001647",KBio2_004215,KBio2004215,KBio2-004215,"KBio2 004215",K,T2963,1500840,"Cholic Acid","CHOLIC ACID"}

> <pdid>
PD001558

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6708709}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 30  0  0  1  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.2997    2.2504    0.0000 C   0  0
    2.5993    1.5013    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8913    0.5721    0.0000 C   0  0
   -3.8040   -0.9254    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4134   -4.4924    0.0000 C   0  0
   -1.5318   -5.7059    0.0000 C   0  0
   -0.0400   -5.5491    0.0000 C   0  0
    0.5701   -4.1788    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  6
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24  6  1  0
 24 25  1  0
 25 17  2  0
 26 25  1  1
 26  8  1  0
 26 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22803

> <plate>
PLATE 003

> <well>
H6

> <supplier_cmpd_name>
Vinpocetine

> <ctcr_id>
5817

> <supplier_cmpd_id>
T0167

> <smiles>
CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23

> <pd_targets>
{KMT2A,MEN1,BLM,HIF1A,KCNH2,PDE1A,PDE1B,RORC,LMNA,KDM4E,TGR,PDE1C,MAPT,ALDH1A1,PMP22,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Ion channel","Other nuclear protein","Other cytosolic protein","Unclassified protein",Reader,"Voltage-gated ion channel",Phosphodiesterase,"Nucle
ar receptor",Eraser,Oxidoreductase,Transferase,Bromodomain,"Potassium channels","Phosphodiesterase 1","Nuclear hormone receptor subfamily 1","Lysine demethylase","Voltage-gated potassium channel","Pho
sphodiesterase 1A","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Phosphodiesterase 1C","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Voltage-gated ion channels","Nuclear hormone receptors","Cyclic nucleotide turnover/signalling","Chromatin modifying enzymes","Potassium channels","1F. Retinoic acid
-related orphans",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","1.14.11.- Histone demethylases","Voltage-gated potassium channels"}

> <pathway_reactome>
{"DNA Repair","Cellular responses to external stimuli","Muscle contraction","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Neuronal System",Metabolism,"Developmental Biology","D
NA Double-Strand Break Repair","Cellular responses to stress","Cardiac conduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers",Mitotic,"Transmission across Chemica
l Synapses","Biological oxidations","Nervous system development","Homology Directed Repair","Cellular response to hypoxia","Phase 3 - rapid repolarisation","Generic Transcription Pathway","DAG and IP3
 signaling","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","CaM pathway"
,"Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migr
ation","Calmodulin induced events","Mitotic Anaphase","Post NMDA receptor activation events","Homologous DNA Pairing and Strand Exchange","Cam-PDE 1 activation","Nuclear Envelope (NE) Reassembly","Act
ivation of AMPK downstream of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PDE1A,PDE1C}

> <broad_moa>
{"phosphodiesterase inhibitor","sodium channel blocker"}

> <synonyms>
{RESTW26,vinpocetine,42971-09-5,42971095,Cavinton,Ceractin,"Apovincaminic acid ethyl ester","Ethyl apovincamin-22-oate","Ethyl apovincamin22oate",TCV-3B,TCV3B,"Ethyl (+)-apovincaminate","Ethyl (+)apov
incaminate","cis-Apovincaminic acid ethyl ester","cisApovincaminic acid ethyl ester","RGH 4405","(+)-Apovincaminic acid ethyl ester","(+)Apovincaminic acid ethyl ester","Ethyl (+)-cis-apovinca","Ethyl
 (+)cisapovinca",T0167,1503115,Prestw-268,Vinpocetine,VINPOCETINE}

> <pdid>
PD001069

> <targets>
{IKK,Phosphodiesterase (PDE),Sodium Channel}

> <classes>
{antimotion,cerebral vasodilator,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{443955}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 13  0  0  0  0            999 V2000
   -1.2250   -6.6252    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 12  7  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22804

> <plate>
PLATE 003

> <well>
H7

> <supplier_cmpd_name>
Tryptamine

> <ctcr_id>
1375

> <supplier_cmpd_id>
T0647

> <smiles>
NCCc1c[nH]c2ccccc12

> <pd_targets>
{NFKB1,ADRA2A,ADRA2B,ADRA2C,HTR1B,HTR2A,HTR2B,HTR2C,CYP2A13,SLC6A3,HTR1D,HTR7,HTR6,HTR1E,CYP2A6,HTR1A,CYP3A4,SLC6A2,CTSK,SLC6A4,MPO,CYP2D6,HTR1F,CYP1A2,TAAR1,PMP22,TRPR}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor",Enzyme,Transporter,"Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter",Protease,Oxidoreductase,"
Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 1","Monoamine receptor",
"Cytochrome P450 family 2A","SLC06 neurotransmitter transporter family","Cytochrome P450 family 3A","Cysteine protease CA clan","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Adrenergic rece
ptor","Serotonin receptor","Cytochrome P450 2A6","Cytochrome P450 3A4","Cysteine protease C1A family","Cytochrome P450 2D6","Cytochrome P450 1A1","Trace amine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","1.-.-.- Oxidoreductases","5-Hydroxytryptamine recepto
rs","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","CYP3 family","CA: Cysteine (C) Peptidases","CYP1 family","Trace amine receptor","Monoamine transporter subfamily
","C1: Papain"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Neuronal System","Developmental Biology","Cytokine Signaling in Immune system","Signaling by GPCR","Biologi
cal oxidations","Disorders of transmembrane transporters","Infectious disease","Metabolism of lipids","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Innate Immune System","
Nervous system development","Signaling by Interleukins","GPCR ligand binding","Phase I - Functionalization of compounds","SLC transporter disorders","Leishmania infection","Biosynthesis of specialized
 proresolving mediators (SPMs)","Generic Transcription Pathway","Neurotransmitter clearance","ROS and RNS production in phagocytes","EGR2 and SOX10-mediated initiation of Schwann cell myelination","In
terleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Leishmania parasi
te growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX1","Serotonin clearance from the synaptic cleft","Events associated with phagocytolytic activity of PMN ce
lls","Interleukin-1 signaling","Amine ligand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","RUNX1 regulates transcripti
on of genes involved in differentiation of keratinocytes","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Serotonin receptors","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production
","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{tryptamine,61-54-1,61541,2-(1H-Indol-3-yl)ethanamine,2(1HIndol3yl)ethanamine,3-(2-aminoethyl)indole,3(2aminoethyl)indole,1H-Indole-3-ethanamine,1HIndole3ethanamine,2-(3-Indolyl)ethylamine,2(3Indolyl)
ethylamine,Indol-3-ethylamine,Indol3ethylamine,Tryptamin,2-(Indol-3-yl)ethylamine,2(Indol3yl)ethylamine,"Indole, 3-(2-aminoethyl)-","Indole, 3(2aminoethyl)",2-(1H-Indol-3-Yl)Ethan-1-Amine,2(1HIndol3Yl
)Ethan1Amine,3-Indoleethyla,3Indoleethyla,T0647,T4876,1503922,Tryptamine,Tryptophol,TRYPTAMINE}

> <pdid>
PD000807

> <targets>
{}

> <classes>
{psychotropic}

> <pubchem_cids>
{1150}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22805

> <plate>
PLATE 003

> <well>
H8

> <supplier_cmpd_name>
Mesalamine

> <ctcr_id>
16153

> <supplier_cmpd_id>
T0646

> <smiles>
Nc1ccc(O)c(c1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Mesalamine,5-ASA,Mesalazine,HY-15027,"5-Aminosalicylic Acid","5-Aminosalicylic Acid"}

> <pdid>
PD000235

> <targets>
{Endogenous Metabolite,NF-ºB,PAK,PPAR}

> <classes>
{Cell Cycle/DNA Damage,Cytoskeleton,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
.

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.4971   -0.7525    0.0000 C   0  0
   -7.7950   -1.5046    0.0000 C   0  0
   -7.7926   -3.0046    0.0000 C   0  0
   -9.0904   -3.7567    0.0000 O   0  0
   -6.4923   -3.7525    0.0000 C   0  0
   -6.4900   -5.2525    0.0000 O   0  0
   -5.1945   -3.0005    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22806

> <plate>
PLATE 003

> <well>
H9

> <supplier_cmpd_name>
Luteolin

> <ctcr_id>
5413

> <supplier_cmpd_id>
T1027

> <smiles>
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3

> <pd_targets>
{AKR1B1,NA,ACHE,TOP1,CYP1A1,LMNA,MAPT,HIF1A,ADORA1,MMP12,FLT3,MAPK14,LCK,XDH,CDK2,CD38,FASN,ELANE,REP,CYP3A4,UREA,UREB,TTR,IP6K2,BLM,POLB,SMN1,PARP1,CA7,FABZ,FABI,GLO1,CYP1B1,RECQL,RORC,ALOX12,DPP3,GS
K3A,GSK3B,CYP1A2,KDM4E,THRB,LOX1.1,AURKB,PRSS1,NANH,MMP2,TNKS,DPP4,ALOX15,GPR35,MMP3,MMP9,TNKS2,PBRM1,CSNK2A2,CSNK2B,LEF,GAA,APP,CA12,POL,AMY1A,KMT2A,MEN1,GALK1,HSD17B10,ALDH1A1,MEX-5,PIM1,CA3,CA4,DAP
K1,MAOA,NKX2-5,MMP13,SYK,ALOX5,CDK5,CDK5R1,CCNB1,CCNB2,CCNB3,CDK1,PSIP1,DXR,CA2,HPGD,POS-1,CSNK2A1,CSNK2A3,FABG,LAP3,MAOB,TSHR,CA1,GLA,CYP2D6,CYP2C9,ARG1,IPMK,CYP2C19,FFP,MAPK10,PTGS2,AKR1B10,NOX4,ABC
B1,PPARG,PSMB5,GATA4,SLC6A3,NS3,ABCG2}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Membrane receptor","Secreted protein","Epigenetic regulator","Unclassified protein",Transporter,Oxidoreductase,Hydrola
se,Isomerase,"Cytochrome P450","Family A G protein-coupled receptor",Protease,Kinase,Transferase,Reader,Lyase,"Nuclear receptor",Eraser,"Primary active transporter","Electrochemical transporter","Cyto
chrome P450 family 1","Small molecule receptor (family A GPCR)","Metallo protease","Protein Kinase","Serine protease","Cytochrome P450 family 3","Methyl-lysine/arginine binding protein","Nuclear hormo
ne receptor subfamily 1","Lysine demethylase",Bromodomain,"Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","ATP-binding cassette","Threonine protease","SLC superfamily
 of solute carriers","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Metallo protease MAM clan","TK protein kinase group","CMGC protein kinase group","Serine protease PA clan",
"Cytochrome P450 family 3A","Tudor domain","Cytochrome P450 family 1B","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Jumonji domain-containing","Nuclear hormone receptor 
subfamily 1 group A","Other protein kinase group","Serine protease SC clan","Carboxylic acid receptor","CAMK protein kinase group","Cysteine protease CA clan","Metallo protease MF clan","Glycohormone 
receptor","Cytochrome P450 family 2D","Cytochrome P450 family 2C","ABCB subfamily","Nuclear hormone receptor subfamily 1 group C","Threonine protease PBT clan","SLC06 neurotransmitter transporter fami
ly","ABCG subfamily","Cytochrome P450 1A1","Adenosine receptor","Metallo protease M10A subfamily","Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src 
family","CMGC protein kinase CDK family","Serine protease S1A subfamily","Cytochrome P450 3A4","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M49 famil
y","CMGC protein kinase GSK family","Nuclear hormone receptor subfamily 1 group A member 2","Metallo protease M1 family","Other protein kinase AUR family","Serine protease S9B subfamily","Kynurenic ac
id receptor","Other protein kinase CK2 family","Metallo protease M34 family","CAMK protein kinase PIM family","CAMK protein kinase DAPK family","Tyrosine protein kinase Syk family","Cysteine protease 
C1A family","Metallo protease M17 family","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group C member 3","Threonine protease T1A subfamily",
"CMGC protein kinase p38 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"1.-.-.- Oxidoreductases","Acetylcholine turnover","DNA topoisomerases","Cytochrome P450","G protein-coupled receptors","Peptidases and proteina
ses","Catalytic receptors","Kinases (EC 2.7.x.x)","Abscisic acid receptor complex","2.3.1.-  Acyltransferases","Anti-infective targets",Transthyretin,"Poly ADP-ribose polymerases","Carbonic anhydrases
","Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzymes","Bromodomain-containing proteins","3.2.1.- Glycosidases","Catecholamine turnover","L-Arginine turnover","NADPH oxidase
s","ATP-binding cassette transporter family","SLC superfamily of solute carriers","CYP1 family","Adenosine receptors","MA: Metallo (M) Peptidases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"
CLK families","PA: Serine (S) Peptidases","Viral protein targets","CYP3 family","1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","SC: 
Serine (S) Peptidases","Orphan and other 7TM receptors","Non-enzymatic BRD containing proteins","CAMK: Calcium/calmodulin-dependent protein kinases","Prostaglandin synthases","MF: Metallo (M) Peptidas
es","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset",Arginase,Cyclooxygenase,"ABCB subfamily","1C. Peroxisome proliferator-activated receptors","PB: Threonine (T) Peptidases","
SLC6 neurotransmitter transporter family","ABCG subfamily","M10: Matrix metallopeptidase","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase (CDK) family"
,"S1: Chymotrypsin","Coronavirus (CoV) proteins","M49: Dipeptidyl-peptidase III","Other protein kinases","S9: Prolyl oligopeptidase","Class A Orphans","Glycogen synthase kinase (GSK) family","PIM fami
ly","Death-associated kinase (DAPK) family","M17: Leucyl aminopeptidase","T1: Proteasome","Monoamine transporter subfamily","Receptor tyrosine kinases (RTKs)","p38 subfamily","Non-receptor tyrosine ki
nases (nRTKs)","CDK1 subfamily","Aurora kinase (Aur) family","GSK subfamily","JNK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family","Syk family"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Cell Cycle","Neuronal System","Cellular responses to external stimuli","Signal Transduction","Extracellular matrix organization","Immune System",Disease,"Gene exp
ression (Transcription)","DNA Repair","Metabolism of RNA","Developmental Biology","Transport of small molecules","Programmed Cell Death","Metabolism of lipids","Post-translational protein modification
","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Signaling by GPCR","Degradation of the extracellular matrix","Signaling by Receptor Tyrosine K
inases","Innate Immune System","Infectious disease","Metabolism of nucleotides","RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","DNA Doub
le-Strand Break Repair","Base Excision Repair","Metabolism of non-coding RNA","Reversible hydration of carbon dioxide","The citric acid (TCA) cycle and respiratory electron transport","Nervous system 
development","Intracellular signaling by second messengers","Peptide hormone metabolism","Diseases of metabolism","Metabolism of amino acids and derivatives","Diseases of signal transduction by growth
 factor receptors and second messengers","O2/CO2 exchange in erythrocytes",Apoptosis,"Inositol phosphate metabolism","Abacavir transport and metabolism","Disorders of transmembrane transporters","Meta
bolism of steroids","Phospholipid metabolism",SUMOylation,"Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to h
ypoxia","GPCR ligand binding","Collagen degradation","Signaling by Insulin receptor","Toll-like Receptor Cascades","HIV Infection","Nucleobase catabolism","Generic Transcription Pathway","Metabolism o
f water-soluble vitamins and cofactors","Complement cascade","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Interferon Signaling","Homo
logy Directed Repair","Resolution of Abasic Sites (AP sites)","snRNP Assembly","Influenza Infection","Pyruvate metabolism and Citric Acid (TCA) cycle","Axon guidance","PIP3 activates AKT signaling","I
ncretin synthesis",secretion,"and inactivation","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","Diseases of glycosylation","Branched-chain amino acid catabolism","FLT3 
signaling in disease","Erythrocytes take up carbon dioxide and release oxygen","Caspase activation via extrinsic apoptotic signalling pathway","Leishmania infection","Signaling by Interleukins","Sphin
golipid metabolism","Neutrophil degranulation","Synthesis of IPs in the nucleus","Metabolism of fat-soluble vitamins","Abacavir transmembrane transport","Regulation of mitotic cell cycle","SLC transpo
rter disorders","Metabolism of steroid hormones","Glycerophospholipid biosynthesis","SUMO E3 ligases SUMOylate target proteins","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and An
aphase","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Insulin receptor signa
lling cascade","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Purine catabolism","Transcriptional Regulation by TP53","Nicotinate metabolism","Regulation of cholesterol bios
ynthesis by SREBP (SREBF)","Regulation of Complement cascade","SARS-CoV-1 Infection","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Interferon alpha/beta signaling","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Influenza Viral RNA Transcription and Replication","Pyru
vate metabolism","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Cobalamin (Cbl","vitamin B12) transport and metabolism","EPH-Ephrin signaling","PTEN Regulation",Synthesis,"a
nd inactivation of Glucagon-like Peptide-1 (GLP-1)","G alpha (q) signalling events","Transcriptional regulation by RUNX1","Uptake and function of anthrax toxins","Glycogen storage diseases","Diseases 
associated with glycosylation precursor biosynthesis","Ethanol oxidation","Signaling by FLT3 ITD and TKD mutants","Caspase activation via Dependence Receptors in the absence of ligand","Amine Oxidase 
reactions","Transcriptional regulation by RUNX2","Leishmania parasite growth and survival","HIV Life Cycle","Interleukin-12 family signaling","Glycosphingolipid metabolism","Virus Assembly and Release
","Retinoid metabolism and transport","Transcriptional Regulation by MECP2","APC/C-mediated degradation of cell cycle proteins","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Pregn
enolone biosynthesis","Synthesis of PC","SUMOylation of DNA replication proteins",Xenobiotics,"Mitotic Anaphase","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptors","IRS-me
diated signalling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of TP53 Activity","Activation of gene expression by SREBF (S
REBP)","SARS-CoV-1 Genome Replication and Transcription","Biosynthesis of maresins","Visual phototransduction","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Rep
air","vRNA Synthesis","Endogenous sterols","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","SUMOylation of intracellular receptors","EPH-ephrin mediated repulsion of
 cells","Regulation of PTEN stability and activity","Gastrin-CREB signalling pathway via PKC and MAPK","RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known","Glycogen st
orage disease type II (GAA)","Defective GALK1 can cause Galactosemia II (GALCT2)","STAT5 activation downstream of FLT3 ITD mutants","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and
 MAOB","RUNX2 regulates genes involved in cell migration","Anti-inflammatory response favouring Leishmania parasite infection","Early Phase of HIV Life Cycle","Biosynthesis of D-series resolvins","Int
erleukin-12 signaling","Assembly of Viral Components at the Budding Site","MECP2 regulates transcription factors","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Nuclea
r Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","PI3K Cascade","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruit
ing them to clathrin adapters","Regulation of TP53 Expression and Degradation","Replication of the SARS-CoV-1 genome","Biosynthesis of maresin-like SPMs","The canonical retinoid cycle in rods (twiligh
t vision)","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Separation of Sister Chromatids","
Biosynthesis of DPAn-3-derived protectins and resolvins","EGFR Transactivation by Gastrin","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","FCGR3A-mediated IL10 synthesis","Bio
synthesis of DPAn-3-derived 13-series resolvins","Integration of provirus","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleuki
n-12 stimulation","CYP2E1 reactions","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","APC/C:Cdc20 mediated degradation of mitotic proteins"
,"Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation","Presynaptic phase of homo
logous DNA pairing and strand exchange","2-LTR circle formation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of the AP-1 famil
y of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"glucosidase inhibitor"}

> <synonyms>
{luteolin,491-70-3,491703,"3',4',5,7-Tetrahydroxyflavone","3',4',5,7Tetrahydroxyflavone",Digitoflavone,Luteolol,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one","2(3,4Dihydroxyphenyl)5,7dihydr
oxy4Hchromen4one",Flacitran,Luteoline,Salifazide,"Weld Lake","Cyanidenon 1470","C.I. Natural Yellow 2","5,7,3',4'-Tetrahydroxyflavone","5,7,3',4'Tetrahydroxyflavone",T1027,S2320,Prestw-870,Luteolin}

> <pdid>
PD010790

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Keap1-Nrf2}

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

> <pubchem_cids>
{5280445}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9863    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22807

> <plate>
PLATE 003

> <well>
H10

> <supplier_cmpd_name>
Isoliquiritigenin

> <ctcr_id>
2395

> <supplier_cmpd_id>
T0725

> <smiles>
Oc1ccc(cc1)/C=C/C(=O)c2ccc(O)cc2O

> <pd_targets>
{NFO,RORC,CHRNA7,HSD17B2,XDH,HSD17B1,CYP19A1,NANH,GBA,BLM,HPGD,MAPT,CYP2C19,CYP3A4,KMT2A,MEN1,LMNA,CYP2C9,GMNN,MAOB,PSMB5,BACE1,AKR1B1,APP,PMP22,NPSR1,POL,MAOA,SMARCA2,ESR2,PTGS1,PTGS2,ESR1,ALOX5,NFKB
1,NFKB2,RELA,MTOR,NLRP3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel","Other cytosolic protein","Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Hydrolase,"Nuclear receptor","Ligand-ga
ted ion channel",Oxidoreductase,"Cytochrome P450",Reader,Protease,"Family A G protein-coupled receptor",Kinase,"Nuclear hormone receptor subfamily 1","Nicotinic acetylcholine receptor","Cytochrome P45
0 family 19","Cytochrome P450 family 2","Cytochrome P450 family 3",Bromodomain,"Threonine protease","Aspartic protease","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Prote
in Kinase","Nuclear hormone receptor subfamily 1 group F","Nicotinic acetylcholine receptor alpha subunit","Cytochrome P450 family 19A","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Threoni
ne protease PBT clan","Aspartic protease AA clan","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Atypical protein kinase group","Nuclear hormone receptor subf
amily 1 group F member 3","Cytochrome P450 19A1","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 2C9","Threonine protease T1A subfamily","Aspartic protease A1A subfamily","Neuropeptide r
eceptor","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group A member 1","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Other protein targets","Nuclear hormone receptors","Ligand-gated ion channels","1.-.-.- Oxidoreductases","Cytochrome P450","3.2.1.- Glycosidases","Eicosanoid turnove
r","Catecholamine turnover","Peptidases and proteinases","G protein-coupled receptors","Bromodomain-containing proteins","Kinases (EC 2.7.x.x)","Catalytic receptors","1F. Retinoic acid-related orphans
","Nicotinic acetylcholine receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","CYP2 family: drug metabolising subset","CYP3 family","PB: Threonine (T) Peptidases","AA: A
spartic (A) Peptidases","Neuropeptide S receptor","Non-enzymatic BRD containing proteins","Steroid hormone receptors",Lipoxygenases,Atypical,"Pattern recognition receptors","T1: Proteasome","A1: Pepsi
n","3A. Estrogen receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","NOD-like receptor family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"Signal Transduction","DNA Repair","Cell Cycle","Metabolism of proteins","Immune System","Developmental Biology",Disease,"RNA Polymerase
 II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of nucleotides","Signaling by GPCR","Biological oxidations","DNA Double-Strand Break Repair",Mitotic,"Amyl
oid fiber formation","Innate Immune System","Nervous system development","Infectious disease","Intracellular signaling by second messengers","Generic Transcription Pathway","Neurotransmitter receptors
 and postsynaptic signal transmission","Metabolism of steroids","Nucleobase catabolism","GPCR downstream signalling","Phase I - Functionalization of compounds","Sphingolipid metabolism","Homology Dire
cted Repair","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell cycle","Toll-like Receptor Cascades","EGR2 and SOX
10-mediated initiation of Schwann cell myelination","Leishmania infection","PIP3 activates AKT signaling","Transcriptional regulation by RUNX3","Acetylcholine binding and downstream events","Metabolis
m of steroid hormones","Purine catabolism","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate type","Glycosphingolipid metabolism","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","G1/S Transition","Amine Oxidase reactions","A
PC/C-mediated degradation of cell cycle proteins","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Negative regulation of the PI3K
/AKT network","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Cell recruitment (pro-inflammatory response)","RUNX3 Regulates Immune Response and Cell Migration","Postsynaptic 
nicotinic acetylcholine receptors","Estrogen biosynthesis","Visual phototransduction","Endogenous sterols","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Post NMDA 
receptor activation events",Xenobiotics,"Biosynthesis of maresins","Mitotic Anaphase","Activation of the pre-replicative complex","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and M
AOB","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Pregnenolone biosynthesis","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leish
mania parasite infection","RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor media
ted transcription","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Purinergic signaling in leishmaniasis infection","Highly calcium permeable postsynaptic nicotinic acetylcholine receptor
s","The canonical retinoid cycle in rods (twilight vision)","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Biosynthesis of maresin-like SPMs
","Nuclear Envelope (NE) Reassembly","APC/C:Cdc20 mediated degradation of mitotic proteins","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","ADORA2B mediated anti-inflammatory 
cytokines production","Biosynthesis of DPAn-3-derived 13-series resolvins","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation
 of Nuclear Envelope (NE) Reformation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C m
ediated degradation of Cyclin A"}

> <broad_targets>
{GABBR1}

> <broad_moa>
{"guanylate cyclase activator"}

> <synonyms>
{Lopac0000681,Lopac0-000681,"Lopac0 000681",isoliquiritigenin,961-29-5,961295,"2',4,4'-Trihydroxychalcone","2',4,4'Trihydroxychalcone","4,2',4'-Trihydroxychalcone","4,2',4'Trihydroxychalcone","(E)-1-(
2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one","(E)1(2,4dihydroxyphenyl)3(4hydroxyphenyl)prop2en1one",6'-deoxychalcone,6'deoxychalcone,"2',4',4-Trihydroxychalcone","2',4',4Trihydroxychalcone
",isoliquirtigenin,UNII-B9CTI,UNIIB9CTI,T0725,10739,1504200,Isoliquiritigenin,ISOLIQUIRITIGENIN}

> <pdid>
PD001236

> <targets>
{}

> <classes>
{antineoplastic,"aldose reductase inhibitor",antiinflammatory}

> <pubchem_cids>
{638278}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    8.1022    2.6072    0.0000 C   0  0
    7.3541    1.3071    0.0000 O   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1009    2.6017    0.0000 O   0  0
    5.1047    0.0031    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 S   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22808

> <plate>
PLATE 003

> <well>
H11

> <supplier_cmpd_name>
Oxfendazole

> <ctcr_id>
11044

> <supplier_cmpd_id>
T0714

> <smiles>
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1

> <pd_targets>
{ALDH1A1,HPGD,KDM4E,HSD17B10,CYP3A4,ADORA2A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Oxidoreductase,Eraser,"Cytochrome P450","Family A G protein-coupled receptor","Lysine demethylase","Cytochrome P450 family 3","Small molecule recepto
r (family A GPCR)","Jumonji domain-containing","Cytochrome P450 family 3A","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 3A4","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Prostaglandin synthases","1.14.11.- Histone demethylases","CYP3 family","Adenosi
ne receptors"}

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

> <broad_targets>
{}

> <broad_moa>
{"anthelmintic agent"}

> <synonyms>
{53716-50-0,53716500,"Fenbendazole sulfoxide",Synanthic,OFDZ,Systamex,Repidose,Systemax,"fenbendazole S-oxide","fenbendazole Soxide",Oxfendazolum,Oxfendazol,"Synanthic (Veterinary)",RS-8858,RS8858,5-P
henylsulfinyl-2-carbomethoxyaminobenzimidazole,5Phenylsulfinyl2carbomethoxyaminobenzimidazole,"RS 8858","methyl (5-(p","methyl (5(p",T0714,Oxfendazole}

> <pdid>
PD000960

> <targets>
{"Glucose uptake inhibitor","Tubulin chain"}

> <classes>
{"Cytoskeletal Signaling",Metabolism}

> <pubchem_cids>
{40854}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22809

> <plate>
PLATE 004

> <well>
A2

> <supplier_cmpd_name>
Bergapten

> <ctcr_id>
5434

> <supplier_cmpd_id>
T2143

> <smiles>
COc1c2ccoc2cc3OC(=O)C=Cc13

> <pd_targets>
{CYP2A6,KCNA3,ALDH1A1,CYP2D6,MAOA,KCNA2,HSD17B10,CYP3A4,TSHR,CYP2C9,DYRK1A,PTPN1,LEF,KDM4E,CYP2C19,CYP1A1,CYP1A2,CYP1B1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Epigenetic regulator","Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor",Kinase,Phosphatase,Protease,Eraser,"
Cytochrome P450 family 2","Potassium channels","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Protein Kinase","Protein Phosphatase","Metallo protease","Lysine demethylase","Cytochrome 
P450 family 1","Cytochrome P450 family 2A","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein k
inase group","Tyrosine protein phosphatase","Metallo protease MAE clan","Jumonji domain-containing","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 2A6","Cytochrome P450 2D6",
"Cytochrome P450 3A4","Cytochrome P450 2C9","CMGC protein kinase DYRK family","Metallo protease M34 family","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 1B1","CMGC protein kinase Dyrk
1 subfamily","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Voltage-gated ion channels","Catecholamine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)",Phosphatases,"Chromatin modifying enzymes
","CYP2 family: drug metabolising subset","Potassium channels","CYP3 family","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Protein tyrosine phosphatases non-recepto
r type (PTPN)","1.14.11.- Histone demethylases","CYP1 family","Voltage-gated potassium channels","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Cell Cycle","Gene expression (Transcription)","Biological oxidations","Potassium Channels","Metabolism of amino acids and derivatives","Metabolism of lipids","In
fectious disease",Mitotic,"RNA Polymerase II Transcription","Phase I - Functionalization of compounds","Voltage gated Potassium channels","Branched-chain amino acid catabolism","Biosynthesis of specia
lized proresolving mediators (SPMs)","Leishmania infection","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Cytochrome P450 - arranged 
by substrate type","Ethanol oxidation","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","G0 and Early G1","Transcriptional Regulation by MECP2","U
ptake and function of anthrax toxins",Xenobiotics,"Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania
 parasite infection","MECP2 regulates neuronal receptors and channels","Endogenous sterols","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines product
ion","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA re
ceptors and postsynaptic events","Post NMDA receptor activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{AKOS000276715,DB12216,Bergapten,5-Methoxypsoralen,5Methoxypsoralen,484-20-8,484208,bergaptene,Heraclin,Majudin,"4-Methoxy-7H-furo(3,2-g)chromen-7-one","4Methoxy7Hfuro(3,2g)chromen7one",BERGAPTAN,Psor
aderm,5-Mop,5Mop,"5-Methoxy psoralen","5Methoxy psoralen",O-Methylbergaptol,OMethylbergaptol,"5-Methoxy-6,7-furanocoumarin","5Methoxy6,7furanocoumarin",5-Methoxyfuranocoumari,5Methoxyfuranocoumari,T21
43,300546,BERGAPTEN}

> <pdid>
PD002008

> <targets>
{Autophagy,Cytochrome P450}

> <classes>
{antiinflammatory,antipsoriatic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2355}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22810

> <plate>
PLATE 004

> <well>
A3

> <supplier_cmpd_name>
Triflusal

> <ctcr_id>
2160

> <supplier_cmpd_id>
T0705

> <smiles>
CC(=O)Oc1cc(ccc1C(O)=O)C(F)(F)F

> <pd_targets>
{CYP2C19,ALDH1A1,HSD17B10,KDM4E,HPGD,PTGS1,NFKB1,NOS2,PDE10A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Cytochrome P450",Oxidoreductase,Eraser,Phosphodiesterase,"Cytochrome P450 family 2","Lysine demethylase","Phosphodiesterase 10","Cytochrome P4
50 family 2C","Jumonji domain-containing","Phosphodiesterase 10A","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","L-Arginine turnover","Cyclic nucleotide turnover/signalling","CYP2 family: drug metabolising subset","1.14.11.- Histone 
demethylases","Prostaglandin synthases",Cyclooxygenase,"Nitric oxide synthases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,Hemostasis,"Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Cytokine Signaling in Immune system","Infectious disease","Pl
atelet homeostasis","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Signaling by 
Interleukins","Infection with Mycobacterium tuberculosis","Nitric oxide stimulates guanylate cyclase","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Biosynthesis of DHA-derived SP
Ms","Arachidonic acid metabolism","Interleukin-1 family signaling","Response of Mtb to phagocytosis","cGMP effects",Xenobiotics,"Biosynthesis of D-series resolvins","Synthesis of Prostaglandins (PG) a
nd Thromboxanes (TX)","Interleukin-1 signaling","Suppression of phagosomal maturation","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Inhibition of nitric oxide production"}

> <broad_targets>
{NFKB1,NOS2,PDE10A,PTGS1}

> <broad_moa>
{"cyclooxygenase inhibitor","platelet aggregation inhibitor","thromboxane synthase inhibitor"}

> <synonyms>
{RESTW52,Triflusal,322-79-2,322792,"2-Acetoxy-4-trifluoromethylbenzoic acid","2Acetoxy4trifluoromethylbenzoic acid",Disgren,"2-Acetoxy-4-(trifluoromethyl)benzoic Acid","2Acetoxy4(trifluoromethyl)benzo
ic Acid","2-acetyloxy-4-(trifluoromethyl)benzoic acid","2acetyloxy4(trifluoromethyl)benzoic acid","2-(Acetyloxy)-4-(trifluoromethyl)benzoic acid","2(Acetyloxy)4(trifluoromethyl)benzoic acid",UNII-1Z0Y
FI05OO,UNII1Z0YFI05OO,DRISGEN,"Benzoic acid",T0705,Prestw-528}

> <pdid>
PD010761

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9458}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 30  0  0  1  0            999 V2000
   14.0889   -5.3540    0.0000 O   0  0
   11.5889   -5.3540    0.0000 O   0  0
   10.3917   -7.5076    0.0000 N   0  0
   10.3894   -6.0076    0.0000 C   0  0
    9.0889   -5.2584    0.0000 C   0  0
    7.7894   -6.0092    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 O   0  0
    5.1933   -1.5062    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0  1  0  0  0
    5.5002  -10.7372    0.0000 C   0  0
    5.7982  -12.2073    0.0000 O   0  0
    4.0780  -10.2606    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 19  1  0
 19 20  1  0
 19 21  2  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  1
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22811

> <plate>
PLATE 004

> <well>
A4

> <supplier_cmpd_name>
Lisinopril dihydrate

> <ctcr_id>
4441

> <supplier_cmpd_id>
T0706

> <smiles>
O.O.NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O

> <pd_targets>
{ACE,TSHR,LMNA,REN,MAPT}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Protease,"Family A G protein-coupled receptor","Metallo protease","Peptide receptor (family A GPCR)","Aspartic protease","
Metallo protease MAE clan","Glycohormone receptor","Aspartic protease AA clan","Metallo protease M2 family","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","G protein-coupled receptors","MA: Metallo (M) Peptidases","Glycoprotein hormone receptors","AA: Aspartic (A) Peptidases","M2: Angiotensin-converting  (
ACE and ACE2)","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Cell Cycle","Neuronal System","Peptide hormone metabolism","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Metabolism of Angiotensinogen to Ang
iotensins","Leishmania infection","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Activation of 
NMDA receptors and postsynaptic events","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Post NMDA receptor activation events","ADORA2B mediated anti-inflammato
ry cytokines production","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACE,ACE2}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{"Lisinopril dihydrate",83915-83-7,83915837,Renacor,"Lisinopril hydrate","Lisinopril (dihydrate)",UNII-E7199S1YWR,UNIIE7199S1YWR,CHEBI:6503,E7199S1YWR,MK-521,MK521,"83915-83-7 (hydrate)","83915837 (hy
drate)",Qbrelis,NCGC00017141-01,NCGC0001714101,CAS-83915-83-7,CAS83915837,"Zestril (TN)",L-Proline,LProline,N2-((1S)-1-carboxy-3-p,N2((1S)1carboxy3p,T0706,Prestw-301,Lisinopril}

> <pdid>
PD001442

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5362118}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 21  0  0  1  0            999 V2000
   -0.0037   -6.0060    0.0000 C   0  0
    1.2951   -5.2556    0.0000 O   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0047    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4897   -5.2632    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7648    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22812

> <plate>
PLATE 004

> <well>
A5

> <supplier_cmpd_name>
Aspartame

> <ctcr_id>
5738

> <supplier_cmpd_id>
T0697

> <smiles>
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O

> <pd_targets>
{TSHR,TRPV1,TAS1R2}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Family C G protein-coupled receptor","Peptide receptor (family A GPCR)","Transient receptor potent
ial channel","Taste receptor (family C GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Glycoprotein hormone receptors","Transient Receptor Potential channels","Orphan and other 7TM receptors","Taste 1 
receptors"}

> <pathway_reactome>
{Disease,"Transport of small molecules","Signal Transduction","Infectious disease","Ion channel transport","Signaling by GPCR","Leishmania infection","Stimuli-sensing channels","GPCR downstream signal
ling","Leishmania parasite growth and survival","TRP channels","G alpha (i) signalling events","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
{TAS1R2,TRPV1}

> <broad_moa>
{}

> <synonyms>
{VA10334,MFCD00002724,aspartame,22839-47-0,22839470,Nutrasweet,Asp-phe-ome,Asppheome,"Asp-Phe methyl ester","AspPhe methyl ester",Aspartam,Canderel,"L-Aspartyl-L-phenylalanine methyl ester","LAspartyl
Lphenylalanine methyl ester",Aspartamo,Aspartamum,"Aspartylphenylalanine methyl ester","Sweet dipeptide","Dipeptide sweetener",T0697,1505306,Aspartame,ASPARTAME}

> <pdid>
PD000953

> <targets>
{}

> <classes>
{sweetener}

> <pubchem_cids>
{6992066,134601}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  0
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  1  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 12 11  1  1
 12 13  1  0
 13 14  1  6
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22813

> <plate>
PLATE 004

> <well>
A6

> <supplier_cmpd_name>
Ursodeoxycholic acid

> <ctcr_id>
2169

> <supplier_cmpd_id>
T0700

> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{CISD1,SLC10A2,GPBAR1,SLC10A1,NR1H4,AKR1C2,FPR1,KMT2A,MEN1,ABCB11,RXRA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Membrane receptor","Transcription factor",Protease,"Electrochemical transporter","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,"Me
tallo protease","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Metallo protease MAE clan","SLC10 family of sodium-bile acid co-t
ransporters","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Metallo protease M1 family","Steroid-like ligand receptor","Nuclear hormone receptor subfamily
 1 group H member 4","Epigenetic regulator",Reader,"Primary active transporter","Peptide receptor (family A GPCR)",Bromodomain,"ATP-binding cassette","N-formyl methionyl peptide receptor","ABCB subfam
ily"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","G protein-coupled receptors","Nuclear hormone receptors","SLC10 family of sodium-bile acid co-transporters","Bile acid receptor","1H. Live
r X receptor-like receptors","ATP-binding cassette transporter family","Formylpeptide receptors","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of steroids","Leishmania infection","Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Recyclin
g of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Synt
hesis of bile acids and bile salts via 27-hydroxycholesterol","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class 
A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Formyl peptide receptors bind formyl peptides and many other ligands","Synthesis of bile acids and bile salts via 7alpha-hydroxychol
esterol"}

> <broad_targets>
{AKR1C2,NR1H4}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{ursodiol,"URSODEOXYCHOLIC ACID",128-13-2,128132,Actigall,ursodeoxycholate,UDCA,Ursofalk,Ursolvan,Delursan,UrSO,"Urso Forte","Ursodesoxycholic acid",Destolit,Ursochol,Cholit-ursan,Cholitursan,Litursol
,Solutrat,Ursobilin,Ursodamor,Arsacol,Deursil,Lyeton,Ursacol,Urso,SAM002264653,Prestw-958,CPD000058403,Urosiol}

> <pdid>
PD001561

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{31401}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    6.5005   -2.2411    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0  2  0  0  0
    2.5944   -7.5070    0.0000 C   0  0
    3.8934   -8.2570    0.0000 C   0  0  1  0  0  0
    3.8934   -9.7570    0.0000 O   0  0
    5.1924   -7.5071    0.0000 C   0  0
    5.1925   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 O   0  0
    3.8935   -5.2570    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 22  1  0
 19 30  1  0
 30  9  1  0
 30 14  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22814

> <plate>
PLATE 004

> <well>
A7

> <supplier_cmpd_name>
Simvastatin

> <ctcr_id>
3301

> <supplier_cmpd_id>
T0687

> <smiles>
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

> <pd_targets>
{HMGCR,AMPC,BCHE,CYP2C8,HMG1,ABCB11,FTL,ACHE,ABCB1,SLCO1B1,ABCC2,ITGAL,HDAC2,ALDH1A1,USP2,KDM4E,SMN1,RORC,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Transporter,"Unclassified protein",Adhesion,"Epigenetic regulator","Transcription factor",Oxidoreductase,Hydrolase,"Cytochrome P450","Primary active transporter","Electrochemical transporter",
Eraser,Protease,Reader,"Nuclear receptor","Cytochrome P450 family 2","ATP-binding cassette","SLC superfamily of solute carriers","Histone deacetylase","Cysteine protease","Lysine demethylase","Methyl-
lysine/arginine binding protein","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2C","ABCB subfamily","SLC21/SLCO family of organic anion transporting polypep
tides","ABCC subfamily","HDAC class I","Cysteine protease CA clan","Jumonji domain-containing","Tudor domain","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P45
0 2C8","Cysteine protease C19 family","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Lanosterol biosynthesis pathway","Acetylcholine turnover","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Catalytic r
eceptors","Chromatin modifying enzymes","Peptidases and proteinases","Nuclear hormone receptors","CYP2 family: drug metabolising subset","ABCB subfamily","SLCO family of organic anion transporting pol
ypeptides","ABCC subfamily",Integrins,"3.5.1.- Histone deacetylases (HDACs)","CA: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CYP3 family","C19: Ubiq
uitin-specific protease"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport",Disease,"Gene expression (Transcription)","Metabolism of RNA","Metabolism of lipids","Biological oxidations","Membrane Trafficking","Abacavir transport and met
abolism","Disorders of transmembrane transporters","RNA Polymerase II Transcription","Metabolism of non-coding RNA","Metabolism of steroids","Phospholipid metabolism","Phase I - Functionalization of c
ompounds","trans-Golgi Network Vesicle Budding","Abacavir transmembrane transport","ABC transporter disorders","Generic Transcription Pathway","snRNP Assembly","Biosynthesis of specialized proresolvin
g mediators (SPMs)","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Glycerophospholipid biosynthesis","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Go
lgi Associated Vesicle Biogenesis","Defective ABCC2 causes DJS","Transcriptional regulation by RUNX3","Transcriptional Regulation by TP53","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Activ
ation of gene expression by SREBF (SREBP)","Synthesis of PC",Xenobiotics,"Synthesis of bile acids and bile salts","Recycling of bile acids and salts","RUNX3 Regulates Immune Response and Cell Migratio
n","Regulation of TP53 Activity","Biosynthesis of maresins","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Activity through Acetylation",
"Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like SPMs","Regulation of TP53 Degradation"}

> <broad_targets>
{HMGCR,ITGB2}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{79902-63-9,79902639,"79902 63 9",Zocor,Synvinolin,Sinvacor,Denan,Lipex,MK-733,MK733,"MK 733",Sivastin,Lodales,Simvastatine,Cholestat,Colemin,Simovil,Medipo,Pantok,Simvastatina,Simvastatinum,Velostati
n,Zocord,Zorced,"Simvastatin lactone","Simvastatin (Zocor)",Lipovas,T0687,1965,SAM002589969,1504236,Prestw-865,Simvastatin,CPD000718785,SIMVASTATIN}

> <pdid>
PD001216

> <targets>
{Apoptosis,Autophagy,Ferroptosis,HMG-CoA Reductase (HMGCR),Mitophagy}

> <classes>
{antihyperlipidemic,HMGCoA reductase inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{54454}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 10 11  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  6  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22815

> <plate>
PLATE 004

> <well>
A8

> <supplier_cmpd_name>
Allopurinol

> <ctcr_id>
11049

> <supplier_cmpd_id>
T0692

> <smiles>
O=c1ncnc2[nH][nH]cc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{allopurinol,315-30-0,315300,"1H-Pyrazolo(3,4-d)pyrimidin-4-ol","1HPyrazolo(3,4d)pyrimidin4ol",Zyloprim,Lopurin,Zyloric,Atisuril,Bleminol,Caplenal,Uripurinol,Embarin,Foligan,Milurit,Progout,Urosin,Ano
prolin,Cellidrin,Epidropal,Suspendol,Ailural,Allopur,Allural,Alositol,Bloxanth,Cos,T0692,Allopurinol}

> <pdid>

> <targets>
{XO}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{135401907}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 C   0  0
   -6.5013   -3.7302    0.0000 F   0  0
   -5.1935   -1.4856    0.0000 F   0  0
   -6.4953   -2.2305    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22816

> <plate>
PLATE 004

> <well>
A9

> <supplier_cmpd_name>
Niflumic acid

> <ctcr_id>
3764

> <supplier_cmpd_id>
T0693

> <smiles>
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F

> <pd_targets>
{ALDH1A1,KMT2A,MEN1,CYP2C9,KCNT2,TTR,PTGS2,NFKB1,LEF,GMNN,PKM,LMNA,TEAD4,GPR35,HIF1A,CYP3A4,CYP1A2,DHODH,PMP22,RORC,SOX18,UGT1A1,PTGS1,TRPC4,TRPA1,ANO1,CLCNKA,CLCNKB,KCNQ1,CLCN1,PLA2G1B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein","Other cytosolic protein","Unclassified protein","Other nuclear protein","Membrane receptor","Transcription factor","Ion channel",Oxidoreductase,Reade
r,"Cytochrome P450",Protease,"Family A G protein-coupled receptor","Nuclear receptor",Transferase,"Voltage-gated ion channel","Other ion channel",Hydrolase,Bromodomain,"Cytochrome P450 family 2","Meta
llo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Transient receptor potential channel","Chloride ch
annel","Potassium channels","Cytochrome P450 family 2C","Metallo protease MAE clan","Carboxylic acid receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclear hormone receptor subfami
ly 1 group F","Calcium-activated chloride channel","Voltage-gated potassium channel","Cytochrome P450 2C9","Metallo protease M34 family","Kynurenic acid receptor","Cytochrome P450 3A4","Cytochrome P45
0 1A1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Ion channels","Other protein targets",Receptors,"Cytochrome P450","Voltage-gated ion channels",Transthyretin,"Eicosanoid turnover","2.7.1.40 Pyruvate kinases","G protein-coupled receptors","
1.-.-.- Oxidoreductases","Nuclear hormone receptors","UDP glucuronosyltransferases (UGT)","Other ion channels","Glycerophospholipid turnover","CYP2 family: drug metabolising subset","Potassium channel
s",Cyclooxygenase,"Orphan and other 7TM receptors","CYP3 family","CYP1 family","1F. Retinoic acid-related orphans","Transient Receptor Potential channels","Chloride channels","Phospholipase A<sub>2</s
ub>","Calcium- and sodium-activated potassium channels","Class A Orphans","Calcium activated chloride channel","ClC family","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)","Cellular responses to external stimuli","Developmental Biology","Transport of small molecules"
,"Muscle contraction","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Metabolism of carbohydrates","RNA Polymeras
e II Transcription","Cellular responses to stress","Metabolism of nucleotides","Nervous system development","Diseases of metabolism","Ion channel transport","Cardiac conduction","Phase I - Functionali
zation of compounds","GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Uptake and actions of bacterial toxins","Mitotic G1 phase and
 G1/S transition","Glucose metabolism","M Phase","Generic Transcription Pathway","GPCR ligand binding","Cellular response to hypoxia","Nucleobase biosynthesis","EGR2 and SOX10-mediated initiation of S
chwann cell myelination","Metabolic disorders of biological oxidation enzymes","Fatty acid metabolism","Axon guidance","Stimuli-sensing channels","Phase 2 - plateau phase","Phospholipid metabolism","E
thanol oxidation","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","Biosynthesis of DPA-derived SPMs","Interleukin-1 family signaling","Uptake and function of anthrax tox
ins","G1/S Transition",Glycolysis,"Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-induc
ible Factor Alpha","Biosynthesis of DHA-derived SPMs","Pyrimidine biosynthesis","Defective UGT1A1 causes hyperbilirubinemia","Arachidonic acid metabolism","Netrin-1 signaling","TRP channels","Glycerop
hospholipid biosynthesis",Xenobiotics,"Visual phototransduction","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","Activation of the pre-replicative complex","Mitotic Anaphase","RUNX3 regulates
 YAP1-mediated transcription","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Role of second messengers in net
rin-1 signaling","Acyl chain remodelling of PC","CYP2E1 reactions","The canonical retinoid cycle in rods (twilight vision)","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassemb
ly","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ANO1,CLCN1,CLCNKA,CLCNKB,KCNQ1,PLA2G1B,PLA2G4A,PTGS1,PTGS2,UGT1A9}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{4394-00-7,4394007,Nifluril,Forenol,Landruma,"Nifluminic acid","Acido niflumico","Acide niflumique","Acide niflumique (INN-French)","Acide niflumique (INNFrench)","Acido niflumico (INN-Spanish)","Acid
o niflumico (INNSpanish)","Acidum niflumicum (INN-Latin)","Acidum niflumicum (INNLatin)","UP 83",2-((3-(trifluoromethyl)phen,2((3(trifluoromethyl)phen,T0693,S3018,1502015,Prestw-255,"Niflumic acid","N
IFLUMIC ACID"}

> <pdid>
PD001431

> <targets>
{GABA Receptor,Chloride Channel}

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

> <pubchem_cids>
{4488}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 16  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22817

> <plate>
PLATE 004

> <well>
A10

> <supplier_cmpd_name>
Lamivudine

> <ctcr_id>
512

> <supplier_cmpd_id>
T0682

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2

> <pd_targets>
{POL,ALB,LMNA,MAPT,CACNA1C,CACNA1D,CACNA1F,CACNA1S,HSF1,P,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Other nuclear protein","Other cytosolic protein","Ion channel",Hydrolase,"Voltage-gated ion channel",Transferase,"Voltage-gated calcium channel"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Cellular responses to external stimuli","Metabolism of lipids",Mitotic,"Transmission across Chemical Synapses","Cellular responses to stress","Metabolism of
 steroids","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to heat stress","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Activat
ion of NMDA receptors and postsynaptic events","HSF1-dependent transactivation","Recycling of bile acids and salts","Mitotic Anaphase","Post NMDA receptor activation events","Attenuation phase","Nucle
ar Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{lamivudine,134678-17-4,134678174,Epivir,Zeffix,Heptovir,Epivir-HBV,EpivirHBV,Heptodin,3TC,BCH-189,BCH189,(-)-2'-Deoxy-3'-thiacytidine,()2'Deoxy3'thiacytidine,"2',3'-Dideoxy-3'-thiacytidine","2',3'Did
eoxy3'thiacytidine","3'-Thia-2',3'-dideoxycytidine","3'Thia2',3'dideoxycytidine",GR-109714X,GR109714X,(-)-BCH-189,()BCH189,"beta-L-2',3'-Dideoxy-3'-thiacytidine","betaL2',3'Dideoxy3'thiacytidine",beta
-L-3'-,betaL3',T0682,SAM002589994,SAM001246582,Prestw-1298,Lamivudine,CPD000466319}

> <pdid>
PD000853

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60825}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0
    2.5944   -7.5070    0.0000 C   0  0
    3.8934   -8.2570    0.0000 C   0  0
    3.8934   -9.7570    0.0000 O   0  0
    5.1924   -7.5071    0.0000 C   0  0
    5.1925   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 O   0  0
    3.8935   -5.2570    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 20  1  0
 17 28  1  0
 28  8  1  0
 28 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22818

> <plate>
PLATE 004

> <well>
A11

> <supplier_cmpd_name>
Mevastatin

> <ctcr_id>
1927

> <supplier_cmpd_id>
T0683

> <smiles>
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12

> <pd_targets>
{HMGCR,MAPK1,NPSR1,SMN1,KMT2A,MEN1,ALDH1A1,FTL,RORC,HTT,MTOR,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Unclassified protein","Transcription factor",Transporter,Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Reader,"Nuclear receptor","Prim
ary active transporter","Protein Kinase","Peptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein",Bromodomain,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","CMGC pro
tein kinase group","Short peptide receptor (family A GPCR)","Tudor domain","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","ABCB subfamily","CMGC protein kinase MAPK fam
ily","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Lanosterol biosynthesis pathway","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors","ATP-binding cassette transporter family","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","1F. Retinoic acid-related orphans",Atypical,"ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3'
 kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Metabolism of RNA","Vesicle-mediated transport","Gene expression (Transcription)","Metabolism of lipids","Innate Immune System","Infectious disease","Metabolism of
 non-coding RNA","Biological oxidations","Membrane Trafficking","RNA Polymerase II Transcription","Metabolism of steroids","Toll-like Receptor Cascades","Leishmania infection","snRNP Assembly","Phase 
I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Toll Like Receptor 5 (TLR5) Cascade
","Leishmania parasite growth and survival","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Transcriptional Regul
ation by TP53","Bile acid and bile salt metabolism","Activation of gene expression by SREBF (SREBP)","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania paras
ite infection","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","Synthesis of bile acids and bile salts","MAP kinase act
ivation","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/
 Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{compactin,Compactin;ML236B,MLS002702124,NSC281245,84173-29-5,84173295,NCIChal_000002,NCIChal000002,NCIChal-000002,"NCIChal 000002",SCHEMBL7721400,CHEMBL1710493,HMS3372K09,HMS3394P07,"BRL 2485",BRL-24
85,BRL2485,AKOS025149489,NSC-281245,LS-15021,LS15021,NCI60_002287,NCI60002287,NCI60-002287,"NCI60 002287",SMR001565691,FT-0602328,FT0602328,58948-09-7,58948097,T0683,"NSC 281245",Mevastatin}

> <pdid>
PD000447

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2854}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    3.1202   -2.0921    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -2.6408    0.8580    0.0000 C   0  0  2  0  0  0
   -3.7580   -0.1251    0.0000 O   0  0
   -5.0368    0.6589    0.0000 C   0  0  2  0  0  0
   -6.4199    0.0830    0.0000 C   0  0
   -6.6139   -1.4044    0.0000 O   0  0
   -4.6863    2.1174    0.0000 C   0  0  1  0  0  0
   -5.6602    3.2582    0.0000 O   0  0
   -3.1909    2.2347    0.0000 C   0  0  1  0  0  0
   -2.3989    3.5086    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  9  7  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22819

> <plate>
PLATE 004

> <well>
B2

> <supplier_cmpd_name>
Ribavirin

> <ctcr_id>
5961

> <supplier_cmpd_id>
T0684

> <smiles>
NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O

> <pd_targets>
{LMNA,SMN1,CHRM1,THPO,TOP1,ALDH1A1,IMPDH2,IMPDH1,GLA,CYP3A4,TSHR,PMP22,PA,PB1,ADORA1,NS5B,FFP}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Membrane receptor","Unclassified protein",Enzyme,Reader,"Family A G protein-coupled receptor",Isomerase,Oxidoreductase,Hydrolase,"Cytochrome P450",Tran
sferase,"Methyl-lysine/arginine binding protein","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Tudor domain","Monoamine receptor","Cytochrome
 P450 family 3A","Glycohormone receptor","Nucleotide-like receptor (family A GPCR)","Acetylcholine receptor","Cytochrome P450 3A4","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","DNA topoisomerases","1.-.-.- Oxidoreductases","Cytochrome P450","Acetylcholine receptors (muscarinic)","CYP3 family","Glycoprotein hormone receptors",
"Adenosine receptors"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA","Signal Transduction",Hemostasis,"Metabolism of proteins",Metabolism,Disease,"Developmental Biology",Mitotic,"Metabolism of non-coding RNA","Signaling by GPCR","Plate
let activation","signaling and aggregation","Post-translational protein modification","Biological oxidations","Infectious disease","Metabolism of lipids","Nervous system development","M Phase","snRNP 
Assembly","GPCR ligand binding","Platelet Aggregation (Plug Formation)",SUMOylation,"Phase I - Functionalization of compounds","SARS-CoV Infections","Sphingolipid metabolism","Biosynthesis of speciali
zed proresolving mediators (SPMs)","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","SUMO
 E3 ligases SUMOylate target proteins","Ethanol oxidation","Potential therapeutics for SARS","Glycosphingolipid metabolism","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival"
,"Mitotic Anaphase","Amine ligand-binding receptors","SUMOylation of DNA replication proteins","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Nucleoti
de-like (purinergic) receptors","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","A
denosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADK,ENPP1,IMPDH1,IMPDH2,NT5C2}

> <broad_moa>
{antiviral}

> <synonyms>
{M-7546,M7546,ribavirin,36791-04-5,36791045,Tribavirin,Rebetol,Virazole,Copegus,Vilona,Ribavirine,Viramid,Ribamide,Ribamidil,Ribasphere,Ribavirina,Ribavirinum,"Ribavirine (INN-French)","Ribavirine (IN
NFrench)","Ribavirinum (INN-Latin)","Ribavirinum (INNLatin)",ICN-1229,ICN1229,"Ribavirina (INN-Spanish)","Ribavirina (INNSpanish)",1-beta-D-Ribo,1betaDRibo,T0684,1503938,Prestw-993,Ribavirin,RIBAVIRIN
}

> <pdid>
PD000797

> <targets>
{Antibiotic,HCV,RSV}

> <classes>
{antiviral,Anti-infection}

> <pubchem_cids>
{37542}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 35  0  0  1  0            999 V2000
    7.8272  -16.0505    0.0000 C   0  0
    7.8241  -14.5505    0.0000 C   0  0
    6.5232  -13.8020    0.0000 C   0  0
    6.5201  -12.3012    0.0000 C   0  0
    5.2192  -11.5527    0.0000 C   0  0
    5.2160  -10.0519    0.0000 C   0  0
    3.9152   -9.3034    0.0000 C   0  0
    3.9120   -7.8025    0.0000 C   0  0
    2.6112   -7.0540    0.0000 C   0  0
    2.6080   -5.5532    0.0000 C   0  0
    1.3072   -4.8047    0.0000 C   0  0
    1.3040   -3.3039    0.0000 C   0  0  1  0  0  0
    0.0032   -2.5554    0.0000 C   0  0
    0.0000   -1.0607    0.0000 C   0  0  1  0  0  0
    1.0607    0.0000    0.0000 O   0  0
    0.0000    1.0607    0.0000 C   0  0
    0.0000    2.5607    0.0000 O   0  0
   -1.0607    0.0000    0.0000 C   0  0  1  0  0  0
   -2.5554    0.0031    0.0000 C   0  0
   -3.3039    1.3040    0.0000 C   0  0
   -4.8047    1.3071    0.0000 C   0  0
   -5.5532    2.6080    0.0000 C   0  0
   -7.0541    2.6111    0.0000 C   0  0
   -7.8022    3.9113    0.0000 C   0  0
    2.6009   -2.5485    0.0000 O   0  0
    2.5961   -1.0477    0.0000 C   0  0
    1.7283   -0.5507    0.0000 O   0  0
    3.8929   -0.2923    0.0000 C   0  0  1  0  0  0
    5.1969   -1.0354    0.0000 C   0  0
    6.4929   -0.2786    0.0000 C   0  0
    7.7961   -1.0213    0.0000 C   0  0
    6.4850    1.2214    0.0000 C   0  0
    3.8881    1.2085    0.0000 N   0  0
    5.1850    1.9639    0.0000 C   0  0
    5.1801    3.4639    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 14  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22820

> <plate>
PLATE 004

> <well>
B3

> <supplier_cmpd_name>
Orlistat

> <ctcr_id>
4571

> <supplier_cmpd_id>
T0686

> <smiles>
CCCCCCCCCCC[C@@H](C[C@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O

> <pd_targets>
{PNLIP,FASN,DAGLB,ABHD12,KMT2A,MEN1,NR1I2,DAGLA,MAPT,FAAH,ABHD16A,CNR1,ABHD6,LIPC,PLA2G7,LIPG,LPL,LIPF,HSD17B10,USP2,CYP3A4,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor",Hydrolase,Transferase,Reader,"Nuclear receptor","Family A G protein-coupled receptor",Oxidoreductase
,Protease,"Cytochrome P450",Eraser,Bromodomain,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 3","Lysine demethylase","Nuc
lear hormone receptor subfamily 1 group I","Lipid-like ligand receptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor su
bfamily 1 group I member 2","Cannabinoid receptor","Cysteine protease C19 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,Hydrolases,"2.3.1.-  Acyltransferases","Endocannabinoid turnover","Nuclear hormone receptors","G protein-coupled receptors","Glycerophospholipid turnover","Peptidases and proteinase
s","Cytochrome P450","Chromatin modifying enzymes","2-Acylglycerol ester turnover","1I. Vitamin D receptor-like receptors","<i>N</i>-Acylethanolamine turnover","Cannabinoid receptors","Phospholipase A
<sub>2</sub>","SC: Serine (S) Peptidases","CA: Cysteine (C) Peptidases","CYP3 family","1.14.11.- Histone demethylases","S33: Prolyl aminopeptidase","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{Metabolism,Hemostasis,"Metabolism of proteins","Neuronal System","Signal Transduction","Transport of small molecules","Digestion and absorption","Gene expression (Transcription)","Metabolism of vitam
ins and cofactors","Metabolism of lipids","Platelet activation","signaling and aggregation","Post-translational protein modification","Transmission across Chemical Synapses","Signaling by GPCR","Plasm
a lipoprotein assembly",remodeling,"and clearance","Peptide hormone metabolism",Digestion,"Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Metabolism of fat-soluble vitam
ins","Metabolism of steroids","Effects of PIP2 hydrolysis",SUMOylation,"Neurotransmitter receptors and postsynaptic signal transmission","Fatty acid metabolism","GPCR downstream signalling","Plasma li
poprotein clearance",Synthesis,secretion,"and deacylation of Ghrelin","Plasma lipoprotein remodeling","Digestion of dietary lipid","Branched-chain amino acid catabolism","Generic Transcription Pathway
","Biosynthesis of specialized proresolving mediators (SPMs)","Retinoid metabolism and transport","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Arachidonate production from DAG","SUMO E3 
ligases SUMOylate target proteins","Activation of NMDA receptors and postsynaptic events","Arachidonic acid metabolism","G alpha (i) signalling events","Chylomicron clearance","HDL remodeling","Transc
riptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Activation of gene expression by SREBF (SREBP)","SUMOylation of intracellular receptors","Post NMDA receptor activation events","Regul
ation of TP53 Activity","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like SPMs","Regulation of TP53 Deg
radation"}

> <broad_targets>
{CNR1,DAGLA,DAGLB,FASN,LIPF,PNLIP}

> <broad_moa>
{"lipase inhibitor"}

> <synonyms>
{"(S,S,R,R)-Orlistat","(S,S,R,R)Orlistat",Spectrum_001709,Spectrum001709,Spectrum-001709,"Spectrum 001709",Spectrum2_001678,Spectrum2001678,Spectrum2-001678,"Spectrum2 001678",Spectrum3_001670,Spectru
m3001670,Spectrum3-001670,"Spectrum3 001670",Spectrum4_000637,Spectrum4000637,Spectrum4-000637,"Spectrum4 000637",Spectrum5_001472,Spectrum5001472,Spectrum5-001472,"Spectrum5 001472",BSPBio_003459,BSP
Bio003459,BSPBio-003459,"BSPBio 003459",KBioGR_001254,KBioGR001254,KBioGR-001254,"KBioGR 001254",KBioSS_002189,KBioSS002189,KBioSS-002189,"KBioSS 002189",SPECTRUM1504300,SPBio_001895,SPBio001895,SPBio
-001895,"SPBio 001895",KBio2_002189,KBio2002189,KBio2-002189,"KBio2 002189",KBio2_004757,KBio2004757,KBio2-004757,"KBio2 004757",KBio2_007325,KBio2007325,KBio2-007325,"KBio2 007325",KBio3_002679,KBio3
002679,KBio3-002679,"KBio3 002679",HMS1922J19,HMS2093,1504300,ORLISTAT}

> <pdid>
PD001193

> <targets>
{}

> <classes>
{antiobesity,"reversible lipase inhibitor"}

> <pubchem_cids>
{6710691}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 31  0  0  1  0            999 V2000
   10.3003   -4.5074    0.0000 Na  0  3
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
    1.2982   -3.7531    0.0000 C   0  0
    1.2961   -5.2539    0.0000 C   0  0
    2.5943   -6.0070    0.0000 C   0  0  1  0  0  0
    3.8946   -5.2592    0.0000 O   0  0
    2.5922   -7.5078    0.0000 C   0  0
    3.8904   -8.2609    0.0000 C   0  0  1  0  0  0
    5.1907   -7.5131    0.0000 O   0  0
    3.8883   -9.7617    0.0000 C   0  0
    5.1865  -10.5148    0.0000 C   0  0
    6.4868   -9.7671    0.0000 O   0  5
    5.1843  -12.0148    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 19 31  1  0
 31  9  1  0
 31 14  1  0
M  CHG  2   1   1  29  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22821

> <plate>
PLATE 004

> <well>
B4

> <supplier_cmpd_name>
Pravastatin sodium

> <ctcr_id>
5153

> <supplier_cmpd_id>
T0672

> <smiles>
[Na+].CCC(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)C12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SPECTRUM1505803,HMS1922H10,HMS2093F04,CCG-39051,CCG39051,T0672,1505803,"Pravastatin sodium","PRAVASTATIN SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{antihyperlipidemic,"HMGCoA reductase inhibitor"}

> <pubchem_cids>
{23682220}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 S   0  0
   -1.2817   -2.2191    0.0000 O   0  0
   -3.9144   -2.2193    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16  9  1  0
 16 17  2  0
 17  5  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22822

> <plate>
PLATE 004

> <well>
B5

> <supplier_cmpd_name>
Chlorothiazide

> <ctcr_id>
11053

> <supplier_cmpd_id>
T0677

> <smiles>
NS(=O)(=O)c1c(Cl)cc2NC=NS(=O)(=O)c2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{chlorothiazide,58-94-6,58946,Diuril,Chlorothiazid,Chlorthiazide,Chlotride,Thiazide,Chlortiazid,Chlorosal,Chlorurit,Saluretil,Warduzide,Alurene,Clotride,Diuresal,Diurilix,Diurite,Diutrid,Salisan,Salun
il,Saluric,Yadalan,Flumen,Minzil,Urinex,Neo-Dem,NeoDem,T0677,Chlorothiazide}

> <pdid>

> <targets>
{"Carbonic anhydrase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{2720}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  3
 11  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22823

> <plate>
PLATE 004

> <well>
B6

> <supplier_cmpd_name>
Coumarin

> <ctcr_id>
5157

> <supplier_cmpd_id>
T0775

> <smiles>
O=C1Oc2ccccc2C=C1

> <pd_targets>
{CA7,CA2,CA1,CA6,ACHE,CA14,MAOA,CA5B,CA4,LMNA,CA3,CA13,MAOB,CA5A,CA12,CA15,CA9}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Lyase,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Acetylcholine turnover","Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Cell Cycle","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cytokine Si
gnaling in Immune system","Metabolism of lipids","Biological oxidations",Mitotic,"Cellular responses to stress","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Ph
ospholipid metabolism","Phase I - Functionalization of compounds","M Phase","Cellular response to hypoxia","Interleukin-12 family signaling","Glycerophospholipid biosynthesis","Amine Oxidase reactions
","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Synthesis of PC","Biogenic amines are oxidatively deaminated to aldehydes by 
MAOA and MAOB","Mitotic Anaphase","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformati
on"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA6,CA9,CYP2A6}

> <broad_moa>
{"vitamin K antagonist"}

> <synonyms>
{91-64-5,91645,2H-Chromen-2-one,2HChromen2one,2H-1-Benzopyran-2-one,2H1Benzopyran2one,cumarin,"1,2-Benzopyrone","1,2Benzopyrone",Rattex,chromen-2-one,chromen2one,"Coumarinic anhydride","Tonka bean cam
phor",Coumarine,Benzo-alpha-pyrone,Benzoalphapyrone,"cis-o-Coumarinic acid lactone","cisoCoumarinic acid lactone","o-Hydroxycinnamic acid lactone","oHydroxycinnamic acid lactone",o-Hy,oHy,T0775,140020
8,Coumarin,COUMARIN}

> <pdid>
PD002499

> <targets>
{}

> <classes>
{antihyperglycaemic,antineoplastic,antiinflammatory}

> <pubchem_cids>
{323}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 S   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8154    4.6596    0.0000 C   0  0
   -6.3072    4.8166    0.0000 O   0  0
   -3.9339    5.8732    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  3  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  2  0
 20 21  1  0
 20 22  1  0
 22 14  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22824

> <plate>
PLATE 004

> <well>
B7

> <supplier_cmpd_name>
Febuxostat

> <ctcr_id>
4167

> <supplier_cmpd_id>
T0773

> <smiles>
CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2

> <pd_targets>
{XDH,ABCC4,ABCB11}

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

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","ATP-binding cassette transporter family","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Hemostasis,"Metabolism of nucleotides","Platelet activation","signaling and aggregation","Metabolism of lipids","Nucleobase catabolism","Response to elevated platelet cytosolic Ca2+","Meta
bolism of steroids","Purine catabolism","Platelet degranulation","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydrox
ycholesterol"}

> <broad_targets>
{XDH}

> <broad_moa>
{"xanthine oxidase inhibitor"}

> <synonyms>
{"thyl-thiazole-5-carboxylic acid","thylthiazole5carboxylic acid",Febuxostat,144060-53-7,144060537,Adenuric,Uloric,"2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid","2(3cyano4isobutox
yphenyl)4methylthiazole5carboxylic acid","Tei 6720",Tei-6720,Tei6720,Feburic,"TMX 67",TMX-67,TMX67,Zurig,C16H16N2O3S,UNII-101V0R1N2E,UNII101V0R1N2E,"Febuxostat (Uloric)",2-(3-CYA,2(3CYA,T0773,S1547}

> <pdid>
PD009360

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{134018}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    6.4950    3.7465    0.0000 O   0  0
    5.1975    2.9939    0.0000 C   0  0
    5.1996    1.4930    0.0000 C   0  0  1  0  0  0
    3.9001    0.7439    0.0000 O   0  0
    3.8990   -0.7562    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
    0.0042   -5.9990    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1976   -1.5070    0.0000 C   0  0  2  0  0  0
    5.1967   -3.0070    0.0000 O   0  0
    6.4972   -0.7578    0.0000 C   0  0  1  0  0  0
    7.7957   -1.5087    0.0000 O   0  0
    6.4982    0.7422    0.0000 C   0  0  2  0  0  0
    7.7977    1.4913    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25  7  1  0
 25 17  1  0
  5 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30  3  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22825

> <plate>
PLATE 004

> <well>
B8

> <supplier_cmpd_name>
Casanthranol

> <ctcr_id>
6422

> <supplier_cmpd_id>
T0771

> <smiles>
OC[C@H]1O[C@@H](OC2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR-05000002669,SR05000002669,Spectrum_000007,Spectrum000007,Spectrum-000007,"Spectrum 000007",Spectrum2_001937,Spectrum2001937,Spectrum2-001937,"Spectrum2 001937",Spectrum3_001595,Spectrum3001595,Spe
ctrum3-001595,"Spectrum3 001595",Spectrum4_001786,Spectrum4001786,Spectrum4-001786,"Spectrum4 001786",Spectrum5_000431,Spectrum5000431,Spectrum5-000431,"Spectrum5 000431",BSPBio_003190,BSPBio003190,BS
PBio-003190,"BSPBio 003190",KBioGR_002333,KBioGR002333,KBioGR-002333,"KBioGR 002333",KBioSS_000347,KBioSS000347,KBioSS-000347,"KBioSS 000347",DivK1c_000270,DivK1c000270,DivK1c-000270,"DivK1c 000270",S
PECTRUM1503427,SPBio_001973,SPBio001973,SPBio-001973,"SPBio 001973",HMS500N12,KBio1_000270,KBio1000270,KBio1-000270,"KBio1 000270",KBio2_000347,KBio2000347,KBio2-000347,"KBio2 000347",KBio2_002915,KBi
o2002915,KBio2-002915,"KBio2 002915",KBio2_005483,KBio2005483,KBio2-005483,"KBio2 005483",KBi,T0771,1503427,Casanthranol,ALOIN}

> <pdid>
PD055494

> <targets>
{}

> <classes>
{laxative,cathartic}

> <pubchem_cids>
{3010922}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 S   0  0
   -5.8570    1.2946    0.0000 O   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 N   0  0
   -9.6042   -0.0082    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
  -11.8542   -1.3073    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3518   -3.9076    0.0000 O   0  0
   -9.5998   -5.2055    0.0000 C   0  0
   -8.1041   -2.6062    0.0000 C   0  0
   -7.3541   -3.9052    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
 11  3  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22826

> <plate>
PLATE 004

> <well>
B9

> <supplier_cmpd_name>
Omeprazole

> <ctcr_id>
1111

> <supplier_cmpd_id>
T0757

> <smiles>
COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C

> <pd_targets>
{FASN,CYP2C9,HPGD,DDAH1,CYP3A4,KDM4E,ALDH1A1,FFP,ALD,RORC,CYP1A2,ATP4A,ATP4B,HSD17B10,HTT,MCL1,ABCB1,CYP2C19,MAPT,PKM,ABCB11,GSTO1,ATP1A1,ATP1A2,ATP1A3,ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,KMT2A,MEN1,ENG
ASE,BRS3,CLCN2,AHR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Transporter,"Unclassified protein","Other cytosolic protein","Membrane receptor","Ion channel",Transferase,"Cytochrome P450",Hydrolase,Eraser,Oxid
oreductase,"Nuclear receptor","Primary active transporter",Reader,"Family A G protein-coupled receptor","Other ion channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Lysine demethylase","
Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","P-type ATPase","ATP-binding cassette",Bromodomain,"Peptide receptor (family A GPCR)","Chloride channel","Cytochrome P450 family 2C","C
ytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Hydrogen potassium ATPase","ABCB subfamily","Sodium potassium ATPase",
"Short peptide receptor (family A GPCR)","ClC chloride channel","Cytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P4
50 2C19","GRP-related receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","2.3.1.-  Acyltransferases","Cytochrome P450","Eicosanoid turnover","L-Arginine turnover","Chromatin modifying enzymes","Nuclear 
hormone receptors","B-cell lymphoma 2 (Bcl-2) protein family","ATP-binding cassette transporter family","2.7.1.40 Pyruvate kinases","2.5.1.18 Glutathione transferases","G protein-coupled receptors","P
-type ATPases","Other ion channels","Aryl hydrocarbon receptor","CYP2 family: drug metabolising subset","Prostaglandin synthases","Dimethylarginine dimethylaminohydrolases","CYP3 family","1.14.11.- Hi
stone demethylases","1F. Retinoic acid-related orphans","CYP1 family","ABCB subfamily","Orphan and other 7TM receptors","P2C P-type ATPases","Chloride channels","Class A Orphans",H<sup>+</sup>/K<sup>+
</sup>-ATPases,"ClC family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Neuronal System","Metabolism of proteins","Signal Transduction","Transport of small molecules","Metabolism of lipids","Biological oxidati
ons","Metabolism of nitric oxide: NOS3 activation and regulation","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Cytokine Signaling in Immune system","Abacavir transpor
t and metabolism","Transmission across Chemical Synapses","Metabolism of carbohydrates","Post-translational protein modification","Signaling by GPCR","Ion channel transport","Metabolism of steroids","
Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","eNOS activation","Generic Transcription Pathway","Branched-chain amino acid catabolism","Signalin
g by Interleukins","Abacavir transmembrane transport","Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","Asparagine N-linked glycosylation","GPCR ligand binding","
Ion transport by P-type ATPases","Stimuli-sensing channels","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",
"Ethanol oxidation","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Interleukin-4 and Interleukin-13 signaling","Activation of NMDA receptors and postsynaptic events",Glyc
olysis,"Bile acid and bile salt metabolism","Interleukin-12 family signaling","N-glycan trimming in the ER and Calnexin/Calreticulin cycle","Class A/1 (Rhodopsin-like receptors)","Activation of gene e
xpression by SREBF (SREBP)",Xenobiotics,"Biosynthesis of D-series resolvins","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activit
y","Post NMDA receptor activation events","Synthesis of bile acids and bile salts","Interleukin-12 signaling","Peptide ligand-binding receptors","Endogenous sterols","CYP2E1 reactions","Biosynthesis o
f maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"
,"Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{ATP4A,CLCN2}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{SR-01000003003,SR01000003003,Omperazole,omeprazole,73590-58-6,73590586,Prilosec,Losec,Antra,Esomeprazole,Omeprazon,Audazol,Omapren,Omepral,Parizac,Zegerid,Mopral,Miol,Belmazol,Ceprandal,Dizprazol,Dud
encer,Emeproton,Epirazole,Gastrimut,Gastroloc,Gibancer,Indurgan,Inhi,SAM001246900,1505693,Prestw-493,CPD000058847,OMEPRAZOLE,Omeprazole}

> <pdid>
PD000331

> <targets>
{}

> <classes>
{"gastric acid depressant"}

> <pubchem_cids>
{4594}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22827

> <plate>
PLATE 004

> <well>
B10

> <supplier_cmpd_name>
Salicylanilide

> <ctcr_id>
2869

> <supplier_cmpd_id>
T0753

> <smiles>
Oc1ccccc1C(=O)Nc2ccccc2

> <pd_targets>
{HSD17B10,LMNA,HPGD,STX1,KMT2A,MEN1,HTT,TP53,KDM4E,AMPC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein","Epigenetic regulator","Transcription factor",Oxidoreductase,Reader,Eraser,Hydrolase,Bromodomain,"Lysine demethylase","Jumonji domain-containing"
}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Branch
ed-chain amino acid catabolism","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Mitotic Metaphase and Anaphase","Bi
osynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","p53-Dependent G1/S DNA damage checkpoint","Mitotic Anaphase","Biosynthesis of D-series resolvins","Regulation of MECP2 expression
 and activity","p53-Dependent G1 DNA Damage Response","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin l
igase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"other antibiotic"}

> <synonyms>
{87-17-2,87172,2-Hydroxy-N-phenylbenzamide,2HydroxyNphenylbenzamide,N-Phenylsalicylamide,NPhenylsalicylamide,Salinide,"Benzamide, 2-hydroxy-N-phenyl-","Benzamide, 2hydroxyNphenyl",Salinidol,Salicylani
lid,Salifebrin,Ansadol,"Salicylic acid anilide",Salnide,2-Hydroxybenzanilide,2Hydroxybenzanilide,Aseptolan,Hyanilid,Shirlan,o-,o,T0753,S4187,300618,Salicylanilide,SALICYLANILIDE}

> <pdid>
PD001994

> <targets>
{HIV,HIV Integrase}

> <classes>
{fungicide,antipyretic,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6872}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 29  0  0  0  0            999 V2000
   23.0262  -11.7218    0.0000 C   0  0
   22.1420  -10.5101    0.0000 C   0  0
   20.6496  -10.6691    0.0000 C   0  0
   19.7650   -9.4568    0.0000 C   0  0
   18.2726   -9.6158    0.0000 C   0  0
   17.3879   -8.4035    0.0000 C   0  0
   15.8955   -8.5625    0.0000 C   0  0
   15.0108   -7.3501    0.0000 C   0  0
   13.5185   -7.5092    0.0000 C   0  0
   12.6338   -6.2968    0.0000 C   0  0
   11.1414   -6.4558    0.0000 C   0  0
   10.2567   -5.2435    0.0000 C   0  0
    8.7644   -5.4025    0.0000 C   0  0
    7.8797   -4.1902    0.0000 C   0  0
    6.3873   -4.3492    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    6.1103   -1.7655    0.0000 O   0  0
    4.0102   -3.2959    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
   -2.6401    0.8578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 22  1  0
 27 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22828

> <plate>
PLATE 004

> <well>
B11

> <supplier_cmpd_name>
L-Ascorbyl 6-palmitate

> <ctcr_id>
5251

> <supplier_cmpd_id>
T0752

> <smiles>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(=C1O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ASCORBYL 6PALMITAT","Cetyl ascorbate",Ondascora,Quicifal,"Ascorbyl palmitic acid","L-Ascorbyl palmitate","LAscorbyl palmitate","Palmitoyl L-ascorbic acid","Palmitoyl Lascorbic acid",6-Monopalmitoyl-
L-ascorbate,6MonopalmitoylLascorbate,"1-Ascorbyl palmitate","1Ascorbyl palmitate","Ascorbic acid palmitate","6-Hexadecanoyl-L-ascorbic acid","6HexadecanoylLascorbic acid",L-Asco,LAsco,S2532,"L-Ascorby
l 6-palmitate"}

> <pdid>
PD000305

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{54676825}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    3.1202   -2.0921    0.0000 O   0  5
    1.6281   -2.2462    0.0000 N   0  3
    1.0161   -3.6157    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 N   0  0
   -1.3071    5.0236    0.0000 N   0  0
   -0.0936    5.8834    0.0000 C   0  0
   -0.5571    7.3100    0.0000 C   0  0
   -2.0571    7.3100    0.0000 O   0  0
   -2.5206    5.8834    0.0000 C   0  0
   -3.9444    5.4113    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22829

> <plate>
PLATE 004

> <well>
C2

> <supplier_cmpd_name>
Furazolidone

> <ctcr_id>
3514

> <supplier_cmpd_id>
T0751

> <smiles>
[O-][N+](=O)c1oc(cc1)C=NN2CCOC2=O

> <pd_targets>
{LMNA,MAPT,TP53,ATM,FFP,ALDH1A1,ALOX15,RORC}

> <pathway_gtopdb>
{"Other nuclear protein","Other cytosolic protein","Transcription factor",Enzyme,Kinase,Transferase,Oxidoreductase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","Atypical 
protein kinase group","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","Nuclear hormone receptors",Atypical,Lipoxygenases,"1F. Retinoic acid-related orphans","Phosphatidyl inositol 3' kinase-related kinases 
(PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"Gene expression (Transcription)",Mitotic,"Transmission across Chemical Synapses","Cell Cycle Checkpoints","Biological oxidations","Metabolism of lipids","RN
A Polymerase II Transcription","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Biosynthesis of spe
cialized proresolving mediators (SPMs)","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoin
t","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Mitotic Anaphase","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Biosyn
thesis of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Stabilization of p53","Biosynthesis of DPAn-3-
derived protectins and resolvins","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{furazolidone,67-45-8,67458,"2-Oxazolidinone, 3-(((5-nitro-2-furanyl)methylene)amino)-","2Oxazolidinone, 3(((5nitro2furanyl)methylene)amino)",Furazolidona,Furazolidonum,Furazolidone-d4,Furazolidoned4,
"NF 180 custom mix ten",UNII-5J9CPU3RE0,UNII5J9CPU3RE0,5J9CPU3RE0,CHEBI:5195,Nifurazolidonum,Furazolum,Prestwick_1067,Prestwick1067,Prestwick-1067,"Prestwick 1067",Spectrum_001098,Spectrum001098,Spect
rum-001098,"Spectrum 001098",Prestw-808,Furazolidone}

> <pdid>
PD002325

> <targets>
{Antibiotic,Apoptosis,Bacterial}

> <classes>
{Anti-infection,Apoptosis}

> <pubchem_cids>
{3435}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -9.1021    3.7352    0.0000 N   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22830

> <plate>
PLATE 004

> <well>
C3

> <supplier_cmpd_name>
Sulfameter

> <ctcr_id>
2140

> <supplier_cmpd_id>
T0748

> <smiles>
COc1cnc(N[S](=O)(=O)c2ccc(N)cc2)nc1

> <pd_targets>
{LMNA,AMPC,FOLP}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Hydrolase,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{sulfameter,651-06-9,651069,5-Methoxysulfadiazine,5Methoxysulfadiazine,Sulfametoxydiazine,Sulfamethoxydiazine,Sulfamethoxine,Sulfametin,4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide,4aminoN(5m
ethoxypyrimidin2yl)benzenesulfonamide,Sulphamethoxydiazine,Sulfamethoxypyrimidine,Sulfametorine,Sulphameter,Sulla,Methoxy,T0748,1501155,Prestw-769,Sulfameter,SULFAMETER}

> <pdid>
PD001488

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{5326}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22831

> <plate>
PLATE 004

> <well>
C4

> <supplier_cmpd_name>
Orotic acid

> <ctcr_id>
27

> <supplier_cmpd_id>
T0746

> <smiles>
OC(=O)C1=CC(=O)NC(=O)N1

> <pd_targets>
{ALDH1A1,FFP,LMNA,PYRC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Ethanol oxidation","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope 
(NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DHODH}

> <broad_moa>
{}

> <synonyms>
{CARBOXYURACI,"Orotic acid",65-86-1,65861,6-Carboxyuracil,6Carboxyuracil,Orodin,Oropur,Orotonin,Orotonsan,"Vitamin B13",Oroturic,Orotyl,"Whey factor","2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxyl
ic acid","2,6dioxo1,2,3,6tetrahydropyrimidine4carboxylic acid","Uracil-6-carboxylic acid","Uracil6carboxylic acid","6-Uracilcarboxylic acid","6Uracilcarboxylic acid","Animal gala",T5078,T0746,S2336,"O
rotic Acid Monohydrate","Orotic acid (6-Carboxyuracil)"}

> <pdid>
PD001471

> <targets>
{Others,Endogenous Metabolite,Nucleoside Antimetabolite/Analog}

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

> <pubchem_cids>
{967}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  7  4  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 O   0  0
    1.3000    0.7500    0.0000 P   0  0
    1.3000    2.2500    0.0000 O   0  5
    2.5993    0.0004    0.0000 F   0  0
    1.3000   -0.7500    0.0000 O   0  5
    7.6000    0.7500    0.0000 Na  0  3
    5.1000    0.7500    0.0000 Na  0  3
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  CHG  4   3  -1   5  -1   6   1   7   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22832

> <plate>
PLATE 004

> <well>
C5

> <supplier_cmpd_name>
Disodium monofluorophosphate

> <ctcr_id>
11702

> <supplier_cmpd_id>
T0745

> <smiles>
O=P([O-])(F)[O-].[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS015960447,CCG-213673,CCG213673,DB09484,"SODIUM MONOFLUOROPHOSPHATE",10163-15-2,10163152,"Sodium fluorophosphate","Disodium monofluorophosphate","Disodium fluorophosphate","Phosphorofluoridic acid
, disodium salt","Sodium phosphorofluoridate",T0745}

> <pdid>
PD000145

> <targets>
{"phosphorylase phosphatase","alkaline phosphatase","pyruvate kinase"}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{24266}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   2   1  10  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22833

> <plate>
PLATE 004

> <well>
C6

> <supplier_cmpd_name>
DL-Carnitine

> <ctcr_id>
5814

> <supplier_cmpd_id>
T0743

> <smiles>
C[N+](C)(C)C[C@H](O)CC([O-])=O

> <pd_targets>
{AMPC,CPT2,CPT1B,CPT1A,SLC22A16}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Transferase,Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic zwitterions/cation transporters (OCTN)"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Carnitine metabolism","Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","met
al ions and amine compounds","Organic cation/anion/zwitterion transport","Organic cation transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L-carnitine,Lcarnitine,Levocarnitine,541-15-1,541151,"vitamin BT",(R)-Carnitine,(R)Carnitine,Carnitor,(-)-Carnitine,()Carnitine,(-)-L-Carnitine,()LCarnitine,Karnitin,L-(-)-Carnitine,L()Carnitine,Carn
itene,bicarnesine,Levocarnitina,Metina,"L-Carnitine inner salt","LCarnitine inner salt",Levocarnitinum,Carniking,Carnilean,Carnitine,T0846,T0743,1505437,L(-)-Carnitine,DL-Carnitine,LEVOCARNITINE}

> <pdid>
PD000410

> <targets>
{}

> <classes>
{"cofactor for fatty acid metabolism","replenisher in arterial disease"}

> <pubchem_cids>
{10917}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 S   0  0
   -3.8933    3.7570    0.0000 S   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -6.4886    5.2609    0.0000 C   0  0
   -7.7876    6.0110    0.0000 N   0  0
   -7.7876    7.5110    0.0000 C   0  0
   -9.0866    8.2610    0.0000 C   0  0
   -6.4885    8.2609    0.0000 C   0  0
   -6.4885    9.7609    0.0000 O   0  0
   -5.1895    7.5109    0.0000 C   0  0
   -3.8882    8.2587    0.0000 C   0  0
   -2.5902    7.5068    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  2  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22834

> <plate>
PLATE 004

> <well>
C7

> <supplier_cmpd_name>
Pyrithioxin

> <ctcr_id>
11057

> <supplier_cmpd_id>
T0905

> <smiles>
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{PYRITINOL,Pyrithioxin,1098-97-1,1098971,Pyrithioxine,Bonifen,Encefabol,Piritinol,Bonol,"Pyridoxine disulfide","Vitamin B6 disulfide",Epocan,Dipyridoxolyldisulfide,Pyridoxine-5-disulfide,Pyridoxine5di
sulfide,C16H20N2O4S2,UNII-AK5Q5FZH2R,UNIIAK5Q5FZH2R,AK5Q5FZH2R,4-Pyridinemethanol,4Pyridinemethanol,3,3',T0905}

> <pdid>
PD000290

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14190}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1017   -6.1219    0.0000 S   0  0
    4.6332   -7.5468    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22835

> <plate>
PLATE 004

> <well>
C8

> <supplier_cmpd_name>
Urea

> <ctcr_id>
4608

> <supplier_cmpd_id>
T0738

> <smiles>
S=C(Nc1ccccc1)Nc2sccn2

> <pd_targets>
{KMT2A,ALDH1A1,ALD,CYP2D6,CYP3A4,CYP1A2,TGR,BLM,THPO,RAB9A,MEN1,NPC1,HTT,CYP2C19,PKM,LMNA,MAPK1,NFKB1,SMN1,NPSR1,CYP2C9,LEF,GAA,PYK,PMP22,FFP,HSD17B10,MTOR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein",Transporter,"Other nuclear protein","Other cytosolic protein","Membrane receptor",Reader,Oxidoreductase,"Cytochrome P450",Hydrolase,Kinase,"Family
 A G protein-coupled receptor",Protease,Transferase,Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Protein Kinase","Methyl-lysine/arginine binding protei
n","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2C","CMGC protein kinase group","Tu
dor domain","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Atypical protein kinase group","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2C19
","CMGC protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 2C9","Metallo protease M34 family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinas
e FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","Cytochrome P450","SLC superfamily of solute carriers","2.7.1.40 Pyruvate kinases","Kinases (EC 2.7.x.x)","G protein-coupled receptors","3
.2.1.- Glycosidases","2.1.1.43 Histone methyltransferases (HMTs)","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family","SLC65 NPC-type cholesterol transporters","CMGC: Containing CDK",M
APK,GSK3,"CLK families","Neuropeptide S receptor",Atypical,"Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfa
mily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"DNA Repair",Hemostasis,"Signal Transduction","Transport of small molecules","Cell Cycle","Immune System","Metabolism of RNA",Disease,"Developmental Biolo
gy","RNA Polymerase II Transcription","Biological oxidations","Metabolism of lipids","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregation","Signaling by Rho GTPases","Plas
ma lipoprotein assembly",remodeling,"and clearance","Metabolism of carbohydrates",Mitotic,"Innate Immune System","Cytokine Signaling in Immune system","Metabolism of non-coding RNA","Infectious diseas
e","Diseases of metabolism","Nervous system development","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Phase I - Functionalization of compounds","Biosynthesis of special
ized proresolving mediators (SPMs)","Homology Directed Repair","Platelet Aggregation (Plug Formation)","Rho GTPase cycle","Plasma lipoprotein clearance","Glucose metabolism","M Phase","Toll-like Recep
tor Cascades","Signaling by Interleukins","snRNP Assembly","Leishmania infection","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Branched-chain amino acid catabolism","Transcriptional regulation by RUNX1","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived S
PMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","RHOBTB GTPase Cycle","LDL clearance","Transcriptional Regulation by MECP2",Glycolysis,"Mitotic Metaphase and Anaphas
e","Toll Like Receptor 5 (TLR5) Cascade","Interleukin-1 family signaling","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Glycogen storage diseases","Transcriptional
 Regulation by TP53","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function",Xenobiotics,"Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","RHOBTB
3 ATPase cycle","Regulation of MECP2 expression and activity","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania
 parasite infection","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylat
ed by CYP1A2","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP kinase activation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory c
ytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ 
Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1-phenyl-3-(2-thiazolyl)-2-thiourea,1phenyl3(2thiazolyl)2thiourea,14901-16-7,14901167,"Thiourea, N-phenyl-N'-2-thiazolyl-","Thiourea, NphenylN'2thiazolyl",1-Phenyl-3-(thiazol-2-yl)thiourea,1Phenyl3(t
hiazol2yl)thiourea,PHENYLTHIAZOLYLTHIOUREA,1-Phenyl-3-(2-thiazolyl)thiourea,1Phenyl3(2thiazolyl)thiourea,"1-phenyl-3-(1,3-thiazol-2-yl)thiourea","1phenyl3(1,3thiazol2yl)thiourea",Urea,1-phenyl-3-(2-th
iazo,1phenyl3(2thiazo,NSC139257,"NSC 139257","U 14624"}

> <pdid>
PD015136

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{719408}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 10  8  0  0  0  0            999 V2000
    9.0000    0.3750    0.0000 Cl  0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    1.3000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 N   0  0
    6.4992    0.7496    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22836

> <plate>
PLATE 004

> <well>
C9

> <supplier_cmpd_name>
Metformin hydrochloride

> <ctcr_id>
1065

> <supplier_cmpd_id>
T0740

> <smiles>
Cl.CN(C)C(=N)NC(N)=N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"amino((dimethylamino)iminomethyl)carboxamidine, chloride","Metformin HCl form I","Metformin HCl form II",SBB056982,AKOS024362789,ST50993881,"Metformin hydrochloride",1115-70-4,1115704,"1,1-Dimethylb
iguanide hydrochloride","1,1Dimethylbiguanide hydrochloride","Metformin HCL",1505814,Prestw-4,"METFORMIN HYDROCHLORIDE"}

> <pdid>
PD010095

> <targets>
{}

> <classes>
{antidiabetic}

> <pubchem_cids>
{43833340,14219,53630812}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22837

> <plate>
PLATE 004

> <well>
C10

> <supplier_cmpd_name>
Nicotinic acid

> <ctcr_id>
3573

> <supplier_cmpd_id>
T0879

> <smiles>
OC(=O)c1cccnc1

> <pd_targets>
{HCAR2,ALDH1A1,GAA,APP,HCAR3,HCAR1,QPRT,NNMT}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,Hydrolase,Transferase,"Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid rece
ptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","3.2.1.- Glycosidases","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Immune System","Signaling by GPCR","Biological oxidations","Diseases of metabolism","Innate Immune System","Metabolism of vitamins and cofactors","GPCR ligan
d binding","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Metabolism of water-soluble vitamins and cofactors","Class A/1 (Rhodopsin-lik
e receptors)","Ethanol oxidation","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Cascade","Nicotinate metabolism","Hydroxycarboxylic acid-binding receptors","Glycogen storage disease type II
 (GAA)","MyD88 cascade initiated on plasma membrane","Nicotinamide salvaging","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{DGAT2,HCAR1,HCAR2,HCAR3,NNMT,QPRT}

> <broad_moa>
{"NAD precursor","vitamin B"}

> <synonyms>
{"nicotinic acid",niacin,59-67-6,59676,"Pyridine-3-carboxylic acid","Pyridine3carboxylic acid","3-pyridinecarboxylic acid","3pyridinecarboxylic acid",3-Carboxypyridine,3Carboxypyridine,wampocap,Niaspa
n,Apelagrin,Pellagrin,Akotin,Daskil,Efacin,Pelonin,"Acidum nicotinicum",Linic,nicamin,nicobid,nicoca,T0879,SAM002554917,1500430,Prestw-881,"Nicotinic acid",CPD000059024,NIACIN,Niacin}

> <pdid>
PD001840

> <targets>
{}

> <classes>
{"vitamin (enzyme cofactor)",antihyperlipidemic}

> <pubchem_cids>
{117629482,938}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1253   -4.3743    0.0000 C   0  0
   -6.5929   -4.6844    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 10 16  1  0
 16  7  2  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22838

> <plate>
PLATE 004

> <well>
C11

> <supplier_cmpd_name>
Diprophylline

> <ctcr_id>
4616

> <supplier_cmpd_id>
T0892

> <smiles>
CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O

> <pd_targets>
{AMPC,PDE3A,PDE4A,PDE4B,PDE4C,PDE4D,ADORA1,ADORA2A,LMNA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein",Hydrolase,Phosphodiesterase,"Family A G protein-coupled receptor","Phosphodiesterase 3","Phosphodiesterase 4","Small molecule receptor (family A GPC
R)","Phosphodiesterase 3A","Phosphodiesterase 4A","Phosphodiesterase 4B","Phosphodiesterase 4C","Phosphodiesterase 4D","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

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

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Signaling by GPCR","Infectious disease",Mitotic,"GPCR downstream signalling","GPCR ligand binding","Leishmania infection","M Phase","G alpha (s) signalling
 events","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Opioid Signalling","Nucleotide-like (puriner
gic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","DARPP-32 events","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines product
ion","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PDE4A}

> <broad_moa>
{"adenosine receptor antagonist","phosphodiesterase inhibitor"}

> <synonyms>
{dyphylline,Diprophylline,479-18-5,479185,"7-(2,3-Dihydroxypropyl)theophylline","7(2,3Dihydroxypropyl)theophylline",Diphylline,Lufyllin,Neothylline,Diprophyllin,Glyphylline,Aristophyllin,Diprofilline,
Dipropylline,Neutrafillina,Neutraphyllin,Neutraphylline,Neutroxantina,Propy,T0892,1500269,Prestw-33,DYPHYLLINE}

> <pdid>
PD002354

> <targets>
{}

> <classes>
{bronchodilator,"PDE inhibitor",vasodilator}

> <pubchem_cids>
{3182}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
   -0.2091   -6.3568    0.0000 N   0  0
    1.2830   -6.2026    0.0000 C   0  0
    2.1621   -7.4180    0.0000 O   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -0.0031    2.7742    0.0000 N   0  3
    1.2946    3.5265    0.0000 O   0  5
   -1.3033    3.5223    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
M  CHG  2  12   1  13  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22839

> <plate>
PLATE 004

> <well>
D2

> <supplier_cmpd_name>
Furacilin

> <ctcr_id>
6585

> <supplier_cmpd_id>
T0897

> <smiles>
NC(=O)N/N=C/c1oc(cc1)[N+]([O-])=O

> <pd_targets>
{ALDH1A1,LMNA,RORC,TP53,CYP3A4,KDM4E,TGR,GOR}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Epigenetic regulator",Oxidoreductase,"Nuclear receptor","Cytochrome P450",Eraser,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 
3","Lysine demethylase","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 
3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","Chromatin modifying enzymes","1F. Retinoic acid-related orphans","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Gene expression (Transcription)","Biological oxidations",Mitotic,"RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lipids","Phase I - Functionalizatio
n of compounds","M Phase","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Mitotic Metaphase and Anaphase"
,"Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","p53-Depend
ent G1 DNA Damage Response","Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","
Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA inhibitor"}

> <synonyms>
{nitrofurazone,Nitrofural,Furacilin,59-87-0,59870,Furacin,Furacillin,Actin-N,ActinN,Aldomycin,Furacine,Furaldon,Nifuzon,"5-Nitro-2-furaldehyde semicarbazone","5Nitro2furaldehyde semicarbazone",Babroci
d,Chemofuran,Furacinetten,Furacoccid,Furacycline,Furaziline,Furazone,Mastofuran,Monafuracin,N,T0897,1500434,Prestw-492,NITROFURAZONE}

> <pdid>
PD001837

> <targets>
{}

> <classes>
{"antiinfective (topical)"}

> <pubchem_cids>
{5447130}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    3.3031   -3.1008    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    1.0340   -4.4110    0.0000 C   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.3959    2.2452    0.0000 C   0  0
   -0.1471    3.0778    0.0000 O   0  0
   -0.2429    4.5755    0.0000 S   0  0
   -1.5873    5.2407    0.0000 N   0  0
    1.0052    5.4077    0.0000 O   0  0
   -0.3392    6.0724    0.0000 O   0  0
   -2.7117    1.2364    0.0000 O   0  0
   -3.6011    0.0285    0.0000 C   0  0
   -4.3232    1.3433    0.0000 C   0  0
   -4.3401   -1.2768    0.0000 C   0  0
   -2.7272   -1.1906    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3114   -2.9665    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 20 19  1  6
 20  8  1  0
 20 21  1  0
 21  5  1  0
 21 22  1  1
 22  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22840

> <plate>
PLATE 004

> <well>
D3

> <supplier_cmpd_name>
Topiramate

> <ctcr_id>
2215

> <supplier_cmpd_id>
T0675

> <smiles>
CC1(C)O[C@@H]2CO[C@@]3(CO[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1

> <pd_targets>
{MTCA2,CA2,CA4,CA9,CA12,CA7,CA5A,CA1,CA5B,CA14,CA13,CA6,CYNT,CA15,MTCA1,NCE103,SCN2A,SCN10A,SCN11A,SCN1A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GAB
RB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIK1,GRIK2,GRIK3,GRIK4,GRIK5,GRIA1,GRIA2,GRIA3,GRIA4,CA3,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Lyase,"Voltage-gated ion channel","Ligand-gated ion channel","Voltage-gated sodium channel","GABA-A receptor","Ionotropic glutamate receptor","Kainate receptor","AMPA receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels","Carbonic anhydrases","Voltage-gated ion channels","Ligand-gated ion channels","Voltage-gated sodium channels","GABA<sub>A</sub> receptors"}

> <pathway_reactome>
{"Transport of small molecules","Cellular responses to external stimuli",Metabolism,"Immune System","Developmental Biology","Neuronal System","O2/CO2 exchange in erythrocytes","Cellular responses to s
tress","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","Nervous system development","Transmission across Chemical Synapses","Erythrocytes take up carbon dioxide and rele
ase oxygen","Cellular response to hypoxia","Signaling by Interleukins","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of gene expression by Hypoxia-induc
ible Factor","Interleukin-12 family signaling","L1CAM interactions","GABA receptor activation","Interleukin-12 signaling","Interaction between L1 and Ankyrins","Gene and protein expression by JAK-STAT
 signaling after Interleukin-12 stimulation"}

> <broad_targets>
{CA1,CA12,CA2,CA4,CA7,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GRIA1,GRIA2,GRIA3,GRIA4,GRIK1,GRIK2,GRIK3,GRIK4,GRIK5,SCN10A,SCN11A,SC
N1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"carbonic anhydrase inhibitor","glutamate receptor antagonist","kainate receptor antagonist"}

> <synonyms>
{97240-79-4,97240794,Topamax,Epitomax,"Topamax Sprinkle",Tipiramate,Topiramatum,McN-4853,McN4853,Tipiramato,Topiramato,"McN 4853",C12H21NO8S,RWJ-17021-000,RWJ17021000,RWJ-17021,RWJ17021,"2,3:4,5-Bis-O
-(1-methylethylidene)-beta-D-fructopyranose sulfamate","2,3:4,5BisO(1methylethylidene)betaDfructopyranose sulfamate",2,3:4,5-Di-O-i,5DiOi,T0675,SAM001246601,1505801,Prestw-1493,Topiramate,CPD000466325
,TOPIRAMATE}

> <pdid>
PD000722

> <targets>
{Calcium Channel,Carbonic Anhydrase,GABA Receptor,iGluR,Potassium Channel,Sodium Channel}

> <classes>
{antimigraine,GABA-A agonist,AMP/kinate glutamate receptor antagonist,anticonvulsant,carbonic anhydrase inhibitor,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5284627}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 40 39  0  0  1  0            999 V2000
   20.7998    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   18.1999   -1.5000    0.0000 O   0  0
   16.8999    0.7500    0.0000 N   0  0
   15.5999    0.0000    0.0000 C   0  0  1  0  0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 S   0  0
   11.6999    0.7500    0.0000 S   0  0
   10.3999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0  1  0  0  0
    9.0968    2.2508    0.0000 C   0  0
   10.3946    3.0031    0.0000 O   0  0
    7.7960    2.9994    0.0000 N   0  0
    7.7929    4.5002    0.0000 C   0  0
    6.4921    5.2488    0.0000 C   0  0
    6.4890    6.7488    0.0000 O   0  0
    5.1944    4.4965    0.0000 O   0  0
    7.7999    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
   15.5968   -1.5008    0.0000 C   0  0
   16.8945   -2.2531    0.0000 O   0  0
   14.2960   -2.2494    0.0000 N   0  0
   14.2929   -3.7502    0.0000 C   0  0
   12.9921   -4.4988    0.0000 C   0  0
   12.9890   -5.9988    0.0000 O   0  0
   11.6943   -3.7465    0.0000 O   0  0
   22.0998    0.7500    0.0000 C   0  0  1  0  0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6991    0.7496    0.0000 O   0  0
   23.3998   -1.5000    0.0000 O   0  0
   22.0998    2.2500    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  6
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  1 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 36 40  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22841

> <plate>
PLATE 004

> <well>
D4

> <supplier_cmpd_name>
L(-)-Glutathione

> <ctcr_id>
11703

> <supplier_cmpd_id>
T1085L

> <smiles>
C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

> <pd_targets>
{MAPT,ALD,FFP,GSR,GSTM2,MGST1,GSTA1,GSTA2,GSTM1,GSTM3,GSTM4,GSTM5,GSTP1,GSTT1,GSTT2,GSTT2B,HPGDS}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)",Metabolism,"Transmission across Chemical Synapses","RNA Polymerase II Transcription","Biological oxidations","Neurotransmitter receptors and postsy
naptic signal transmission","Generic Transcription Pathway","Phase II - Conjugation of compounds","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Glutathio
ne conjugation","Post NMDA receptor activation events","TP53 Regulates Metabolic Genes","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{GSR}

> <broad_moa>
{}

> <synonyms>
{oxiglutatione,"glutathione disulfide",27025-41-8,27025418,GSSG,"oxidized glutathione","L-Glutathione oxidized","LGlutathione oxidized","Glutathione disulphide",Glutathione-ssg,Glutathionessg,"glutath
ione oxidized","Glutathone disulfide",Bi(glutathion-S-yl),Bi(glutathionSyl),Oxigluthione,Glutathione,ox,T1085L,L(-)-Glutathione}

> <pdid>
PD002533

> <targets>
{"Glutathione reductase"}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{65359}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 25  0  0  1  0            999 V2000
    5.0987   -2.4129    0.0000 O   0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5962   -4.1069    0.0000 O   0  0
   -8.9138   -4.8255    0.0000 P   0  0
  -10.1939   -4.0436    0.0000 O   0  0
  -10.2311   -5.5430    0.0000 O   0  0
   -8.9513   -6.3250    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  1  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 14 21  1  0
 21 22  1  1
 21 23  1  0
 23 12  1  0
 23 24  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22842

> <plate>
PLATE 004

> <well>
D5

> <supplier_cmpd_name>
Adenosine 5'-monophosphate monohydrate

> <ctcr_id>
5587

> <supplier_cmpd_id>
T0853L

> <smiles>
O.Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O

> <pd_targets>
{PKM,PYK,RXFP1,CCK,FBP1,DNPH1,SRC,TRPM2,P2RY1,P2RY11,TRPM4,P2RY2,PRKAA1,PRKAB1,PRKAG1,AK2,ADORA2A,POL,PRKAA2,PRKAB2,PRKAG2,PRKAG3,SMN1,LDHA,ADORA1,CREB1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Secreted protein","Ion channel","Epigenetic regulator","Unclassified protein",Transferase,"Family A G protein-coupled receptor",Hydrolase,Kinase,"Voltage-gated ion channel
",Protease,Reader,Oxidoreductase,"Peptide receptor (family A GPCR)","Protein Kinase","Transient receptor potential channel","Small molecule receptor (family A GPCR)","Aspartic protease","Methyl-lysine
/arginine binding protein","Protein kinase regulatory subunit","Relaxin-like peptide receptor (family A GPCR)","TK protein kinase group","Nucleotide-like receptor (family A GPCR)","Monoamine-derivativ
e receptor (family A GPCR)","CAMK protein kinase group","Aspartic protease AA clan","Tudor domain","Relaxin receptor","Tyrosine protein kinase Src family","Purine receptor","Melatonin receptor","CAMK 
protein kinase CAMK1 family","Adenosine receptor","Aspartic protease A2A subfamily","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","2.7.1.40 Pyruvate kinases","G protein-coupled receptors","Catalytic receptors","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Relaxin family peptide receptors"
,"Receptor kinases","Transient Receptor Potential channels","P2Y receptors","Receptor guanylyl cyclase (RGC) family","Adenosine receptors","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyr
osine kinase","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase","CAMK-like (CAMKL) family","Non-receptor tyrosine kinases (nRTKs)","AMPK subfamily","Src family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Transport of small molecules","Metabolism of RNA","Immune System","Gene expression (Transcription)","Metabolism of carbohydrates","Infectious disease","Signa
ling by GPCR","Metabolism of nucleotides","Signaling by Receptor Tyrosine Kinases","Ion channel transport","Metabolism of non-coding RNA","The citric acid (TCA) cycle and respiratory electron transpor
t","Innate Immune System","RNA Polymerase II Transcription","Glucose metabolism","Leishmania infection","GPCR ligand binding","Nucleobase catabolism","Signaling by NTRKs","Stimuli-sensing channels","I
nterconversion of nucleotide di- and triphosphates","snRNP Assembly","Pyruvate metabolism and Citric Acid (TCA) cycle","Toll-like Receptor Cascades","Generic Transcription Pathway",Glycolysis,"Leishma
nia parasite growth and survival","Class A/1 (Rhodopsin-like receptors)",Gluconeogenesis,"Purine catabolism","Signaling by NTRK1 (TRKA)","TRP channels","Pyruvate metabolism","Toll Like Receptor 5 (TLR
5) Cascade","Transcriptional Regulation by TP53","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","Signalling to ERKs","Nucleotide-like (purinerg
ic) receptors","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Signalling to RAS","P2Y receptors","Adenosine P1 re
ceptors","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","p38MAPK events","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
{ACSL1,ACSS1,ACSS2,ADCY1,ADK,CREB1,FBP1,HINT1,PDE4B,PDE4D,PIM1,PRKAA1,PRKAB1,PRKAB2,PYGL,TRPM4}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{RESTW35,"RESTW 35","Adenosine 5'-monophosphate monohydrate","Adenosine 5'monophosphate monohydrate","Adenosine 5' monophosphate monohydrate",18422-05-4,18422054,"18422 05 4","5'-Adenylic acid, hydrat
e (1:1)","5'Adenylic acid, hydrate (1:1)",5',Prestw-356}

> <pdid>
PD001648

> <targets>
{AMPK}

> <classes>
{}

> <pubchem_cids>
{6419976}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
   -0.6870   -2.7320    0.0000 O   0  0
   -0.8141   -2.0807    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -0.8660    2.0000    0.0000 F   0  0
    0.8660    2.5000    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15  5  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  4  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 18 25  1  0
 16 26  1  0
 15 27  1  0
 14 28  1  0
  7 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22843

> <plate>
PLATE 004

> <well>
D6

> <supplier_cmpd_name>
Flumethasone

> <ctcr_id>
7880

> <supplier_cmpd_id>
T1124

> <smiles>
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F

> <pd_targets>
{NR3C1,HIF1A,RORC,ABCB11,RAB9A,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1",Transporter,Enz
yme,"Other cytosolic protein","Primary active transporter",Hydrolase,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nucl
ear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","ABCB subfam
ily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Cellular responses to external stimuli",Metabolism,"Signal Transduction","Neuronal System","Cellular responses to stress","Metabolism of lipids","Signaling by Rho GTPases","Transmission a
cross Chemical Synapses","Cellular response to hypoxia","Metabolism of steroids","Rho GTPase cycle","Neurotransmitter receptors and postsynaptic signal transmission","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","RHOBTB GTPase Cycle","Activation of NMDA receptors and postsynaptic events","RUNX3 
Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","RHOBTB3 ATPase cycle","Post NMDA receptor activation events","Synthesis of bile acids and bile salts via 7alpha-
hydroxycholesterol","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{W219966,SW219966-1,SW2199661,BRD-K09237689-001-01-0,BRDK09237689001010,S4088,Flumethasone}

> <pdid>
PD001457

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129009967}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 37 37  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  0
   11.5958   -3.3767    0.0000 C   0  0
   10.2968   -2.6267    0.0000 C   0  0
   10.2968   -1.1267    0.0000 C   0  0
   11.5958   -0.3767    0.0000 C   0  0
   11.5958    1.1233    0.0000 C   0  0
   12.8948    1.8733    0.0000 C   0  0
   12.8948    3.3733    0.0000 C   0  0
   14.1939    4.1233    0.0000 O   0  0
   11.5958    4.1233    0.0000 C   0  0
   10.2967    3.3733    0.0000 C   0  0
   10.2968    1.8733    0.0000 C   0  0
    8.9977    1.1233    0.0000 C   0  0
    7.6987    1.8732    0.0000 O   0  0
    8.9977   -0.3767    0.0000 C   0  0
    7.6987   -1.1268    0.0000 C   0  0
    7.6987   -2.6268    0.0000 C   0  0
    8.9977   -3.3768    0.0000 C   0  0
    8.9978   -4.8768    0.0000 C   0  0
    7.6987   -5.6268    0.0000 C   0  0
    6.3997   -4.8768    0.0000 C   0  0
    6.3997   -3.3768    0.0000 C   0  0
    5.1006   -2.6268    0.0000 O   0  0
    6.3997   -0.3768    0.0000 O   0  0
    8.9977    2.6232    0.0000 O   0  0
    8.9977    4.1232    0.0000 O   0  0
   11.5927    5.6241    0.0000 C   0  0
   10.2926    6.3722    0.0000 O   0  0
   12.8904    6.3764    0.0000 N   0  0
   14.1962    1.1256    0.0000 N   0  0
   15.4941    1.8774    0.0000 C   0  0
   14.1988   -0.3744    0.0000 C   0  0
   12.8949   -1.1267    0.0000 O   0  0
   20.4948    0.3750    0.0000 O   0  0
   17.9948    0.3750    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  6  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20  5  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 24 25  1  0
 18 26  1  0
 14 27  1  0
 13 28  1  0
 12 29  1  0
 29 30  2  0
 29 31  1  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
  7 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22844

> <plate>
PLATE 004

> <well>
D7

> <supplier_cmpd_name>
Doxycycline hyclate

> <ctcr_id>
1872

> <supplier_cmpd_id>
T1687L

> <smiles>
CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Doxycycline hyclate",Periostat,24390-14-5,24390145,C22H24N2O8.HCl.0.5H2O.0.5C2H6O,CHEMBL1200567,AKOS025310153,"controlled-release doxycycline hy-clate","controlledrelease doxycycline hyclate",I015,J
10246,390D145,T1687L,S4163,"Doxycycline Hyclate"}

> <pdid>
PD051057

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{54705095}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22845

> <plate>
PLATE 004

> <well>
D8

> <supplier_cmpd_name>
Pyridoxine hydrochloride

> <ctcr_id>
152

> <supplier_cmpd_id>
T0973L

> <smiles>
Cl.Cc1ncc(CO)c(CO)c1O

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

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing","Other nuclear protein"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes","Prostaglandin synthases","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism
","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase"
,"Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DDC,PDXK}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"PYRIDOXINE HYDROCHLORIDE",58-56-0,58560,"Pyridoxine HCl","Pyridoxol hydrochloride","vitamin B6",Alestrol,Becilan,Benadon,Hexavibex,Hexermin,Hexobion,Pyridipca,Beesix,Pydox,"Adermine hydrochloride","
Campoviton 6","Pyridoxine chloride",T0973L,T4754,S3113,Prestw-623,"Pyridoxine hydrochloride","Pyridoxamine dihydrochloride","Pyridoxine HCl"}

> <pdid>
PD010192

> <targets>
{Vitamin}

> <classes>
{}

> <pubchem_cids>
{6019,51064122,88396073,517312}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4970    0.7465    0.0000 C   0  0
   -7.7969    1.4967    0.0000 C   0  0
   -9.0963    0.7473    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22846

> <plate>
PLATE 004

> <well>
D9

> <supplier_cmpd_name>
Honokiol

> <ctcr_id>
2818

> <supplier_cmpd_id>
T3001

> <smiles>
Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O

> <pd_targets>
{RORC,TGR,NA,PTGS2,PTGS1,FTL,POLB,GAA,CNR2,ALOX5,KMT2A,MEN1,MAPT,TIM10,GABRA1,GABRB2,GABRG2,GABRA2,CNR1,RXRA,GABRA3,GABRB1,GABRB3,GABRA5}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Ion channel","Nuclear receptor",Hydrolase,Oxidoreductase,"Family A G protein
-coupled receptor",Reader,"Ligand-gated ion channel","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)",Bromodomain,"GABA-A receptor","Nuclear hormone receptor subfamily 
2","Nuclear hormone receptor subfamily 1 group F","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group F member 3","C
annabinoid receptor","Nuclear hormone receptor subfamily 2 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","3.2.1.- Glycosidases","G protein-coupled receptors","1F. Retinoic acid-related orphans",Cyclooxygenase,"Cannabinoid receptors",Lip
oxygenases,"2B. Retinoid X receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Vesicle-mediated transport","DNA Repair",Disease,"Signal Transduction","Neuronal System","RNA Polymerase II Transcription","Metabolism of lipids","Membra
ne Trafficking","Base Excision Repair","Diseases of metabolism","Signaling by GPCR","Transmission across Chemical Synapses","Generic Transcription Pathway","Biosynthesis of specialized proresolving me
diators (SPMs)","Fatty acid metabolism","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","GPCR downstream signalling","Neurotransmitt
er receptors and postsynaptic signal transmission","Metabolism of steroids","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Golgi Associated Ves
icle Biogenesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","G alpha (i) signalling events","Activation of NMDA receptors and postsynapt
ic events","Bile acid and bile salt metabolism","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","PCNA-Depend
ent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","Post NMDA receptor activation events","Synthesis of bile acids and bile salts","Biosynthesis of DPAn-3-derived 13-series 
resolvins","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{ALOX5,PTGS1,PTGS2}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{Honokiol,35354-74-6,35354746,"5,3'-Diallyl-2,4'-dihydroxybiphenyl","5,3'Diallyl2,4'dihydroxybiphenyl","NSC 293100","3,5'-Diallyl-4,2'-dihydroxybiphenyl","3,5'Diallyl4,2'dihydroxybiphenyl","Honokiol,(
S)",UNII-11513CCO0N,UNII11513CCO0N,"3',5-Diallylbiphenyl-2,4'-diol","3',5Diallylbiphenyl2,4'diol",C18H18O2,CPD000387107,CHEMBL16901,CHEBI:5759,3',5-diallyl-(1,5diallyl(1,1'-biph,1'biph,T3001,SAM001246
690}

> <pdid>
PD002976

> <targets>
{AKT,Akt,Autophagy,ERK,HCV}

> <classes>
{Anti-infection,Autophagy,MAPK/ERK Pathway,PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{72303}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    2.6020   -5.9998    0.0000 C   0  0
    2.6023   -7.5007    0.0000 C   0  0
    3.9009   -8.2513    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22847

> <plate>
PLATE 004

> <well>
D10

> <supplier_cmpd_name>
Magnolol

> <ctcr_id>
3772

> <supplier_cmpd_id>
T3000

> <smiles>
Oc1ccc(CC=C)cc1c2cc(CC=C)ccc2O

> <pd_targets>
{MAPT,FTL,KDM4E,TIM10,RORC,KMT2A,MEN1,GAA,ALDH1A1,TGR,HPGD,NPSR1,CNR2,CNR1,GABRA1,GABRB2}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Transcription factor",Enzyme,"Membrane receptor","Ion channel",Eraser,"Nuclear receptor",Reader,Hydrolase,Oxidoreductase,"Fami
ly A G protein-coupled receptor","Ligand-gated ion channel","Lysine demethylase","Nuclear hormone receptor subfamily 1",Bromodomain,"Peptide receptor (family A GPCR)","Small molecule receptor (family 
A GPCR)","GABA-A receptor","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Nuclear hor
mone receptor subfamily 1 group F member 3","Neuropeptide receptor","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors","3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","1.14.11.- Histone demethylases","1F. Retinoic a
cid-related orphans","Prostaglandin synthases","Neuropeptide S receptor","Cannabinoid receptors"}

> <pathway_reactome>
{"Neuronal System","Vesicle-mediated transport","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Membrane Trafficking","RNA Polymeras
e II Transcription","Diseases of metabolism","Biological oxidations","Metabolism of lipids","Infectious disease","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","
trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediator
s (SPMs)","Leishmania infection","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Glycog
en storage diseases","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","G alpha (i) signalling events","Post NMDA receptor activation events","RUNX3 Regu
lates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Activation
 of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GABRA1,PPARG}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{Magnolol,528-43-8,528438,"5,5'-Diallyl-(1,1'-biphenyl)-2,2'-diol","5,5'Diallyl(1,1'biphenyl)2,2'diol","5,5'-Diallyl-2,2'-biphenyldiol","5,5'Diallyl2,2'biphenyldiol","2,2'-Bichavicol","2,2'Bichavicol"
,"5,5'-Diallyl-2,2'-dihydroxybiphenyl","5,5'Diallyl2,2'dihydroxybiphenyl","NSC 293099",Dehydrodichavicol,UNII-001E35HGVF,UNII001E35HGVF,4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol,4allyl2(5allyl2hydrox
yphenyl)phenol,MFCD0001,T3000,S2321}

> <pdid>
PD010789

> <targets>
{Others,Autophagy,Bacterial,PPAR,RAR/RXR}

> <classes>
{Others,Anti-infection,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72300}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
 15  7  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22848

> <plate>
PLATE 004

> <well>
D11

> <supplier_cmpd_name>
Piperine

> <ctcr_id>
4023

> <supplier_cmpd_id>
T3002

> <smiles>
O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3

> <pd_targets>
{MAOA,ALDH1A1,TRPV1,KDM4E,MAPK1,MAOB,HSD17B10,NPC1,RAB9A,RORC,TGR,AMPC,HPGD,SMN1,CYP3A4,CTSD,ALOX5,GABRA1,GABRB2,GABRG2,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Epigenetic regulator",Transporter,"Transcription factor",Oxidoreductase,"Voltage-gated ion channel",Eraser,Kinase,Hydrolase,"Nuclear receptor",Reader,"Cytochrome P450",Protease,
"Ligand-gated ion channel","Primary active transporter","Transient receptor potential channel","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Methyl-lysine/arginine bind
ing protein","Cytochrome P450 family 3","Aspartic protease","GABA-A receptor","ATP-binding cassette","Jumonji domain-containing","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group
 F","Tudor domain","Cytochrome P450 family 3A","Aspartic protease AA clan","ABCB subfamily","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3
A4","Aspartic protease A1A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,Receptors,"Catecholamine turnover","Voltage-gated ion channels","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Nuclear 
hormone receptors","Eicosanoid turnover","Cytochrome P450","Peptidases and proteinases","ATP-binding cassette transporter family","Transient Receptor Potential channels","1.14.11.- Histone demethylase
s","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC65 NPC-type cholesterol transporters","1F. Retinoic acid-related orphans","Prostaglandin synthases","CYP3 family","AA: Aspartic (A) Peptidases",L
ipoxygenases,"ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","A1: Pepsin","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Signal Transduction","Gene expression (Transcription)","Metabolism of RNA","Biological oxidations","Ion channel transport","Innate Immune Sy
stem","Metabolism of amino acids and derivatives","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by Rho GTPases","RNA Polymerase II Transcription","Metabolism of lipids","Metaboli
sm of non-coding RNA","Signaling by Nuclear Receptors","Abacavir transport and metabolism","Phase I - Functionalization of compounds","Stimuli-sensing channels","Toll-like Receptor Cascades","Branched
-chain amino acid catabolism","Plasma lipoprotein clearance","Rho GTPase cycle","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","ESR-mediat
ed signaling","Abacavir transmembrane transport","Amine Oxidase reactions","Ethanol oxidation","TRP channels","Toll Like Receptor 5 (TLR5) Cascade","LDL clearance","RHOBTB GTPase Cycle","Transcription
al regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Estrogen-dependent gene expression","Biosynthesis of DPA-derived SPMs","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and 
MAOB","MyD88 cascade initiated on plasma membrane","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Biosynth
esis of DPAn-3 SPMs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived 13-series resolvins","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK t
argets","ERKs are inactivated"}

> <broad_targets>
{MAOA,MAOB,TRPV1}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{piperine,94-62-2,94622,1-Piperoylpiperidine,1Piperoylpiperidine,Piperin,Bioperine,"(E,E)-1-piperoylpiperidine","(E,E)1piperoylpiperidine","FEMA No. 2909","N-((E,E)-Piperoyl)piperidine","N((E,E)Pipero
yl)piperidine",7780-20-3,7780203,"Piperidine, 1-piperoyl-, (E,E)-","Piperidine, 1piperoyl, (E,E)",UNII-U71XL721QK,UNIIU71XL721QK,(2E,4E)-5-(1,4E)5(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent,3benzodiox
ol5yl)1piperidin1ylpent,T3002,1500873,Piperine,PIPERINE}

> <pdid>
PD001540

> <targets>
{Autophagy,Endogenous Metabolite,P-glycoprotein}

> <classes>
{analeptic,antibacterial,Autophagy,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{638024}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.6137   -8.3668    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22849

> <plate>
PLATE 004

> <well>
E2

> <supplier_cmpd_name>
Hyodeoxycholic acid

> <ctcr_id>
7794

> <supplier_cmpd_id>
T2968

> <smiles>
CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{GPBAR1,NR1H3,NR1H2}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Family A G protein-coupled receptor","Nuclear receptor","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Lipid-like ligand
 receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 1 group H member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Bile acid receptor","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Disease,"Metabolism of proteins","Infectious disease","Post-translational protein modification","Leishmania infection",SUMOylation,"Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate
 target proteins","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{"atherosclerosis formation inhibitor"}

> <synonyms>
{HDCA,"HYODEOXYCHOLIC ACID",83-49-8,83498,S2311,"Hyodeoxycholic acid (HDCA)"}

> <pdid>
PD002070

> <targets>
{Endogenous Metabolite,GPCR19}

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

> <pubchem_cids>
{146156313}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    6.4995   -3.7442    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  5  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22850

> <plate>
PLATE 004

> <well>
E3

> <supplier_cmpd_name>
Naringenin

> <ctcr_id>
1249

> <supplier_cmpd_id>
T2838

> <smiles>
Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CBR1,CYP19A1,CYP2C19,LEF,CA4,CA7,FTL,CALM1,SHBG,CYP3A4,CYP2C9,AKR1B1,POL,CA12,DPP4,GLO1,ESR1,CYP1A2,ABCB1A,ESR2,HSD17B2,HSD17B10,GSK3B,CYP1B1,CYP1A1,PSMB5,HSD17B1,ABCC1,AKR1C1,RORC,ALOX12,KMT2A,MEN1,
TRPM3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Secreted protein","Transcription factor",Transporter,"Epigenetic regulator","Ion channel",Oxidoreductase,"Cytochrome P450",Protease,Lyase,Hydrolase,"Nuclear receptor","
Primary active transporter",Kinase,Reader,"Voltage-gated ion channel","Cytochrome P450 family 19","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 3","Serine protease","Nuclear ho
rmone receptor subfamily 3","Cytochrome P450 family 1","ATP-binding cassette","Protein Kinase","Threonine protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Voltage-gated calcium channel","
Cytochrome P450 family 19A","Cytochrome P450 family 2C","Metallo protease MAE clan","Cytochrome P450 family 3A","Serine protease SC clan","Nuclear hormone receptor subfamily 3 group A","Cytochrome P45
0 family 1A","ABCB subfamily","CMGC protein kinase group","Cytochrome P450 family 1B","Threonine protease PBT clan","ABCC subfamily","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 19A
1","Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 2C9","Serine protease S9B subfamily","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome 
P450 1A1","Nuclear hormone receptor subfamily 3 group A member 2","CMGC protein kinase GSK family","Cytochrome P450 1B1","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 1 group 
F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Carbonic anhydrases","1.-.-.- Oxidoreductases","Peptidases and proteinases","Nuclear hormone receptors","ATP-bin
ding cassette transporter family","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Prostaglandin synthases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP2 family: drug metabolising subset","CY
P3 family","SC: Serine (S) Peptidases","Steroid hormone receptors","CYP1 family","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","PB: Threonine (T) Peptidases","ABCC subfamily","1F. R
etinoic acid-related orphans",Lipoxygenases,"Transient Receptor Potential channels","Voltage-gated calcium channels","S9: Prolyl oligopeptidase","3A. Estrogen receptors","Glycogen synthase kinase (GSK
) family","T1: Proteasome","GSK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Vesicle-mediated transport","Neuronal System","Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Develop
mental Biology","Metabolism of lipids","Biological oxidations","Infectious disease","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Membrane Trafficking","Transmission acro
ss Chemical Synapses","Peptide hormone metabolism","The citric acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Me
tabolism of amino acids and derivatives",Mitotic,"Signaling by GPCR","Ion channel transport","Nervous system development","Fatty acid metabolism","Phase I - Functionalization of compounds","Uptake and
 actions of bacterial toxins","Erythrocytes take up carbon dioxide and release oxygen","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Biosynth
esis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Incretin synthesis",secretion,"and inactivation","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription P
athway","PIP3 activates AKT signaling","Branched-chain amino acid catabolism","SARS-CoV Infections","Regulation of mitotic cell cycle","GPCR downstream signalling","Stimuli-sensing channels","Axon gui
dance","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and post
synaptic events","Biosynthesis of DHA-derived SPMs","Metabolism of steroid hormones",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Pyruvate metabolism","Transcriptional regulation b
y RUNX1","Negative regulation of the PI3K/AKT network","SARS-CoV-1 Infection","APC/C-mediated degradation of cell cycle proteins","G alpha (i) signalling events","Bile acid and bile salt metabolism","
Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","TRP channels","NCAM signaling for neurite out-growth","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Endogenous ster
ols",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Estrogen biosynthesis","SARS-CoV-1 Genome Replication and Transcription","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","
Synthesis of Leukotrienes (LT) and Eoxins (EX)","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","NCAM1 interactions","CYP2E1
 reactions","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","R
eplication of the SARS-CoV-1 genome","APC/C:Cdc20 mediated degradation of mitotic proteins","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 24-hydr
oxycholesterol","Biosynthesis of DPAn-3-derived maresins","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cel
l cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{CYP19A1,CYP1B1,ESR2,GLO1,HSD17B1}

> <broad_moa>
{"aromatase inhibitor","TRPV antagonist"}

> <synonyms>
{naringenin,480-41-1,480411,"(S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one","(S)5,7Dihydroxy2(4hydroxyphenyl)chroman4one",(S)-Naringenin,(S)Naringenin,pelargidanon,Salipurol,naringetol,(2S)-Narin
genin,(2S)Naringenin,salipurpol,Asahina,Naringenine,UNII-HN5425SBF2,UNIIHN5425SBF2,"CCRIS 5839",YSO1,(-)-(2S)-Naringenin,()(2S)Naringenin,CHEMBL9352,(S)-2,(S)2,3-D,3D,T2838,1500746,Naringenin,NARINGEN
IN}

> <pdid>
PD001602

> <targets>
{Endogenous Metabolite,Influenza Virus,PPAR,Reactive Oxygen Species}

> <classes>
{gibberellin antagonist,antiulcer,Anti-infection,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{439246}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 40  0  0  0  0            999 V2000
   -1.7395   -4.1208    0.0000 C   0  0
   -3.1496   -3.6092    0.0000 C   0  0
   -4.3148   -4.5538    0.0000 C   0  0
   -4.6636   -2.7035    0.0000 O   0  0
   -3.7579   -1.4329    0.0000 C   0  0
   -4.7853   -0.4055    0.0000 C   0  0
   -4.3932    1.0003    0.0000 C   0  0
   -5.4383    2.0763    0.0000 O   0  0
   -2.9739    1.3518    0.0000 O   0  0
   -1.9465    0.3109    0.0000 C   0  0
   -2.3521   -1.0814    0.0000 C   0  0
   -1.0544   -0.2839    0.0000 C   0  0
   -1.1084    1.2166    0.0000 C   0  0
    0.1622    2.0141    0.0000 C   0  0
    1.5005    1.2977    0.0000 C   0  0
    1.4394    2.7965    0.0000 C   0  0
    2.7576    2.1088    0.0000 C   0  0
    4.1094    1.3923    0.0000 O   0  0
    4.1634    0.0000    0.0000 C   0  0
    5.5083   -0.6644    0.0000 O   0  0
    2.8793   -0.9057    0.0000 C   0  0
    1.5951   -1.7032    0.0000 O   0  0
    1.5140   -0.2028    0.0000 C   0  0
    0.2568   -1.0003    0.0000 C   0  0
    1.1416   -1.4664    0.0000 C   0  0
    0.3109   -2.5143    0.0000 C   0  0
    1.6363   -3.2166    0.0000 O   0  0
   -0.9598   -3.3118    0.0000 C   0  0
   -2.2980   -2.5954    0.0000 C   0  0
    2.6934    3.6081    0.0000 C   0  0
    3.8630    4.5264    0.0000 C   0  0
    3.3298    5.9284    0.0000 O   0  0
    1.8317    5.8547    0.0000 C   0  0
    1.4388    4.4070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 23 21  1  0
 23 24  1  0
 24 12  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  2  1  0
 29 11  1  0
 17 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22851

> <plate>
PLATE 004

> <well>
E4

> <supplier_cmpd_name>
Limonin

> <ctcr_id>
1644

> <supplier_cmpd_id>
T2728

> <smiles>
CC1(C)OC2CC(=O)OCC23C4CCC5(C)C(OC(=O)C6OC56C4(C)C(=O)CC13)c7cocc7

> <pd_targets>
{CYP3A4,ABCB1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 3","ATP-binding cassette","Cytochrome P450 family 3A","ABCB subfamily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family","CYP3 family","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Abacavir transport and metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transport","Biosynthesis of DHA-derived SPMs"
,"Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{MLS002607979,"Evodia fruit",SMR001526737,"Limonoate D-ring-lactone","Limonoate Dringlactone",3-furyl(tetramethyl)(?)trione,3furyl(tetramethyl)(?)trione,NSC36508,Evodine?,Limone?,"Evodia fruit (TN)","
Evodia fruit (JP15)",MLS006012032,CHEMBL2004366,NSC-36508,NSC407309,AKOS000591711,AKOS024304398,MC,T2728,"NSC 36508",Limonin,LIMONIN}

> <pdid>
PD000435

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{235284}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    5.1985    2.9860    0.0000 O   0  0
    3.9072    5.2405    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6159    7.4949    0.0000 O   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0105    6.0017    0.0000 C   0  0
    0.0131    7.5017    0.0000 O   0  0
   -1.2908    5.2540    0.0000 C   0  0
   -2.5895    6.0062    0.0000 C   0  0
   -3.8908    5.2585    0.0000 C   0  0
   -5.1899    6.0085    0.0000 C   0  0
   -6.4890    5.2585    0.0000 C   0  0
   -6.4890    3.7585    0.0000 C   0  0
   -7.7881    3.0085    0.0000 O   0  0
   -5.1900    3.0085    0.0000 C   0  0
   -3.8909    3.7584    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30  3  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22852

> <plate>
PLATE 004

> <well>
E5

> <supplier_cmpd_name>
Phlorizin

> <ctcr_id>
7796

> <supplier_cmpd_id>
T2922

> <smiles>
OCC1OC(Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)C(O)C(O)C1O

> <pd_targets>
{SLC5A1,SLC28A2,HPGD,SLC5A2,EPHX2,SLC5A11,PNLIP,PPO2,SLC5A4,SLC28A3,SLC5A3}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Protease,Hydrolase,Oxidoreductase,"SLC superfamily of solute carriers","Serine protease","SLC05 family of sodium-dependent glucose transporters","SLC2
8 and SLC29 families of nucleoside transporters","Serine protease SC clan","SLC28 Na+-coupled nucleoside transport family","Serine protease S33 family"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Eicosanoid turnover",Hydrolases,"SLC5 family of sodium-dependent glucose transporters","SLC28 and SLC29 families of nucleoside transporters"
,"Prostaglandin synthases","Hexose transporter family","SLC28 family","Sodium <i>myo</i>-inositol cotransporter transporters"}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Metabolism of lipids","Metabolism of vitamins and cofactors","SLC t
ransporter disorders","Transport of vitamins",nucleosides,"and related molecules","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions an
d amine compounds","Metabolism of fat-soluble vitamins","Cellular hexose transport","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Transport of nucleosides and free purine
 and pyrimidine bases across the plasma membrane","Biosynthesis of DHA-derived SPMs","Defective SLC5A2 causes renal glucosuria (GLYS1)","Inositol transporters","Retinoid metabolism and transport","Bio
synthesis of D-series resolvins","Biosynthesis of maresins"}

> <broad_targets>
{SLC5A1,SLC5A11,SLC5A2,SLC5A3}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{CHEMBL4303464,ZINC13521023,SW219344-1,SW2193441,S2343,Phlorizin}

> <pdid>
PD002007

> <targets>
{Na+/K+ ATPase,SGLT}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{25791508}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 14  0  0  0  0            999 V2000
    7.6943   -1.8787    0.0000 Na  0  3
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  5
    3.8912   -5.2570    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  3 13  1  0
 13 14  1  0
 13 15  2  0
M  CHG  2   1   1  14  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22853

> <plate>
PLATE 004

> <well>
E6

> <supplier_cmpd_name>
Sodium Danshensu

> <ctcr_id>
6742

> <supplier_cmpd_id>
T2944

> <smiles>
[Na+].OC(Cc1ccc(O)c(O)c1)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium Danshensu",67920-52-9,67920529,"Danshensu sodium salt","Danshensu (sodium salt)","sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate","sodium 3(3,4dihydroxyphenyl)2hydroxypropanoate","Danshen
su sodium","sodium;3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate","sodium;3(3,4dihydroxyphenyl)2hydroxypropanoate","Benzenepropanoic acid",a,3,4-trihydroxy-,4trihydroxy,m,T2944,S2401}

> <pdid>

> <targets>
{Others,P450,"P450 (e.g. CYP17)"}

> <classes>
{Others}

> <pubchem_cids>
{23711819,101781900}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
   -0.1756   -5.5034    0.0000 C   0  0
   -0.6566   -4.0826    0.0000 C   0  0
   -2.1277   -3.7893    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0  2  0  0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990    1.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -9.0933    3.7500    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
   -0.8484   -0.3641    0.0000 O   0  0
    0.1118    1.0772    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 16  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 10  1  0
 28 15  1  0
 28 29  1  6
 12 30  1  0
 30  4  1  0
 30  7  1  0
  7 31  1  6
 31 32  2  0
 31 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22854

> <plate>
PLATE 004

> <well>
E7

> <supplier_cmpd_name>
Betulinic acid

> <ctcr_id>
8358

> <supplier_cmpd_id>
T2830

> <smiles>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C12)C(=O)O

> <pd_targets>
{RORC,SAE1,UBA2,POLB,PYGM,ALB,AKR1B1,BOTA,GLI1,DPP4,GPBAR1,AKR1B10}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Unclassified protein","Membrane receptor","Nuclear receptor",Aminoacyltransferase,Transferase,Oxidoreductase,Protease,"Family A G protein-coupled rec
eptor","Nuclear hormone receptor subfamily 1","Metallo protease","Serine protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan",
"Serine protease SC clan","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M27 family","Serine protease S9B subfamily","Steroid-li
ke ligand receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","1.-.-.- Oxidoreductases","Peptidases and proteinases","G protein-coupled receptors","1F. Retinoic acid-related orphans","SC: Serine (S) Peptidases","Bil
e acid receptor","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair",Metabolism,Disease,"Signal Transduction","Metabolism of proteins","RNA Polymerase II Transcription","Base Excision Repair","Metabolism of carbohydrates"
,"Metabolism of lipids","Infectious disease","Signaling by Hedgehog","Post-translational protein modification","Peptide hormone metabolism","Metabolism of vitamins and cofactors","Generic Transcriptio
n Pathway","Resolution of Abasic Sites (AP sites)","Glycogen metabolism","Metabolism of steroids","Uptake and actions of bacterial toxins","Hedgehog 'off' state",SUMOylation,"Incretin synthesis",secre
tion,"and inactivation","Leishmania infection","Metabolism of fat-soluble vitamins","Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathway"
,"Glycogen breakdown (glycogenolysis)","Bile acid and bile salt metabolism","Metabolism of steroid hormones","Neurotoxicity of clostridium toxins","Degradation of GLI1 by the proteasome","Processing a
nd activation of SUMO",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Leishmania parasite growth and survival","Retinoid metabolism and transport","RUNX3 Regulates Immune Response an
d Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Recycling of bile acids and salts","Pregnenolone biosynthesis","Toxicity of botulinum toxin type A (botA)","SUMO is conjugated to E1
 (UBA2:SAE1)","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{GPBAR1}

> <broad_moa>
{"apoptosis stimulant","NFkB pathway inhibitor"}

> <synonyms>
{MLS001097660,SCHEMBL4441993,"med.21724, Compound 143",BDBM429471,HMS2269L11,SMR000578092,B2836,"Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3b,5x,9x,13x,18x)-","Lup20(29)en28oic acid, 3hydroxy, (3b,5x,9x
,13x,18x)",3906,"Betulinic acid"}

> <pdid>
PD000747

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3010927}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 O   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7942   -1.5001    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19  6  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22855

> <plate>
PLATE 004

> <well>
E8

> <supplier_cmpd_name>
Emodin

> <ctcr_id>
1255

> <supplier_cmpd_id>
T2869

> <smiles>
Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1

> <pd_targets>
{TSHR,MAPT,CYP2C19,ALDH1A1,APEX1,POLB,CSNK2A1,CSNK2B,PIM1,ESR1,ESR2,EPHX2,AKR1B1,CYP1A2,CSNK2A2,PSMB1,MAPK1,LMNA,LEF,THPO,HIF1A,CYP2D6,CYP3A4,GMNN,CTSL,AGRA,ELANE,PSMB2,PTP4A3,ACK2,LCK,CYP1A1,KMT2A,ME
N1,RORC,ALOX15,NPC1,BLM,HSD17B10,PSMB5,FTL,CYP2C9,AHR}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein","Epigenetic regulator",Transporter,"Family A G protein-coupled receptor","Cy
tochrome P450",Oxidoreductase,Kinase,"Nuclear receptor",Protease,Transferase,Phosphatase,Reader,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor
 subfamily 3","Serine protease","Cytochrome P450 family 1","Threonine protease","Metallo protease","Cytochrome P450 family 3","Cysteine protease","Protein Phosphatase",Bromodomain,"Nuclear hormone rec
eptor subfamily 1","Glycohormone receptor","Cytochrome P450 family 2C","Other protein kinase group","CAMK protein kinase group","Nuclear hormone receptor subfamily 3 group A","Serine protease SC clan"
,"Cytochrome P450 family 1A","Threonine protease PBT clan","CMGC protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cysteine protease CA clan","
Serine protease PA clan","Tyrosine protein phosphatase","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 2C19","Other protein kinase CK2 family","CAMK protein 
kinase PIM family","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S33 family","Cytochrome P450 1A1","Threonine proteas
e T1A subfamily","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 2D6","Cytochrome P450 3A4","Cysteine protease C1A family","Serine protease S1A subfamily","Tyrosine pr
otein kinase Src family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Catalytic receptors",Hydrolases,"1.-.-.- Oxi
doreductases","Peptidases and proteinases","Eicosanoid turnover","SLC superfamily of solute carriers","Aryl hydrocarbon receptor","Glycoprotein hormone receptors","CYP2 family: drug metabolising subse
t","CAMK: Calcium/calmodulin-dependent protein kinases","Steroid hormone receptors","Receptor kinases","CYP1 family","PB: Threonine (T) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP
3 family","CA: Cysteine (C) Peptidases","PA: Serine (S) Peptidases","1F. Retinoic acid-related orphans",Lipoxygenases,"SLC65 NPC-type cholesterol transporters","PIM family","3A. Estrogen receptors","O
ther protein kinases","T1: Proteasome","Mitogen-activated protein kinases (MAP kinases)","C1: Papain","S1: Chymotrypsin","TK: Tyrosine kinase","Casein kinase 2 (CK2) family","ERK subfamily","Non-recep
tor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"DNA Repair","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Immune System",Hemostasis,"Cellular responses to external stimuli","Transport o
f small molecules","Vesicle-mediated transport","Infectious disease","Transmission across Chemical Synapses","Biological oxidations","Base Excision Repair","Diseases of signal transduction by growth f
actor receptors and second messengers","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metabolism of lipids",Mitotic,"Innate Immune System","Platelet activation","sig
naling and aggregation","Cellular responses to stress","Plasma lipoprotein assembly",remodeling,"and clearance","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Membrane T
rafficking","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","FLT3 signaling 
in disease","Generic Transcription Pathway","PIP3 activates AKT signaling","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Regulation of mitotic cell cycle","Toll
-like Receptor Cascades","M Phase","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","SARS-CoV Infe
ctions","Complement cascade","HIV Infection","Plasma lipoprotein clearance","Homology Directed Repair","Branched-chain amino acid catabolism","trans-Golgi Network Vesicle Budding","Leishmania parasite
 growth and survival","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patc
h replacement pathway","Signaling by FLT3 ITD and TKD mutants","Transcriptional regulation by RUNX1","Transcriptional Regulation by TP53","Negative regulation of the PI3K/AKT network","Biosynthesis of
 DHA-derived SPMs","Metabolism of steroid hormones","APC/C-mediated degradation of cell cycle proteins","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Uptake and function of a
nthrax toxins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition","SARS-CoV-1 Infection","Regulation of Complement cascade","Host Interactions of HIV factors"
,"Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","LDL clearance","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogen
esis","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events",Xenobiotics,"PCNA-Dependent Long Patch Base Excision Repair","STAT5 activation downstr
eam of FLT3 ITD mutants","RUNX1 regulates estrogen receptor mediated transcription","Regulation of TP53 Activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of maresins","Pregnenol
one biosynthesis","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Activation of the pre-replicative comp
lex","Attachment and Entry","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","HDR through Homologous R
ecombination (HRR)","Endogenous sterols","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Regulation of TP53 Activity through Pho
sphorylation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Bios
ynthesis of maresin-like SPMs","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Biosynthesis of DPAn-3-derived protectins and resolvins","Homologous DN
A Pairing and Strand Exchange","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","Initiat
ion of Nuclear Envelope (NE) Reformation","Nef Mediated CD4 Down-regulation","Presynaptic phase of homologous DNA pairing and strand exchange","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","E
RK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CSNK2A1}

> <broad_moa>
{"11-beta hydroxysteroid dehydrogenase inhibitor"}

> <synonyms>
{emodin,518-82-1,518821,Emodol,"Frangula emodin","1,3,8-trihydroxy-6-methylanthracene-9,10-dione","1,3,8trihydroxy6methylanthracene9,10dione",Schuttgelb,"Rheum emodin",Archin,"Frangulic acid","3-Methy
l-1,6,8-trihydroxyanthraquinone","3Methyl1,6,8trihydroxyanthraquinone","Persian Berry Lake",9,10-Anthracenedione,10Anthracenedione,1,3,8-trihydroxy-6-m,8trihydroxy6m,T2869,NSC408120,"NSC 408120",Emodi
n,EMODIN}

> <pdid>
PD001535

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3220}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3039    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  4  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  2  1  0
 13 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22856

> <plate>
PLATE 004

> <well>
E9

> <supplier_cmpd_name>
Baicalein

> <ctcr_id>
4052

> <supplier_cmpd_id>
T2858

> <smiles>
Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3

> <pd_targets>
{CYP1A1,GRK6,ALOX15,XDH,KMT2A,MEN1,CDK1,KDM4E,APEX1,MAPT,FFP,THRB,RORC,ALOX15B,DXR,AURKB,LOX1.1,ALOX12,ALOX5,LEF,BLM,CYP2C9,HPGD,TP53,PTGS1,PTGS2,POL,PREP,ALD,SI,UGT1A1,HSD17B10,ALDH1A1,GLO1,L3MBTL1,C
SNK2A1,CSNK2A2,CSNK2A3,CSNK2B,RECQL,SMN1,KDM1A,CYP1B1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP3A4,DYRK1A,HSD17B3,LOX1.5,CCNB1,HBB
,CYP1A2,CYP2D6,PTPRS,REP,CYP2C19,ABCB1,GPR35,CREB1,PRSS1,PRSS2,PRSS3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Ion channel","Secreted protein",Transporter,"Membrane receptor","Unclassified protein","Cytochrome P450",Kinase,Oxidore
ductase,Reader,Eraser,Transferase,"Nuclear receptor",Protease,Hydrolase,Lyase,"Ligand-gated ion channel",Phosphatase,"Primary active transporter","Family A G protein-coupled receptor","Voltage-gated i
on channel","Cytochrome P450 family 1","Protein Kinase",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 2","Serine protease","Methyl-
lysine/arginine binding protein","GABA-A receptor","Cytochrome P450 family 3","Protein Phosphatase","Cysteine protease","ATP-binding cassette","Small molecule receptor (family A GPCR)","Voltage-gated 
calcium channel","Cytochrome P450 family 1A","AGC protein kinase group","CMGC protein kinase group","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor
 subfamily 1 group F","Other protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 2C","Serine protease SC clan","MBT domain","Tudor domain","Lysine-specific demethylase","Cytochro
me P450 family 1B","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Tyrosine protein phosphatase","Cysteine protease CA clan","ABCB subfamily","Carboxylic acid receptor","Serine protease PA cl
an","Cytochrome P450 1A1","AGC protein kinase GRK family","CMGC protein kinase CDK family","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group F member 
3","Other protein kinase AUR family","Metallo protease M34 family","Cytochrome P450 2C9","Serine protease S9A subfamily","Other protein kinase CK2 family","Cytochrome P450 1B1","Cytochrome P450 3A4","
CMGC protein kinase DYRK family","Cytochrome P450 2D6","Receptor tyrosine-protein phosphatase","Cysteine protease C1A family","Cytochrome P450 2C19","Kynurenic acid receptor","Serine protease S1A subf
amily","AGC protein kinase GRK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Nuclear h
ormone receptors","Catalytic receptors","Peptidases and proteinases","UDP glucuronosyltransferases (UGT)","Anti-infective targets","ATP-binding cassette transporter family","G protein-coupled receptor
s","Voltage-gated ion channels","CYP1 family","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","1A. Thyroid hormo
ne receptors","1F. Retinoic acid-related orphans","Receptor kinases","CYP2 family: drug metabolising subset","Prostaglandin synthases","SC: Serine (S) Peptidases","CYP3 family","Receptor tyrosine phos
phatase (RTP) family","Viral protein targets","ABCB subfamily","Orphan and other 7TM receptors","Voltage-gated calcium channels","G protein-coupled receptor kinases (GRKs)","Cyclin-dependent kinase (C
DK) family","Other protein kinases","S9: Prolyl oligopeptidase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavirus (CoV) proteins","Class A Orphans","GRK4 subf
amily","CDK1 subfamily","Aurora kinase (Aur) family","Dyrk1 subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Cell Cycle","DNA Repair","Neuronal System","Metabolism of proteins","Gene expression (Transcription)",Disease,"Metabolism of RNA","Immune System","Developmental Biol
ogy","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Metabolism of nucleotides",Mitotic,"Base Excision Repair","Transmission across Chemical Synapses","Post-translational protein m
odification","RNA Polymerase II Transcription","Infectious disease","DNA Double-Strand Break Repair","Cell Cycle Checkpoints","Diseases of metabolism","Metabolism of amino acids and derivatives","The 
citric acid (TCA) cycle and respiratory electron transport","Metabolism of non-coding RNA","Intracellular signaling by second messengers","Innate Immune System","Signaling by Receptor Tyrosine Kinases
","Abacavir transport and metabolism","Nervous system development","Phase I - Functionalization of compounds","GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","
Nucleobase catabolism","Regulation of mitotic cell cycle","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Generic Transcription P
athway","Fatty acid metabolism","M Phase","Uptake and actions of bacterial toxins","Homology Directed Repair","G1/S DNA Damage Checkpoints","Diseases of carbohydrate metabolism","Metabolic disorders o
f biological oxidation enzymes","Branched-chain amino acid catabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","snRNP Assembly","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S tran
sition","Neutrophil degranulation","Signaling by NTRKs","SARS-CoV Infections","Abacavir transmembrane transport","GPCR ligand binding","Toll-like Receptor Cascades","Axon guidance","Cytochrome P450 - 
arranged by substrate type","G alpha (s) signalling events","Biosynthesis of DPA-derived SPMs","Purine catabolism","APC/C-mediated degradation of cell cycle proteins","Resolution of AP sites via the m
ultiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Arachidonic acid
 metabolism","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","
p53-Dependent G1/S DNA damage checkpoint","Intestinal saccharidase deficiencies","Defective UGT1A1 causes hyperbilirubinemia","Ethanol oxidation","Pyruvate metabolism","Transcriptional Regulation by T
P53","PTEN Regulation","G0 and Early G1","Fatty acyl-CoA biosynthesis","Signaling by NTRK3 (TRKC)","SARS-CoV-2 Infection","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","
NCAM signaling for neurite out-growth",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","PCNA-Dependent Long Patch Base Excision
 Repair","Post NMDA receptor activation events","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of 15-eicosatetraenoic acid derivatives","Mitot
ic Anaphase","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Regulation of TP53 Activity","Regulation of PTEN gene transcripti
on","Endogenous sterols","Biosynthesis of maresins","Synthesis of very long-chain fatty acyl-CoAs","SARS-CoV-2 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","NCAM1
 interactions","Biosynthesis of DPAn-3-derived protectins and resolvins","APC/C:Cdc20 mediated degradation of mitotic proteins","Activation of AMPK downstream of NMDARs","Separation of Sister Chromati
ds","Biosynthesis of DPAn-3-derived maresins","Biosynthesis of DPAn-3-derived 13-series resolvins","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Stabilization of p53","Regulation of
 TP53 Activity through Methylation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replication of the SARS-CoV-2 genome","MAP kinase activation
","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3
 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{baicalein,491-67-8,491678,"5,6,7-Trihydroxyflavone","5,6,7Trihydroxyflavone","5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one","5,6,7trihydroxy2phenyl4Hchromen4one",Noroxylin,BaiKalein,"5,6,7-trihydroxy-2
-phenylchromen-4-one","5,6,7trihydroxy2phenylchromen4one",Baicelein,MFCD00017459,UNII-49QAH60606,UNII49QAH60606,NSC661431,CHEMBL8260,4H-1-Benzopyran-4-one,4H1Benzopyran4one,5,6,7-trih,7trih,T2858,1504
002,Baicalein,BAICALEIN}

> <pdid>
PD000773

> <targets>
{Ferroptosis,Influenza Virus,Xanthine Oxidase}

> <classes>
{antiviral (HIV),Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5281605}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2979   -3.7529    0.0000 C   0  0
    1.2955   -5.2529    0.0000 C   0  0
   -0.0047   -6.0009    0.0000 C   0  0
   -0.0071   -7.5009    0.0000 O   0  0
   -1.3026   -5.2488    0.0000 C   0  0
   -2.6028   -5.9967    0.0000 O   0  0
   -1.3002   -3.7488    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22857

> <plate>
PLATE 004

> <well>
E10

> <supplier_cmpd_name>
(+)-Catechin Hydrate

> <ctcr_id>
808

> <supplier_cmpd_id>
T2778

> <smiles>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3

> <pd_targets>
{NOS3,NFKB1,PTGS1,TSHR,GAA,ALPG,ALPI,HSD17B10,KDM4E,TGR,CYP3A4,ALPL,RAD52,POLB,DNAB,RECA,SMN1,MAPT,RECQL,NPSR1,PTGS2,PMP22,APEX1,F2,ALDH1A1,BLM,DHODH,MGAM,MGAM2,SI,CA3,CA5A,KMT2A,MEN1,MAPK1,CA13,CA14,
FFP,ALOX15,CA2,CA5B,CA9,CA12,TDP1,CA1,CA7,CA15,CA4,CA6,ALD,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,Phosphatase,Eraser,"Cytochrome P450"
,"Peptide receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Glycohormone receptor","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 3A4","Unclassified 
protein",Reader,Protease,"Methyl-lysine/arginine binding protein","Serine protease","Tudor domain","Short peptide receptor (family A GPCR)","Serine protease PA clan","Neuropeptide receptor","Serine pr
otease S1A subfamily",Lyase,Kinase,Transferase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"L-Arginine turnover","Eicosanoid turnover","G protein-coupled receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Cytochrome P450","Nitric oxide synthases",Cyclooxygen
ase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","CYP3 family","Peptidases and proteinases","Neuropeptide S receptor","PA: Serine (S) Peptidases","S1: Chymotrypsin","Carbonic anhy
drases","Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Metabolism of proteins","DNA Repair","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","I
nfectious disease","Diseases of metabolism","Post-translational protein modification","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by 
VEGF","Signaling by Interleukins","Fatty acid metabolism","Leishmania infection","Diseases of carbohydrate metabolism","Post-translational modification: synthesis of GPI-anchored proteins","Phospholip
id metabolism","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Resolution of Abasic Sites (AP sites)","VEGFA-VEGFR2 Pathw
ay","Interleukin-1 family signaling","Arachidonic acid metabolism","Leishmania parasite growth and survival","Glycogen storage diseases","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived
 SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","VEGFR2 mediated vascular permeabili
ty","Interleukin-1 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Sy
nthesis of PA","Biosynthesis of maresins","HDR through Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated an
ti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Metabolism of RNA","Neuronal System","Developmental Biology","Metabolism of non-coding RNA","Transmission across Chemical Syn
apses","Nervous system development","Diseases of hemostasis","Biological oxidations","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiat
ion of Schwann cell myelination","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynapti
c events","Biosynthesis of DPA-derived SPMs","Defective factor VIII causes hemophilia A","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Defective F8 cleavage
 by thrombin","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and stran
d exchange","Transport of small molecules","Cellular responses to external stimuli","Reversible hydration of carbon dioxide","Innate Immune System","O2/CO2 exchange in erythrocytes","Cellular response
s to stress","Toll-like Receptor Cascades","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Nonhomologous End-Joining (NHEJ)","Toll Like Receptor 5 (TLR5) Casca
de","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","MyD88 cascade initiated on plasma membrane","Interleukin-12 signaling","Biosynthesis of D-series reso
lvins","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{(+)-catechin,(+)catechin,Cianidanol,154-23-4,154234,CATECHIN,"Catechuic acid",Cyanidanol,D-Catechin,DCatechin,"Catechinic acid",Catergen,Cianidol,(+)-Cyanidanol,(+)Cyanidanol,(+)-Catechol,(+)Catechol
,Biocatechin,(+)-Cyanidan-3-ol,(+)Cyanidan3ol,"(+)-Catechin Hydrate","(+)Catechin Hydrate",D-(+)-Catechin,D(+)Catechin,Dexcyanidanol,D-Catechol,DCatechol,Catec,T0822,T2778,T2856,210205,Epicatechin,CIA
NIDANOL}

> <pdid>
PD002152

> <targets>
{Apoptosis,COX,Endogenous Metabolite,Influenza Virus}

> <classes>
{hepatoprotectant,Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9064}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2910   -8.2504    0.0000 Br  0  0
    3.9051   -8.2502    0.0000 Br  0  0
    3.9051   -5.2503    0.0000 N   0  0
    0.0000    3.0000    0.0000 O   0  0
    6.4058   -2.6250    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 13 15  1  0
 11 16  1  0
 10 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22858

> <plate>
PLATE 004

> <well>
E11

> <supplier_cmpd_name>
Ambroxol

> <ctcr_id>
3944

> <supplier_cmpd_id>
T0920

> <smiles>
C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O.Cl

> <pd_targets>
{LMNA,GBA,ALOX15,AMPC,TDP1,TSHR,CYP3A4,CYP2D6,SLC6A4,HIF1A,CYP1A2}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Transporter,"Transcription factor",Oxidoreductase,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter","P
eptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 3
A","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"3.2.1.- Glycosidases","Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers",Lipoxygenases,"Glycoprotein hormone re
ceptors","CYP3 family","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","CYP1 family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"DNA Repair",Disease,"Neuronal System","Cellular responses to external stimuli",Mitotic,"Metabolism of lipids","DNA Double-Strand Break Repair","Infectious disease","Biologica
l oxidations","Transmission across Chemical Synapses","Cellular responses to stress","M Phase","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-
Joining (NHEJ)","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter clearance","Cellular response to hypoxia","Mitotic Metaphase and Anaphase","Glycosphingolipid metabo
lism","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Serotonin clearance from the synap
tic cleft","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infecti
on","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{RESTW36,"Ambroxol hydrochloride",23828-92-4,23828924,"Ambroxol HCl",Mucoangin,Mucosolvan,Ambroxolhydrochloride,"trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride","trans4((2Amino3,
5dibromobenzyl)amino)cyclohexanol hydrochloride","cis-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride","cis4((2Amino3,5dibromobenzyl)amino)cyclohexanol hydrochloride",UNII-CC995,UNIICC9
95,T0920,T6234,S3064,Prestw-366,Ambroxol}

> <pdid>
PD012068

> <targets>
{Autophagy,Glucosidase}

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

> <pubchem_cids>
{108013}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 F   0  0
    2.5951   -3.0039    0.0000 S   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22859

> <plate>
PLATE 004

> <well>
F2

> <supplier_cmpd_name>
PMSF

> <ctcr_id>
1119

> <supplier_cmpd_id>
T0789

> <smiles>
F[S](=O)(=O)Cc1ccccc1

> <pd_targets>
{FAAH,PRSS1,PRSS2,PRSS3,ELANE,PRTN3}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Endocannabinoid turnover","Peptidases and proteinases","<i>N</i>-Acylethanolamine turnover","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Innate Immune System","Cytokine Signaling in Immune system","Fatty acid metabolism","Complement cascade","Signaling by Interleukins","Arachidonic ac
id metabolism","Regulation of Complement cascade","Other interleukin signaling"}

> <broad_targets>
{}

> <broad_moa>
{"serine protease inhibitor"}

> <synonyms>
{PMSF,"Phenylmethylsulfonyl fluoride","phenylmethanesulfonyl fluoride",329-98-6,329986,"Benzylsulfonyl fluoride","Benzenemethanesulfonyl fluoride","alpha-TOLUENESULFONYL FLUORIDE","alphaTOLUENESULFONY
L FLUORIDE",Phenylmethylsulfonylfluoride,"Benzylsulphonyl fluoride",alpha-Toluenesulphon,alphaToluenesulphon,T0789,S3025}

> <pdid>
PD010502

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4784}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 44 49  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.5076   -2.9665    0.0000 N   0  0
   -6.9994   -3.1233    0.0000 C   0  0
   -7.8799   -4.3364    0.0000 C   0  0
   -9.3717   -4.1796    0.0000 C   0  0
  -10.2563   -5.3920    0.0000 O   0  0
  -11.7479   -5.2330    0.0000 C   0  0
   -9.9818   -2.8093    0.0000 C   0  0
   -9.1001   -1.5957    0.0000 C   0  0
   -7.6095   -1.7530    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2494    0.0000 C   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    3.8964   -0.7545    0.0000 O   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4994    0.7433    0.0000 C   0  0
    7.7985    1.4933    0.0000 C   0  0
    9.0967    0.7402    0.0000 O   0  0
    9.0945   -0.7598    0.0000 C   0  0
    7.7985    2.9933    0.0000 C   0  0
    9.0967    3.7463    0.0000 O   0  0
    9.0946    5.2463    0.0000 C   0  0
    6.4995    3.7433    0.0000 C   0  0
    6.4964    5.2441    0.0000 O   0  0
    5.1963    5.9923    0.0000 C   0  0
    5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 14  1  0
 12 22  1  0
 22  8  1  0
 22 23  1  6
 24 23  1  1
 24  6  1  0
 24 25  1  0
 25  3  1  0
 25 26  1  1
 26 27  2  0
 26 28  1  0
 28 29  1  0
  4 30  1  1
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22860

> <plate>
PLATE 004

> <well>
F3

> <supplier_cmpd_name>
Reserpine

> <ctcr_id>
854

> <supplier_cmpd_id>
T0791

> <smiles>
CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6

> <pd_targets>
{ABCB1,SLC18A2,NORA,KDM4E,HSD17B10,ALDH1A1,PMP22,MAPK1,NPSR1,TSHR,NFO,CASP1,LMNA,KMT2A,MEN1,CHRM1,POLB,SLC18A1,ALOX15,GMNN,NS1,LEF,THPO,HBB,ABCB11,SCN1A,SCN2A,SCN3A,L3MBTL1,BLM,ABCG2,MAPT,CYP3A4,CASP7
,ABCB1B,ABCB1A,ABCC2,OPRM1,ALD}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Epigenetic regulator",Enzyme,"Membrane receptor","Other nuclear protein","Secreted protein","Ion channel","Other cytosolic protein","Primary active transporter","E
lectrochemical transporter",Eraser,Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase,Protease,Reader,"Voltage-gated ion channel","Cytochrome P450","ATP-binding cassette","SLC super
family of solute carriers","Lysine demethylase","Protein Kinase","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"Small molecule receptor (family A GPCR)","Metallo protease","Voltag
e-gated sodium channel","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","ABCB subfamily","SLC18 family of vesicular amine transporters","Jumonji domain-containing","CMGC protein ki
nase group","Short peptide receptor (family A GPCR)","Glycohormone receptor","Cysteine protease CD clan","Monoamine receptor","Metallo protease MAE clan","MBT domain","ABCG subfamily","Cytochrome P450
 family 3A","ABCC subfamily","CMGC protein kinase MAPK family","Neuropeptide receptor","Cysteine protease C14 family","Acetylcholine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Opio
id receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Pepti
dases and proteinases","Eicosanoid turnover","Cytochrome P450","ABCB subfamily","SLC18 family of vesicular amine transporters","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK fa
milies","Neuropeptide S receptor","Glycoprotein hormone receptors","CD: Cysteine (C) Peptidases","Acetylcholine receptors (muscarinic)",Lipoxygenases,"ABCG subfamily","CYP3 family","ABCC subfamily","O
pioid receptors","Mitogen-activated protein kinases (MAP kinases)","C14: Caspase","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Developmental Biology","Immune System",Disease,"Gene expression (Transcription)","Cell Cycle","Signal Transduction","DNA Repair","Transport of small molecules",Hemostasi
s,"Programmed Cell Death","Abacavir transport and metabolism","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Biological oxidations","Nervous system development","
Innate Immune System","Infectious disease","RNA Polymerase II Transcription",Mitotic,"Signaling by GPCR","Base Excision Repair","SLC-mediated transmembrane transport","Metabolism of lipids","Platelet 
activation","signaling and aggregation","DNA Double-Strand Break Repair",Apoptosis,"Disorders of transmembrane transporters","Abacavir transmembrane transport","Neurotransmitter release cycle","Branch
ed-chain amino acid catabolism","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Receptor Cascades","Leishmania infection","Generi
c Transcription Pathway","M Phase","GPCR ligand binding","Resolution of Abasic Sites (AP sites)","Transport of bile salts and organic acids","metal ions and amine compounds","Biosynthesis of specializ
ed proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Neutrophil degranulation","Metabolism of ster
oids","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Intrinsic Pathway for Apoptosis","ABC transporter disorders","GPCR downstream signalling","Dopamine 
Neurotransmitter Release Cycle","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Class A/1 (Rhodopsin-like receptors)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Na+/Cl- dependent neurotransmitter transporters","Biosynthesis of DPA-derived S
PMs","G1/S Transition","Uptake and function of anthrax toxins","Bile acid and bile salt metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA re
ceptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Apoptotic factor-mediated response","Defective ABCC2 causes DJS","G alpha (i) signalling events","MyD88 cascade initiated on plasma
 membrane","Anti-inflammatory response favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","Amine ligand-binding receptors","PCNA-Dependent L
ong Patch Base Excision Repair","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative complex","Synthesis of bile acids and bile salts","Regulation of TP53 Activity","HDR through Homologous
 Recombination (HRR)","Post NMDA receptor activation events","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","Opioid Signalling","MAP kinase activation","ADORA2B mediated anti-in
flammatory cytokines production","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-deriv
ed protectins and resolvins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Activity through Methylation","Homologous DNA Pairing and Strand Exchange","Acti
vation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Activation of caspases through apoptosome-mediated cleavage","G-protein activation","MAPK targets/ Nuclear events mediated by 
MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC18A1,SLC18A2}

> <broad_moa>
{"vesicular monoamine transporter inhibitor"}

> <synonyms>
{reserpine,50-55-5,50555,Serpalan,Serpasil,Serpivite,Apoplon,Hypersil,Alserin,Elserpine,Hiserpia,Raunervil,Raupasil,Rausedil,Rausedyl,Rauwasedin,Reserpin,Serpanray,Resine,Rivasin,Sandril,Serpate,(-)-R
eserpine,()Reserpine,Rau-Sed,RauSed,Ascoserpina,Austrapine,Bioserpine,E,T0791,1500526,Prestw-875,Reserpine,RESERPINE}

> <pdid>
PD001766

> <targets>
{Autophagy,Monoamine Transporter}

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

> <pubchem_cids>
{5770}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    1.3000   -0.7500    0.0000 O   0  0
    5.1000    3.2866    0.0000 C   0  0
    6.1594    4.3460    0.0000 C   0  0
    7.5769    3.9432    0.0000 C   0  0
    7.9500    2.4660    0.0000 N   0  0
    9.3675    2.4660    0.0000 C   0  0
   10.3523    1.4662    0.0000 C   0  0  2  0  0  0
    9.0989    0.6456    0.0000 C   0  0
    7.0099    0.0487    0.0000 C   0  0  2  0  0  0
    7.9500   -0.8764    0.0000 C   0  0
    9.3675   -0.8764    0.0000 N   0  0
    9.7107   -2.4282    0.0000 C   0  0
   11.1431   -2.8460    0.0000 C   0  0
   12.2175   -1.8015    0.0000 C   0  0
   11.8593   -0.3393    0.0000 C   0  0
   10.3523    0.0487    0.0000 C   0  0  1  0  0  0
    7.0099    1.4662    0.0000 C   0  0  1  0  0  0
    5.4879    1.8243    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 11  1  0
 20 15  1  0
 13 21  1  0
 21  9  1  0
 21 22  1  1
 22  6  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22861

> <plate>
PLATE 004

> <well>
F4

> <supplier_cmpd_name>
(-)-Sparteine sulfate pentahydrate

> <ctcr_id>
1847

> <supplier_cmpd_id>
T0792

> <smiles>
OS(=O)(=O)O.C1CCN2C[C@@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SPARTEINE SULFATE",SR-05000001541,SR05000001541,"Lupinidine sulfate salt",SPECTRUM300548,HMS1923G15,HMS2091A17,Pharmakon1600-00300548,Pharmakon160000300548,299-39-8,299398,NSC755834,CCG-212458,CCG21
2458,NSC-755834,SR-05000001541-1,SR050000015411,T0792,300548,"(-)-Sparteine sulfate pentahydrate"}

> <pdid>

> <targets>
{}

> <classes>
{oxytocic}

> <pubchem_cids>
{16667748}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -3.8942    5.2539    0.0000 S   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -5.1903    7.5078    0.0000 C   0  0
   -6.4867    8.2624    0.0000 C   0  0
   -6.4815    9.7624    0.0000 C   0  0
   -5.1799   10.5079    0.0000 C   0  0
   -3.8834    9.7534    0.0000 C   0  0
   -3.8886    8.2534    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 S   0  0
    1.2810    2.2196    0.0000 O   0  0
   -0.0353    4.4996    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 13 23  1  0
 23 24  1  0
 24  7  1  0
 24 25  2  0
 24 26  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22862

> <plate>
PLATE 004

> <well>
F5

> <supplier_cmpd_name>
Benzthiazide

> <ctcr_id>
6385

> <supplier_cmpd_id>
T0782

> <smiles>
N[S](=O)(=O)c1cc2c(cc1Cl)N=C(CSCc3ccccc3)N[S]2(=O)=O

> <pd_targets>
{ABCB11,TSHR,CYP2D6,CYP3A4,KDM4E,CYP2C9,ALDH1A1,FFP,KMT2A,MEN1,PKM,ALD,SLC12A3,CA1,CA2,CA4,CA9,CA12,CA13,CA14,CA3,CA5A,CA5B,CA6,CA7}

> <pathway_gtopdb>
{Transporter,"Membrane receptor",Enzyme,"Epigenetic regulator","Primary active transporter","Family A G protein-coupled receptor","Cytochrome P450",Eraser,Oxidoreductase,Transferase,Reader,"Electroche
mical transporter",Lyase,"ATP-binding cassette","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3","Lysine demethylase",Bromodomain,"SLC superfamily of solute car
riers","ABCB subfamily","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Jumonji domain-containing","Cytochrome P450 family 2C","SLC12 family of cation-coupled chloride
 transporters","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"ATP-binding cassette transporter family","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","2.7.1.40 Pyruvate kinases","SLC superfamily of 
solute carriers","Carbonic anhydrases","ABCB subfamily","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP3 family","1.14.11.- Histone demethylases","SLC12 family of cation-
coupled chloride transporters"}

> <pathway_reactome>
{Metabolism,Disease,"Immune System","Transport of small molecules","Cellular responses to external stimuli","Metabolism of lipids","Infectious disease","Biological oxidations","Metabolism of carbohydr
ates","Disorders of transmembrane transporters","Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Cellular responses to stress","Reversible hydration of carbon dioxide","Metabol
ism of steroids","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Glucose metabolism","SLC transporter disorders","Signali
ng by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Cytochrome P
450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Ethanol oxidation",Glycolysis,"Defective SLC12A3 causes Gitelman syndrome (GS)","Interleukin-12 family signaling","Regulation of g
ene expression by Hypoxia-inducible Factor","Synthesis of bile acids and bile salts","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Biosynthesis of maresins","Interl
eukin-12 signaling","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Biosynthesis of maresin-like SP
Ms","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{91-33-8,91338,Benzothiazide,Aquatag,Dihydrex,Lemazide,Fovane,Freeuril,Diucen,Edemex,Exosalt,Proaqua,Urese,Exna,Diucene,Regulon,"Pfizer 1393",Benzotiazida,Benzthiazidum,3-Benzylthiomethyl-6-chloro-7-s
ulfamoyl-1,3Benzylthiomethyl6chloro7sulfamoyl1,2,"4-benzothiadiazine 1","4benzothiadiazine 1",1,1500141,Prestw-824,BENZTHIAZIDE,Benzthiazide}

> <pdid>
PD002458

> <targets>
{}

> <classes>
{antihypertensive,diuretic}

> <pubchem_cids>
{2343}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    2.5855    3.0016    0.0000 O   0  0
    2.5912    1.5016    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    5.1897    1.5099    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16  7  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22863

> <plate>
PLATE 004

> <well>
F6

> <supplier_cmpd_name>
Lactulose

> <ctcr_id>
2689

> <supplier_cmpd_id>
T0799

> <smiles>
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(=O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FT-0619326,FT0619326,FT-0628139,FT0628139,S1511,Lactulose}

> <pdid>
PD012024

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3278275}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 34  0  0  1  0            999 V2000
   17.9985   -0.0001    0.0000 Cl  0  5
    3.8841    3.7529    0.0000 C   0  0
    5.1855    3.0070    0.0000 C   0  0
    5.1912    1.5062    0.0000 O   0  0
    6.4933    0.7599    0.0000 C   0  0
    7.7897    1.5144    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
   10.4004   -2.9842    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3032   -3.7490    0.0000 O   0  0
   15.4985   -0.0001    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 21  1  0
 30 31  1  6
 31 32  1  0
 31 33  2  0
M  CHG  2   1  -1  34   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22864

> <plate>
PLATE 004

> <well>
F7

> <supplier_cmpd_name>
Quinapril hydrochloride

> <ctcr_id>
5895

> <supplier_cmpd_id>
T0805

> <smiles>
[Cl-].CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O.[H+]

> <pd_targets>
{ACE,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,Protease,"Primary active transporter","Metallo protease","ATP-binding cassette","Metallo protease MAE clan","ABCB subfamily","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","ATP-binding cassette transporter family","MA: Metallo (M) Peptidases","ABCB subfamily","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of lipids","Metabolism of Angiotensinogen to Angiotensins","Metabolism of steroids","Bile acid and bile salt metabolism","
Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{82586-55-8,82586558,"82586 55 8",Accupril,Accuprin,"QUINAPRIL HCL",Acequin,Quinazil,Korec,Hemokvin,Lidaltrin,Acuitel,Ectren,Conan,"Quinapril (hydrochloride)",Accupro,CI-906,CI906,"CI 906",Accuretic,U
NII-33067B3N2M,UNII33067B3N2M,"UNII 33067B3N2M","Quinapril  hydrochloride",CHEBI:8714,T0805,SAM002589972,1503076,Prestw-927,"Quinapril hydrochloride",CPD000499582,"Quinapril HCl","QUINAPRIL HYDROCHLOR
IDE"}

> <pdid>
PD009666

> <targets>
{}

> <classes>
{antihypertensive,"ACE inhibitor"}

> <pubchem_cids>
{66916691,54891}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    1.7500    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0  1  0  0  0
    2.3308   -3.9672    0.0000 O   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17  6  1  0
 17 11  1  0
 17 18  1  1
  8 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22865

> <plate>
PLATE 004

> <well>
F8

> <supplier_cmpd_name>
Triamcinolone

> <ctcr_id>
5578

> <supplier_cmpd_id>
T0798

> <smiles>
C[C@]12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@]34C)C1C[C@@H](O)[C@]2(O)C(=O)CO

> <pd_targets>
{BLM,CYP3A4,LMNA,HIF1A,NFKB1,TGR,CYP2J2,NR3C1,HSD17B10,PMP22,ABCC1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Other cytosolic protein","Unclassified protein",Transporter,"Cytochrome P450","Nuclear receptor",Oxidoreductase,"Primary active transporter","Cy
tochrome P450 family 3","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","ABCC subfamily","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","ATP-binding cassette transporter family","CYP3 family","CYP2 family: drug metabolising subset","Steroid hormone receptors
","ABCC subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Cell Cycle","Cellular responses to external stimuli","Immune System","Gene expression (Transcription)","Developmental Biology","DNA Double-Strand Break Repair","Metabolism of
 lipids",Mitotic,"Cellular responses to stress","Cytokine Signaling in Immune system","Biological oxidations","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Nervous sys
tem development","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cellular response to hypoxia","Signaling by Interleukins","Phase I - Functionalizatio
n of compounds","Generic Transcription Pathway","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Fatty acid metabolism","HDR through Homologous 
Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","In
terleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","FOXO-mediated transcription","Arachidonic acid metabolism","HDR through Homologous Recombination (HRR)","Biosynthesis of m
aresins","Mitotic Anaphase","Interleukin-1 signaling","Fatty acids","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of Leukotrienes (LT) and Eoxins (EX)","H
omologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Presynaptic phase of homologous DNA pair
ing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"9alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxy-1,4-pregnadiene-3,20-dione","9alphaFluoro11beta,16alpha,17,21tetrahydroxy1,4pregnadiene3,20dione",Spectrum_000302,Spectrum000302,Spectrum-000302,"Spec
trum 000302",Spectrum2_000949,Spectrum2000949,Spectrum2-000949,"Spectrum2 000949",Spectrum3_001367,Spectrum3001367,Spectrum3-001367,"Spectrum3 001367",Spectrum4_000363,Spectrum4000363,Spectrum4-000363
,"Spectrum4 000363",Spectrum5_001192,Spectrum5001192,Spectrum5-001192,"Spectrum5 001192",BSPBio_002894,BSPBio002894,BSPBio-002894,"BSPBio 002894",KBioGR_000825,KBioGR000825,KBioGR-000825,"KBioGR 00082
5",KBioSS_000782,KBioSS000782,KBioSS-000782,"KBioSS 000782",DivK1c_000340,DivK1c000340,DivK1c-000340,"DivK1c 000340",SPECTRUM1500586,SPBio_00,SPBio00,SPBio-00,"SPBio 00",1500586,TRIAMCINOLONE}

> <pdid>
PD002110

> <targets>
{}

> <classes>
{glucocorticoid}

> <pubchem_cids>
{5702125}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 13  0  0  0  0            999 V2000
   -0.4763   -3.7706    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.8949   -4.8318    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    0.0000    2.7742    0.0000 S   0  0
   -1.2993    3.5238    0.0000 N   0  0
    1.2985    3.5251    0.0000 O   0  0
   -0.0007    4.2742    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22866

> <plate>
PLATE 004

> <well>
F9

> <supplier_cmpd_name>
Acetazolamide

> <ctcr_id>
5697

> <supplier_cmpd_id>
T0813

> <smiles>
CC(=O)Nc1sc(nn1)[S](N)(=O)=O

> <pd_targets>
{CA1,CA2,CA9,CA12,CA14,CA3,CA7,CA4,CA15,NCE103,MTCA1,CA13,THRB,CAH1,CA11,CA6,CA5A,MTCA2,CA5B,AMPC,BLM,CAH2,CYNT,CTS1,KMT2A,MEN1,1272966,AQP1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Epigenetic regulator",Lyase,"Nuclear receptor",Hydrolase,Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone receptor subf
amily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","Nuclear hormone receptors","Other ion channels","1A. Thyroid hormone receptors",Aquaporins}

> <pathway_reactome>
{"Immune System","Transport of small molecules","Cellular responses to external stimuli",Metabolism,"Metabolism of proteins","DNA Repair","Cytokine Signaling in Immune system","O2/CO2 exchange in eryt
hrocytes","Cellular responses to stress","Reversible hydration of carbon dioxide","Post-translational protein modification","DNA Double-Strand Break Repair","Aquaporin-mediated transport","Signaling b
y Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia",SUMOylation,"Homology Directed Repair","Passive transport by Aquaporins","Interleukin-12 family 
signaling","Regulation of gene expression by Hypoxia-inducible Factor","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interl
eukin-12 signaling","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Homologo
us DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AQP1,CA1,CA12,CA14,CA2,CA3,CA4,CA7}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{RESTW,acetazolamide,59-66-5,59665,Diamox,"N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide","N(5Sulfamoyl1,3,4thiadiazol2yl)acetamide",Acetazolamid,Acetamox,Diacarb,Glaupax,Defiltran,Nephramide,Cidamex
,Diluran,Edemox,Dehydratin,Diuramid,Diutazol,Duiramid,Eumicton,Natrionex,Nephramid,Phonurit,Diakarb,Do,T0813,SAM002554883,1500102,Prestw-3,Acetazolamide,CPD000058394,ACETAZOLAMIDE}

> <pdid>
PD002491

> <targets>
{Autophagy,Carbonic Anhydrase}

> <classes>
{carbonic anhydrase inhibitor,antiglaucoma,diuretic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1986}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1983    3.0012    0.0000 O   0  0
   -3.9005    5.2525    0.0000 N   0  0
   -5.2002    6.0029    0.0000 C   0  0
   -5.2034    7.5029    0.0000 C   0  0
   -6.5039    8.2502    0.0000 C   0  0
   -7.8014    7.4976    0.0000 C   0  0
   -7.7984    5.9976    0.0000 C   0  0
   -6.4978    5.2502    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22867

> <plate>
PLATE 004

> <well>
F10

> <supplier_cmpd_name>
Acetohexamide

> <ctcr_id>
1426

> <supplier_cmpd_id>
T0816

> <smiles>
CC(=O)c1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCCC2

> <pd_targets>
{LMNA,TSHR,THRB,BLM,ALDH1A1,CHRM1,AMPC,ABCC8,KCNJ11,KCNJ1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Transcription factor",Enzyme,"Ion channel","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,Hydrolase,"Voltage-gated ion channel","
Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Potassium channels","Glycohormone receptor","Nuclear hormone receptor subfamily 1 gr
oup A","Monoamine receptor","Inwardly rectifying potassium channel","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","Glycoprotein hormone receptors","1A. Thyroid hormone receptors","Acetylcholine recepto
rs (muscarinic)","Potassium channels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Metabolism of proteins","DNA Repair",Metabolism,"Signal Transduction","Neuronal System",Mitotic,"Infectious disease","Post-translational protein modification","DNA Double-Strand
 Break Repair","Biological oxidations","Signaling by GPCR","Potassium Channels","M Phase","Leishmania infection",SUMOylation,"Homology Directed Repair","Phase I - Functionalization of compounds","GPCR
 ligand binding","Inwardly rectifying K+ channels","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recomb
ination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Potassium transport channels","Mitotic Anaphase","Anti-inflammatory response favouring Leish
mania parasite infection","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated an
ti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologo
us DNA pairing and strand exchange"}

> <broad_targets>
{ABCC8,KCNJ1,KCNJ10,KCNJ11}

> <broad_moa>
{"ATP channel blocker"}

> <synonyms>
{acetohexamide,968-81-0,968810,Dymelor,Acetohexamid,Gamadiabet,Dimelor,Hypoglicil,Metaglucina,Tsiklamid,Dimelin,Minoral,Ordimel,Acetohexamida,Acetohexamidum,1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea
,1(4acetylphenyl)sulfonyl3cyclohexylurea,N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea,N(pAcetylphenylsulfonyl)N'cyclohexylurea,1-(,1(,T0816,1505425,Prestw-55,Acetohexamide,ACETOHEXAMIDE}

> <pdid>
PD000420

> <targets>
{Others}

> <classes>
{antidiabetic,Others}

> <pubchem_cids>
{1989}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 F   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22868

> <plate>
PLATE 004

> <well>
F11

> <supplier_cmpd_name>
Diflunisal

> <ctcr_id>
4014

> <supplier_cmpd_id>
T0808

> <smiles>
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F

> <pd_targets>
{DHFR,LMNA,KDM4E,ALDH1A1,CA2,HSD17B10,KMT2A,MEN1,SLC12A5,TTR,CA1,ALB,HIF1A,ALD,HPGD,PTGS2,RORC,SLC22A6,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Transporter,"Secreted protein","Transcription factor",Oxidoreductase,Eraser,Lyase,Reader,"Electrochemical transporter","Nuclear receptor","Lysine
 demethylase",Bromodomain,"SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","SLC12 family of cation-coupled chloride transporters","Nuclear hormon
e receptor subfamily 1 group F","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Transporters,"Other protein targets",Receptors,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Carbonic anhydrases","SLC superfamily of solute carriers",Transthyretin,"Eicosanoid tur
nover","Nuclear hormone receptors","1.14.11.- Histone demethylases","SLC12 family of cation-coupled chloride transporters","Prostaglandin synthases",Cyclooxygenase,"1F. Retinoic acid-related orphans",
"SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Transport of small molecules","Signal Transduction","Immune System","Cellular responses to external stimuli","Gene expression (Transcription)",Mitotic,"Biological oxidations"
,"O2/CO2 exchange in erythrocytes","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","Signaling by GPCR","Cytokine Signaling in Immune system","Metabolism of lipids","
Cellular responses to stress","RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transition","M Phase","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and rel
ease oxygen","Branched-chain amino acid catabolism","Transport of inorganic cations/anions and amino acids/oligopeptides","GPCR downstream signalling","Signaling by Interleukins","Metabolism of steroi
ds","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compoun
ds","Fatty acid metabolism","G1/S Transition","Mitotic Metaphase and Anaphase","Ethanol oxidation","Cation-coupled Chloride cotransporters","G alpha (i) signalling events","Interleukin-12 family signa
ling","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Transcripti
onal regulation by RUNX3","Organic cation/anion/zwitterion transport","Arachidonic acid metabolism","G1/S-Specific Transcription","Mitotic Anaphase","Visual phototransduction","Interleukin-12 signalin
g","Recycling of bile acids and salts","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Organic anion transport","Synthesis of P
rostaglandins (PG) and Thromboxanes (TX)","Nuclear Envelope (NE) Reassembly","The canonical retinoid cycle in rods (twilight vision)","Gene and protein expression by JAK-STAT signaling after Interleuk
in-12 stimulation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{22494-42-4,22494424,Dolobid,Dolobis,Fluniget,Flovacil,Fluodonil,Adomal,Flustar,"5-(2,4-Difluorophenyl)salicylic acid","5(2,4Difluorophenyl)salicylic acid",MK-647,MK647,"5-(2,4-difluorophenyl)-2-hydro
xybenzoic acid","5(2,4difluorophenyl)2hydroxybenzoic acid",Diflusinal,"MK 647","2-(Hydroxy)-5-(2,4-difluorophenyl)benzoic acid","2(Hydroxy)5(2,4difluorophenyl)benzoic acid",T0808,SAM002554896,1500245,
Prestw-39,Diflunisal,CPD000058723,DIFLUNISAL}

> <pdid>
PD002374

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{3059}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 C   0  0
    5.1775    7.5130    0.0000 C   0  0
    3.8759    8.2585    0.0000 C   0  0
    2.5795    7.5040    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 O   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.4291    3.2465    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15 16  2  0
  3 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22869

> <plate>
PLATE 004

> <well>
G2

> <supplier_cmpd_name>
Dicumarol

> <ctcr_id>
4134

> <supplier_cmpd_id>
T0809

> <smiles>
OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14

> <pd_targets>
{CYP2C9,NQO1,CYP2C19,CYP1A2,FABI,PCSK7,KMT2A,MEN1,AKR1B1,ALDH1A1,CYP3A4,HISG,TP53,ABCB11,LMNA,TSHR,MAPK1,GPR35,VKORC1,CRYZ}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Transporter,"Other nuclear protein","Membrane receptor","Cytochrome P450",Oxidoreductase,Protease,Reader,Transferase,"Primary active transporter",
"Family A G protein-coupled receptor",Hydrolase,Kinase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Serine protease",Bromodomain,"Cytochrome P450 family 3","ATP-binding cassette","Peptide re
ceptor (family A GPCR)","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Serine protease SB clan","Cytochrome P450 family 3A","ABCB s
ubfamily","Glycohormone receptor","CMGC protein kinase group","Carboxylic acid receptor","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P450 1A1","Serine protease S8B subfamily","Cytochrome 
P450 3A4","CMGC protein kinase MAPK family","Kynurenic acid receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","Peptidases and proteinases","1.-.-.- Oxidoreductases","ATP-binding cassette transporter family","G protein-coupled receptors","Kinases (EC 2.7.x.x)",
"CYP2 family: drug metabolising subset","CYP1 family","SB: Serine (S) Peptidases","CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Orpha
n and other 7TM receptors","S8: Subtilisin","Mitogen-activated protein kinases (MAP kinases)","Class A Orphans","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Cell Cycle Checkpoints",Mitotic,"Infe
ctious disease","Innate Immune System","Signaling by GPCR","Metabolism of vitamins and cofactors","Phase I - Functionalization of compounds","Metabolism of polyamines","Metabolism of steroids","Biosyn
thesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","M Phase","Leishmania infection","Toll-like Receptor Cascades","GPCR ligand binding","Metabolism of fat-soluble vitam
ins","Cytochrome P450 - arranged by substrate type","Regulation of ornithine decarboxylase (ODC)","Metabolism of steroid hormones","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent
 G1/S DNA damage checkpoint","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin
-like receptors)","Metabolism of vitamin K",Xenobiotics,"Pregnenolone biosynthesis","Biosynthesis of maresins","p53-Dependent G1 DNA Damage Response","Synthesis of bile acids and bile salts","Mitotic 
Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated b
y CYP1A2","Biosynthesis of maresin-like SPMs","Stabilization of p53","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-in
flammatory cytokines production","MAP kinase activation","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by M
AP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CRYZ,NQO1,VKORC1}

> <broad_moa>
{"NADPH inhibitor"}

> <synonyms>
{RESTW78,dicumarol,dicoumarol,66-76-2,66762,Bishydroxycoumarin,dicoumarin,melitoxin,bis-hydroxycoumarin,bishydroxycoumarin,Antitrombosin,Baracoumin,Dicoumal,Dicumarine,Acadyl,Acavyl,Dicuman,Dicumol,Tr
ombosan,Dufalone,Kumoran,Temparin,Cumid,Cuma,"Dicumaol R",3,3'-Methylenebis(4,3'Methylenebis(4,T0809,1500239,Prestw-785,Dicumarol,DICUMAROL}

> <pdid>
PD002380

> <targets>
{PDHK}

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

> <pubchem_cids>
{54676038}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    1.9438   -6.2113    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6572   -5.8951    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.3667   -4.3062    0.0000 O   0  0
    0.3660   -4.4677    0.0000 C   0  0
    1.2564   -4.9229    0.0000 O   0  0
   -1.0967   -4.8038    0.0000 C   0  0
   -1.5376   -6.2375    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 11  1  0
 17 18  1  0
 17 19  1  0
 19  8  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24  7  1  0
 24 25  1  0
 24 26  1  0
 26  5  1  0
 26 27  1  0
 27  2  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22870

> <plate>
PLATE 004

> <well>
G3

> <supplier_cmpd_name>
Triamcinolone acetonide

> <ctcr_id>
25

> <supplier_cmpd_id>
T0820

> <smiles>
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CO

> <pd_targets>
{RORC,HIF1A,PGR,NR3C1,LMNA,AMPC}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein",Enzyme,"Nuclear receptor",Hydrolase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 
group F","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfam
ily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli","Cell Cycle","RNA Polymerase II Transcription","Cellular responses to stress",Mitotic,"Generic Transcription Pathway","Cellu
lar response to hypoxia","M Phase","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","FOXO-mediated transcription","Mitotic Metaphase and
 Anaphase","RUNX3 Regulates Immune Response and Cell Migration","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","
Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1,SERPINA6}

> <broad_moa>
{"glucocorticoid receptor agonist",immunosuppressant}

> <synonyms>
{Kenalog,Extracort,Acetospan,Kenalone,Nasacort,Vetalog,Kenacort-A,KenacortA,"Kenacort A","Triamonide 40","Triamsinolone acetonide","Triamcinolone Acetonide-D6","Triamcinolone AcetonideD6","Triamcinolo
ne Acetonide D6",TAC-3,TAC3,"TAC 3",MLS002638825,Ftorocort,Volonimat,"Ledercort cream","Panolog ointment","Mytrex (Salt/Mix",T0820,S1628,"Triamcinolone acetonide","Triamcinolone Acetonide"}

> <pdid>
PD002109

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{633097}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 17  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6901   -3.0050    0.0000 O   0  0
    8.9894   -2.2554    0.0000 P   0  0
    8.9894   -0.7554    0.0000 O   0  0
    8.9894   -3.7554    0.0000 O   0  0
   10.2887   -3.0050    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22871

> <plate>
PLATE 004

> <well>
G4

> <supplier_cmpd_name>
Iproniazid Phosphate

> <ctcr_id>
2330

> <supplier_cmpd_id>
T0821

> <smiles>
CC(C)NNC(=O)c1ccncc1.O[P](O)(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW17,"Iproniazid phosphate",305-33-9,305339,"Iproniazide phosphate","N'-Isopropylisonicotinohydrazide phosphate","N'Isopropylisonicotinohydrazide phosphate","Isoproniazid phosphate","Marsilid phos
phate","Iproniazid (phosphate)","Iproniazid dihydrogen phosphate",UNII-8DE00V62TV,UNII8DE00V62TV,1-Isonicotinyl-2-isop,1Isonicotinyl2isop,T0821,Prestw-176,"Iproniazid Phosphate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9367}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.6547   -7.2645    0.0000 N   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.5505   -8.7881    0.0000 O   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22872

> <plate>
PLATE 004

> <well>
G5

> <supplier_cmpd_name>
Thioctamide

> <ctcr_id>
2410

> <supplier_cmpd_id>
T0823

> <smiles>
NC(=O)CCCCC1CCSS1

> <pd_targets>
{KMT2A}

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

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

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{lipoamide,Thioctamide,940-69-2,940692,"thioctic acid amide","5-(1,2-Dithiolan-3-yl)pentanamide","5(1,2Dithiolan3yl)pentanamide","Vitamin N","alpha-Lipoic acid amide","alphaLipoic acid amide",3206-73-
3,3206733,"dl-6,8-Thioctamide","dl6,8Thioctamide",Lipamide,Lipoacin,Lipoamid,Lipozyme,DL-lipoamide,DLlipoamide,(+/-)-alpha-Lipoamide,(+/)alphaLipoamide,Thioctamid,1,2-,2,T0823,1505740,LIPOAMIDE}

> <pdid>
PD000306

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{863}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 S   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -2.5988    0.0025    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2034   -2.9932    0.0000 C   0  0
   -6.5040   -3.7406    0.0000 C   0  0
   -7.8015   -2.9879    0.0000 C   0  0
   -9.1020   -3.7352    0.0000 N   0  0
   -7.7984   -1.4879    0.0000 C   0  0
   -6.4978   -0.7406    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  7 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22873

> <plate>
PLATE 004

> <well>
G6

> <supplier_cmpd_name>
Sulfadoxine

> <ctcr_id>
2230

> <supplier_cmpd_id>
T0836

> <smiles>
COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC

> <pd_targets>
{PPPK-DHPS}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Antimalarial targets","Folate biosynthesis enzymes"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"dihydropteroate synthase inhibitor"}

> <synonyms>
{SULFADOXINE,2447-57-6,2447576,Sulphadoxine,Sulforthomidine,"4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide","4aminoN(5,6dimethoxypyrimidin4yl)benzenesulfonamide",Fanasil,Sulphormethoxine,S
ulfadoxin,Sulfadoxina,Sulfadoxinum,Fanzil,"Ro 4-4393","Ro 44393",Benzenesulfonamide,4-amino-N-(5,4aminoN(5,6-dimethoxy-4-pyri,6dimethoxy4pyri,T0836,Prestw-1094,Sulfadoxine}

> <pdid>
PD000200

> <targets>
{Antibiotic,HIV,Parasite}

> <classes>
{Anti-infection}

> <pubchem_cids>
{17134}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 Cl  0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  8 21  1  0
 21 22  2  0
 22  5  1  0
  2 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22874

> <plate>
PLATE 004

> <well>
G7

> <supplier_cmpd_name>
Bezafibrate

> <ctcr_id>
1267

> <supplier_cmpd_id>
T0841

> <smiles>
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O

> <pd_targets>
{PPARG,PPARA,ALDH1A1,FABP2,FABP1,PPARD,NR1I2,RXRA,RXRB,RXRG}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Nuclear receptor",Oxidoreductase,"Fatty acid binding protein family","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subf
amily 2","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group C memb
er 3","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor 
subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3"}

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","Fatty acid-binding proteins","1C. Peroxisome proliferator-activated receptors","1I. Vitamin D receptor-like receptors","2B. Retinoid X r
eceptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations","The citric acid (TCA) cycle and respiratory ele
ctron transport","Post-translational protein modification","Generic Transcription Pathway","Metabolism of steroids","Phase I - Functionalization of compounds","Triglyceride metabolism","Regulation of 
lipid metabolism by PPARalpha","Pyruvate metabolism and Citric Acid (TCA) cycle",SUMOylation,"Transcriptional Regulation by MECP2","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Ethanol ox
idation","Triglyceride catabolism","PPARA activates gene expression","Pyruvate metabolism","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Nuclear Receptor transcript
ion pathway","MECP2 regulates transcription factors","Activation of gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","SUMOylation of intracellular receptors","Syn
thesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{PPARA,PPARD,PPARG}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{"BM 15.075",bezafibrate,41859-67-0,41859670,Bezalip,Cedur,Bezafibrat,Befizal,Sklerofibrat,Azufibrat,Bezatol,Bezafibratum,Bezafibrato,"Bezafibratum (INN-Latin)","Bezafibratum (INNLatin)","Bezafibrato 
(INN-Spanish)","Bezafibrato (INNSpanish)","Bezatol SR (TN)",BM-15.075,BM15.075,2-(4-(2-((4-chlorobenzoyl)amino)eth,2(4(2((4chlorobenzoyl)amino)eth,T0841,1502046,Prestw-378,Bezafibrate,BEZAFIBRATE}

> <pdid>
PD001407

> <targets>
{PPAR}

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

> <pubchem_cids>
{39042}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 10  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  5
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   2   1  10  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22875

> <plate>
PLATE 004

> <well>
G8

> <supplier_cmpd_name>
L(-)-Carnitine

> <ctcr_id>
5814

> <supplier_cmpd_id>
T0846

> <smiles>
C[N+](C)(C)C[C@H](O)CC([O-])=O

> <pd_targets>
{AMPC,CPT2,CPT1B,CPT1A,SLC22A16}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Transferase,Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic zwitterions/cation transporters (OCTN)"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Carnitine metabolism","Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","met
al ions and amine compounds","Organic cation/anion/zwitterion transport","Organic cation transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L-carnitine,Lcarnitine,Levocarnitine,541-15-1,541151,"vitamin BT",(R)-Carnitine,(R)Carnitine,Carnitor,(-)-Carnitine,()Carnitine,(-)-L-Carnitine,()LCarnitine,Karnitin,L-(-)-Carnitine,L()Carnitine,Carn
itene,bicarnesine,Levocarnitina,Metina,"L-Carnitine inner salt","LCarnitine inner salt",Levocarnitinum,Carniking,Carnilean,Carnitine,T0846,T0743,1505437,L(-)-Carnitine,DL-Carnitine,LEVOCARNITINE}

> <pdid>
PD000410

> <targets>
{}

> <classes>
{"cofactor for fatty acid metabolism","replenisher in arterial disease"}

> <pubchem_cids>
{10917}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.8656   -9.1428    0.0000 O   0  0
    0.6137   -8.3668    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22876

> <plate>
PLATE 004

> <well>
G9

> <supplier_cmpd_name>
Chenodeoxycholic acid

> <ctcr_id>
7788

> <supplier_cmpd_id>
T0847

> <smiles>
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{CISD1,SLC10A2,GPBAR1,SLC10A1,NR1H4,AKR1C2,FPR1,KMT2A,MEN1,ABCB11,RXRA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Membrane receptor","Transcription factor",Protease,"Electrochemical transporter","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,"Me
tallo protease","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Metallo protease MAE clan","SLC10 family of sodium-bile acid co-t
ransporters","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Metallo protease M1 family","Steroid-like ligand receptor","Nuclear hormone receptor subfamily
 1 group H member 4","Epigenetic regulator",Reader,"Primary active transporter","Peptide receptor (family A GPCR)",Bromodomain,"ATP-binding cassette","N-formyl methionyl peptide receptor","ABCB subfam
ily"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","G protein-coupled receptors","Nuclear hormone receptors","SLC10 family of sodium-bile acid co-transporters","Bile acid receptor","1H. Live
r X receptor-like receptors","ATP-binding cassette transporter family","Formylpeptide receptors","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of steroids","Leishmania infection","Bile acid and bile salt metabolism","Leishmania parasite growth and survival","Recyclin
g of bile acids and salts","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Synt
hesis of bile acids and bile salts via 27-hydroxycholesterol","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class 
A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Formyl peptide receptors bind formyl peptides and many other ligands","Synthesis of bile acids and bile salts via 7alpha-hydroxychol
esterol"}

> <broad_targets>
{AKR1C2,NR1H4}

> <broad_moa>
{"nuclear factor erythroid derived","like (NRF2) activator"}

> <synonyms>
{7425,474-25-9,474259,HMS3369J19,HMS3371K05,AS-13232,AS13232,H680,S1843,"Chenodeoxycholic Acid"}

> <pdid>
PD001561

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{44135443}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 Cl  0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22877

> <plate>
PLATE 004

> <well>
G10

> <supplier_cmpd_name>
Pyrimethamine

> <ctcr_id>
258

> <supplier_cmpd_id>
T0849

> <smiles>
CCc1nc(N)nc(N)c1c2ccc(Cl)cc2

> <pd_targets>
{DHFR,DFR1,KMT2A,MEN1,CYP3A4,CYP2D6,HEXA,HEXB,ACP1,DFRA17,CYP1A2,LMNA,ALDH1A1,TP53,SLC47A1,SKA,SLC47A2,CYP2C9,PTR1,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Other nuclear protein","Transcription factor",Transporter,Oxidoreductase,Reader,"Cytochrome P450",Hydrolase,Phosphatase,"Electrochemical transpor
ter",Kinase,Bromodomain,"Cytochrome P450 family 3","Cytochrome P450 family 2","Protein Phosphatase","Cytochrome P450 family 1","SLC superfamily of solute carriers","Cytochrome P450 family 3A","Cytochr
ome P450 family 2D","Tyrosine protein phosphatase","Cytochrome P450 family 1A","SLC47 family of multidrug and toxin extrusion transporters","Cytochrome P450 family 2C","SLC22 family of organic cation 
and anion transporters","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Transporters,"1.-.-.- Oxidoreductases","Cytochrome P450","Anti-infective targets","SLC superfamily of solute carriers","CYP3 family","CYP2 family: drug metabolising su
bset","Antimalarial targets","CYP1 family","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Folate biosynthesis enzymes","Organic c
ation transporters (OCT)"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Transport of small molecules",Mitotic,"Metabolism of lipids","Biological oxidations","Diseases of metabolism","Cell Cycle Checkpoints","SLC-mediated transmembrane tra
nsport","Mitotic G1 phase and G1/S transition","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Diseases of glycosylation","M Phase","G1/S DNA Da
mage Checkpoints","Transport of bile salts and organic acids","metal ions and amine compounds","G1/S Transition","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Dise
ases associated with glycosaminoglycan metabolism","Mitotic Metaphase and Anaphase","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Organic cation/anion/zwitterion transport","G1/S-Spe
cific Transcription","Biosynthesis of maresins",Xenobiotics,"Defective HEXA causes GM2G1","Mitotic Anaphase","Defective HEXB causes GM2G2","p53-Dependent G1 DNA Damage Response","Organic cation transp
ort","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of 
Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{DHFR,SLC47A1}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{pyrimethamine,58-14-0,58140,Daraprim,"5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine","5(4chlorophenyl)6ethylpyrimidine2,4diamine",Chloridine,Diaminopyritamin,Ethylpyrimidine,Pirimetamin,Chloridin,
Chloridyn,Pirimecidan,Pirimetamina,Pyrimethamin,Malocide,Primethamine,Darachlor,Erbaprelina,Kh,T0849,SAM002554921,1500520,Prestw-37,Pyrimethamine,CPD000058714,PYRIMETHAMINE}

> <pdid>
PD001771

> <targets>
{}

> <classes>
{antimalarial}

> <pubchem_cids>
{4993}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    0.0000    0.6568    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6654   -2.0798    0.0000 O   0  0
    4.1661   -2.0555    0.0000 C   0  0
    4.8945   -0.7443    0.0000 O   0  0
    4.9382   -3.3425    0.0000 C   0  0
    4.2067   -4.6529    0.0000 C   0  0
    2.7069   -4.6756    0.0000 O   0  0
    6.4389   -3.3181    0.0000 C   0  0
    7.2125   -4.6033    0.0000 C   0  0
    8.7123   -4.5759    0.0000 C   0  0
    9.4385   -3.2634    0.0000 C   0  0
    8.6649   -1.9783    0.0000 C   0  0
    7.1652   -2.0056    0.0000 C   0  0
   13.2385    0.5412    0.0000 O   0  0
   13.2385   -0.9588    0.0000 S   0  0
   13.2385   -2.4588    0.0000 O   0  0
   11.9392   -1.7084    0.0000 O   0  0
   14.5377   -1.7084    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22878

> <plate>
PLATE 004

> <well>
G11

> <supplier_cmpd_name>
Atropine sulfate

> <ctcr_id>
2765

> <supplier_cmpd_id>
T0375L2

> <smiles>
CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS024366249,MCULE-5981343996,MCULE5981343996,"MCULE 5981343996",ST50999671,HMS1920E15,HMS2091K15,Atropisol,Sulfatropinol,Tropintran,Atropette,Corbella,Davurtrop,Eyesule,Ryuato,"Atropin siran",Ichth
o-bellol,Ichthobellol,"Ichtho bellol",1500131,"ATROPINE SULFATE"}

> <pdid>
PD002296

> <targets>
{}

> <classes>
{anticholinergic,mydriatic}

> <pubchem_cids>
{43834423,17184}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 21  0  0  0  0            999 V2000
    7.6971   -3.7837    0.0000 H   0  3
    5.1971   -3.7837    0.0000 Cl  0  5
   -0.5529  -10.3163    0.0000 C   0  0
    0.0576   -8.9462    0.0000 N   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 N   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.0031    2.7742    0.0000 C   0  0
   -1.3040    3.5228    0.0000 N   0  0
   -1.3071    5.0228    0.0000 C   0  0
   -2.6017    2.7705    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    3.9228   -9.8520    0.0000 N   0  3
    4.5362   -8.4832    0.0000 O   0  5
    4.8020  -11.0674    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  2  0
 18 19  1  0
 19 11  2  0
  5 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  CHG  4   1   1   2  -1  21   1  22  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22879

> <plate>
PLATE 004

> <well>
H2

> <supplier_cmpd_name>
Ranitidine Hydrochloride

> <ctcr_id>
6057

> <supplier_cmpd_id>
T0865

> <smiles>
[H+].[Cl-].CNC(/NCCSCc1oc(CN(C)C)cc1)=C/[N+]([O-])=O

> <pd_targets>
{CA2,CA1,HRH2,RAD52,BLM,MAPT,AMPC,NFKB1,TSHR,ATP4A,ATP4B,HIF1A,KMT2A,MEN1,LMNA,CHRM1,ACHE,HSD17B10,SLC47A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Transporter,"Transcription factor","Epigenetic regulator",Lyase,"Family A G protein-coupled receptor",Hydrolase,"Primary a
ctive transporter",Reader,Oxidoreductase,"Electrochemical transporter","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","P-type ATPase",Bromodomain,"SLC superfamily of solu
te carriers","Monoamine receptor","Glycohormone receptor","Hydrogen potassium ATPase","SLC47 family of multidrug and toxin extrusion transporters","Histamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Carbonic anhydrases","G protein-coupled receptors","Acetylcholine turnover","SLC superfamily of solute carriers","Histamine receptors","Glycoprotein hormone receptors"
,"Acetylcholine receptors (muscarinic)","SLC47 family of multidrug and toxin extrusion transporters"}

> <pathway_reactome>
{"Transport of small molecules","Immune System",Disease,"DNA Repair","Neuronal System","Cellular responses to external stimuli","Cell Cycle","Signal Transduction",Metabolism,"O2/CO2 exchange in erythr
ocytes","Cytokine Signaling in Immune system","Infectious disease","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Cellular responses to stress",Mitotic,"Signaling by GPCR","
Metabolism of lipids","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Leishmani
a infection","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","M Phase","GPCR ligand binding","Phospholipid metabolism","Bran
ched-chain amino acid catabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Interleukin-12 family signaling","Leishmania parasite growth and survival","HDR through 
Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Interleukin-1 family signaling","Oxygen-dependent proline hydroxylation of Hypo
xia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Interleukin-12 signaling","Anti-inflammatory response favouring 
Leishmania parasite infection","HDR through Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Interleukin-1 signaling","Mitotic Anapha
se","Amine ligand-binding receptors","Synthesis of PC","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","ADORA2B mediated anti-inflammatory cytokines production","H
omologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors
","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ranitidine hydrochloride",Noctone,66357-59-3,66357593,MLS000069385,MFCD00069339,SMR000058545,71130-06-8,71130068,C13H22N4O3S.HCl,SR-01000000016,SR01000000016,Opera_ID_624,OperaID624,Opera-ID-624,"Op
era ID 624",SCHEMBL33298,MLS001333197,MLS001333198,MLS002153383,MLS002207038,ARONIS24523,Ranitidine,Prestw-201,"Ranitidine hydrochloride"}

> <pdid>
PD009680

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{657344,6603542}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -7.1349    0.6306    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -7.5586   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -4.8896   -2.5354    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22880

> <plate>
PLATE 004

> <well>
H3

> <supplier_cmpd_name>
Cladribine

> <ctcr_id>
1588

> <supplier_cmpd_id>
T2558

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

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

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

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

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

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

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

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

> <pdid>
PD003181

> <targets>
{}

> <classes>
{"Purine Antimetabolite"}

> <pubchem_cids>
{1546}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 13  0  0  1  0            999 V2000
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    2.6000    0.0000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    1.7500    0.0000 C   0  0
    3.8969    2.2508    0.0000 C   0  0
    2.5961    2.9994    0.0000 N   0  3
    2.5930    4.4994    0.0000 C   0  0
    1.2956    3.7469    0.0000 C   0  0
    1.7309    2.4979    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  0
    6.5000    2.2500    0.0000 O   0  0
   10.2999    2.2501    0.0000 Cl  0  5
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
 12 13  2  0
 12 14  1  0
M  CHG  2   8   1  15  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22881

> <plate>
PLATE 004

> <well>
H4

> <supplier_cmpd_name>
O-Acetyl-L-carnitine hydrochloride

> <ctcr_id>
11081

> <supplier_cmpd_id>
T2563

> <smiles>
C([C@@H](OC(=O)C)C[N+](C)(C)C)C(=O)O.[Cl-]

> <pd_targets>
{AMPC,LMNA,SMN1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Other nuclear protein","Epigenetic regulator",Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","Metabolism of RNA",Mitotic,"Metabolism of non-coding RNA","M Phase","snRNP Assembly","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation o
f Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{08050,"Acetyl-L-carnitine hydrochloride","AcetylLcarnitine hydrochloride",5080-50-2,5080502,"O-Acetyl-L-carnitine HCl","OAcetylLcarnitine HCl",ALCAR,"o-Acetyl-L-carnitine hydrochloride","oAcetylLcarn
itine hydrochloride",UNII-NDW10MX58T,UNIINDW10MX58T,"Acetylcarnitine hydrochloride",NDW10MX58T,"(R)-3-Acetoxy-4-(trimethylammonio)butyrate hydrochloride","(R)3Acetoxy4(trimethylammonio)butyrate hydroc
hloride",Branigan,Nic,T2563,"O-Acetyl-L-carnitine hydrochloride"}

> <pdid>
PD007238

> <targets>
{CRAT}

> <classes>
{Others}

> <pubchem_cids>
{2733928}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    8.9855   -2.2574    0.0000 Cl  0  0
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5880   -7.5031    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 14  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 13  1  0
 29 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22882

> <plate>
PLATE 004

> <well>
H5

> <supplier_cmpd_name>
Quinacrine dihydrochloride

> <ctcr_id>
6323

> <supplier_cmpd_id>
T0942

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

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

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

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

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

> <broad_targets>
{PLA2G1B}

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

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

> <pdid>
PD009806

> <targets>
{}

> <classes>
{"PLA2 inhibitor"}

> <pubchem_cids>
{5351141,92032232}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    3.7135    2.7169    0.0000 Cl  0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.8444    3.9150    0.0000 C   0  0
   -2.3400    5.3223    0.0000 C   0  0
   -3.3105    6.4661    0.0000 C   0  0
   -4.7863    6.1975    0.0000 C   0  0
   -5.2915    4.7851    0.0000 C   0  0
   -4.3210    3.6414    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22883

> <plate>
PLATE 004

> <well>
H6

> <supplier_cmpd_name>
Levamisole hydrochloride

> <ctcr_id>
10984

> <supplier_cmpd_id>
T0944

> <smiles>
Cl.C1CN2CC(N=C2S1)c1ccccc1

> <pd_targets>
{ALPL,BLM,FTL,ALPI,CHRNA3,ALPG,UNC-38,UNC-63,LEV-1,UNC-29,LMNA,AMPC,PMP22,NFO,ALDH1A1,NS1}

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

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

> <pathway_reactome>
{"Metabolism of proteins","DNA Repair","Vesicle-mediated transport",Metabolism,"Neuronal System","Post-translational protein modification","DNA Double-Strand Break Repair","Membrane Trafficking","Meta
bolism of lipids","Transmission across Chemical Synapses","Post-translational modification: synthesis of GPI-anchored proteins","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Phosph
olipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis"
,"Glycerophospholipid biosynthesis","Acetylcholine binding and downstream events","HDR through Homologous Recombination (HRR)","Synthesis of PA","Postsynaptic nicotinic acetylcholine receptors","Homol
ogous DNA Pairing and Strand Exchange","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Cell Cycle","Develop
mental Biology",Mitotic,"Nervous system development","Biological oxidations","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","Mito
tic Metaphase and Anaphase","Ethanol oxidation","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ALPPL2,CHRNA3}

> <broad_moa>
{immunostimulant}

> <synonyms>
{"Ergamisol hydrochloride","Tetramisol hydrochloride",Prestwick_854,Prestwick854,Prestwick-854,"Prestwick 854","Tetramisole hydrochloride",5086-74-8,5086748,"5086 74 8",Anthelvet,"Tetramisole HCl",Cit
arin,Concurat,"Tetramisole (hydrochloride)",Ascarotrat,Nilverom,Ripercol,Nilverm,"Pig Worme",T0944,T0494,"Levamisole hydrochloride"}

> <pdid>
PD009109

> <targets>
{SDH,Antibiotic,Parasite,Phosphatase}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{68628}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -2.1965   -7.7844    0.0000 C   0  0
   -0.2330   -9.4854    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22884

> <plate>
PLATE 004

> <well>
H7

> <supplier_cmpd_name>
Dexamethason acetate

> <ctcr_id>
1443

> <supplier_cmpd_id>
T0947

> <smiles>
C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O

> <pd_targets>
{HIF1A,NR1I2,NR3C1,ANXA1,NOS2,NR0B1}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Enzyme,"Nuclear receptor","Other ion channel","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3",Annexin,"Nuclear hormone receptor subf
amily 0","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group I memb
er 2","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 0 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","L-Arginine turnover","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","Nitric oxide synthases","0B. DAX-like receptors","3C. 3-Ketost
eroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Metabolism of proteins","Gene expression (Transcription)","Signal Transduction",Disease,"Cellular responses to stress","Post-translational protein modificati
on","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Cellular response to hypoxia",SUMOylation,"Generic Transcription Pathway","GPCR ligand binding","Infection with Mycobact
erium tuberculosis","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated transcription","Class A/1 (Rhodopsin-like rece
ptors)","Response of Mtb to phagocytosis","Nuclear Receptor transcription pathway","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal ge
nes","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Formyl peptide receptors bind formyl peptides and many other ligands","Inhibition of nitric oxide production"}

> <broad_targets>
{}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Dexamethasone-21-acetate,Dexamethasone21acetate,1177-87-3,1177873,Dexamethasone21-acetate,Spectrum_000900,Spectrum000900,Spectrum-000900,"Spectrum 000900",Spectrum2_001031,Spectrum2001031,Spectrum2-0
01031,"Spectrum2 001031",Spectrum3_000380,Spectrum3000380,Spectrum3-000380,"Spectrum3 000380",Spectrum4_000501,Spectrum4000501,Spectrum4-000501,"Spectrum4 000501",Spectrum5_000835,Spectrum5000835,Spec
trum5-000835,"Spectrum5 000835",BSPBio_002139,BSPBio002139,BSPBio-002139,"BSPBio 002139",KBioGR_001041,KBioGR001041,KBioGR-001041,"KBioGR 001041",KBioSS_001380,KBioSS001380,KBioSS-001380,"KBioSS 00138
0",DivK1c_000865,DivK1c000865,DivK1c-000865,"DivK1c 000865",SPECTRUM1500231,SPBio_001241,SPBio001241,SPBio-001241,"SPBio 001241",SCH,T0947,1500231,"Dexamethason acetate","DEXAMETHASONE ACETATE"}

> <pdid>
PD000314

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{5702036}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 16  0  0  0  0            999 V2000
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    2.0412   -5.8141    0.0000 C   0  0
    3.2310   -6.7275    0.0000 S   0  0
    4.4674   -5.8782    0.0000 C   0  0
    4.0417   -4.4399    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22885

> <plate>
PLATE 004

> <well>
H8

> <supplier_cmpd_name>
Thiabendazole

> <ctcr_id>
3544

> <supplier_cmpd_id>
T0938

> <smiles>
[nH]1c2ccccc2nc1c3cscn3

> <pd_targets>
{RAB9A,TSHR,FKBP1A,SMN1,CYP2D6,MAP,POL,HIF1A,METAP1,TP53,CYP2C19,NPC1,PYK,CYP3A4,CYP1A2,KDM4E,METAP2,FRDA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor",Transporter,Hydrolase,"Family A G protein-coupled receptor",Isomerase,Reader,"Cytochrome P450",Protease,Transferase,Eraser,"Pe
ptide receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 1","Lysine demethylase","Small
 molecule receptor (family A GPCR)","Glycohormone receptor","Tudor domain","Cytochrome P450 family 2D","Metallo protease MG clan","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P4
50 family 1A","Jumonji domain-containing","Monoamine-derivative receptor (family A GPCR)","Cytochrome P450 2D6","Metallo protease M24A subfamily","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochro
me P450 1A1","Melatonin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Peptidyl-prolyl cis/trans isomerases","Cytochrome P450","Peptidases and proteinases","SLC superfamily of solute carriers","Chromatin modi
fying enzymes","Catalytic receptors","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","MG: Metallo (M) Peptidases","SLC65 NPC-type cholesterol transporters","CYP3 family","CYP1
 family","1.14.11.- Histone demethylases","Receptor guanylyl cyclase (RGC) family","M24: Methionyl aminopeptidase","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Metabolism of RNA",Metabolism,"Cellular responses to external stimuli","Cell Cycle","Transport of small molecules","Signaling by Rho GTPases","Infectious disease","Dise
ases of signal transduction by growth factor receptors and second messengers","Metabolism of non-coding RNA","Biological oxidations","Cellular responses to stress","Signaling by GPCR","Cell Cycle Chec
kpoints","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of lipids","Rho GTPase cycle","Leishmania infection","Signaling by TGF-beta Receptor Complex in Cancer","snRNP Assembly","
Phase I - Functionalization of compounds","Cellular response to hypoxia","GPCR downstream signalling","G1/S DNA Damage Checkpoints","Plasma lipoprotein clearance","Biosynthesis of specialized proresol
ving mediators (SPMs)","RHOBTB GTPase Cycle","Leishmania parasite growth and survival","Loss of Function of TGFBR1 in Cancer","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline h
ydroxylation of Hypoxia-inducible Factor Alpha","G alpha (i) signalling events","p53-Dependent G1/S DNA damage checkpoint","LDL clearance","Biosynthesis of DHA-derived SPMs","RHOBTB3 ATPase cycle","An
ti-inflammatory response favouring Leishmania parasite infection","TGFBR1 LBD Mutants in Cancer",Xenobiotics,"Visual phototransduction","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins
","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","The phototransduction cascade","Stabilization of p53","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydr
oxylated or N-dealkylated by CYP1A2",Inactivation,"recovery and regulation of the phototransduction cascade","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{thiabendazole,148-79-8,148798,Tiabendazole,Mintezol,2-(4-Thiazolyl)benzimidazole,2(4Thiazolyl)benzimidazole,Equizole,Thiabendazol,Tiabendazol,Mintesol,Omnizole,Thibenzole,Bovizole,Minzolum,Thiabenzol
e,Thibenzol,Thiaben,Testo,Lombristop,Bioguard,Eprofil,Mertect,Mycozol,Nemapan,T0938,SAM002564239,1500570,Prestw-524,Thiabendazole,CPD000058170,THIABENDAZOLE}

> <pdid>
PD001733

> <targets>
{Mitochondrial Metabolism,Parasite}

> <classes>
{anthelmintic,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5430}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8926   -3.7566    0.0000 O   0  0
   -1.2948   -3.7517    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8926    3.7566    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  2  0
 13  4  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22886

> <plate>
PLATE 004

> <well>
H9

> <supplier_cmpd_name>
Ethopabate

> <ctcr_id>
11085

> <supplier_cmpd_id>
T0959

> <smiles>
CCOc1c(ccc(NC(=O)C)c1)C(=O)OC

> <pd_targets>
{NA,TDP1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

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

> <broad_targets>
{}

> <broad_moa>
{"antiprotozoal agent"}

> <synonyms>
{ETHOPABATE,"Methyl 4-acetamido-2-ethoxybenzoate","Methyl 4acetamido2ethoxybenzoate",59-06-3,59063,"Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester","Benzoic acid, 4(acetylamino)2ethoxy, methyl 
ester",UNII-F4X3L6068O,UNIIF4X3L6068O,"Methyl 4-(acetylamino)-2-ethoxybenzoate","Methyl 4(acetylamino)2ethoxybenzoate",MFCD00075809,Ethopabat,F4X3L6068O,NCGC00160624-01,NCGC0016062401,DSSTox_CID_26264
,DSSToxCID26264,DSSTox-CID-26264,"DSSTox CID 26264",DSSTox,T0959,Ethopabate}

> <pdid>
PD000421

> <targets>
{"Folate metabolism"}

> <classes>
{Others}

> <pubchem_cids>
{6034}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    5.5018   -3.1369    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6401    0.8578    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
 11 12  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22887

> <plate>
PLATE 004

> <well>
H10

> <supplier_cmpd_name>
Carbimazole

> <ctcr_id>
5111

> <supplier_cmpd_id>
T0952

> <smiles>
CCOC(=O)N1C=CN(C)C1=S

> <pd_targets>
{LPO,CYP1A2,LMNA,TPO}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

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

> <pathway_reactome>
{"Immune System",Metabolism,"Cell Cycle","Innate Immune System","Biological oxidations",Mitotic,"Metabolism of amino acids and derivatives","ROS and RNS production in phagocytes","Phase I - Functional
ization of compounds","M Phase","Metabolism of amine-derived hormones","Events associated with phagocytolytic activity of PMN cells","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase a
nd Anaphase","Thyroxine biosynthesis",Xenobiotics,"Mitotic Anaphase","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{TPO}

> <broad_moa>
{"antithyroid agent"}

> <synonyms>
{Carbimazole,22232-54-8,22232548,Carbimazol,Neomercazole,Carbethoxymethimazole,Carbinazole,Neo-Thyreostat,NeoThyreostat,Basolest,Thyrostat,Carbimazolum,TYRAZOL,"Carbimazolum (INN-Latin)","Carbimazolum
 (INNLatin)","Ethyl 3-methyl-2-thioimidazoline-1-carboxylate","Ethyl 3methyl2thioimidazoline1carboxylate","Carbimazol (INN-S","Carbimazol (INNS",T0952,1505323,Prestw-439,CARBIMAZOLE}

> <pdid>
PD000939

> <targets>
{}

> <classes>
{antithyroid}

> <pubchem_cids>
{31072}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 12  0  0  1  0            999 V2000
    4.0097   -3.2952    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
    0.0000    2.7760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
   -2.6401    0.8578    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
  9 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22888

> <plate>
PLATE 004

> <well>
H11

> <supplier_cmpd_name>
L(+)-Ascorbic acid

> <ctcr_id>
5098

> <supplier_cmpd_id>
T0928

> <smiles>
OCC(O)[C@H]1OC(=O)C(=C1O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR-05000001815,SR05000001815,"L-Ascorbic Acid, Free Acid","LAscorbic Acid, Free Acid",Spectrum_000170,Spectrum000170,Spectrum-000170,"Spectrum 000170",SpecPlus_000867,SpecPlus000867,SpecPlus-000867,"
SpecPlus 000867",Spectrum2_001948,Spectrum2001948,Spectrum2-001948,"Spectrum2 001948",Spectrum3_000228,Spectrum3000228,Spectrum3-000228,"Spectrum3 000228",Spectrum4_001906,Spectrum4001906,Spectrum4-00
1906,"Spectrum4 001906",Spectrum5_000592,Spectrum5000592,Spectrum5-000592,"Spectrum5 000592",BSPBio_001875,BSPBio001875,BSPBio-001875,"BSPBio 001875",KBioGR_002498,KBioGR002498,KBioGR-002498,"KBioGR 0
02498",KBioSS_000650,KBioSS000650,KBioSS-000650,"KBioSS 000650",(r)-5-(1,(r)5(1,2-dihydroxy-ethyl)-3,2dihydroxyethyl)3,4-dihydroxy-5h-furan-2,4dihydroxy5hfuran2,T0928,1502230,"L(+)-Ascorbic acid","ASC
ORBIC ACID"}

> <pdid>
PD000091

> <targets>
{}

> <classes>
{antiviral,antiscorbutic}

> <pubchem_cids>
{54676536}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 27  0  0  0  0            999 V2000
   24.5998    0.7511    0.0000 Na  0  3
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2030   -1.5008    0.0000 C   0  0
    6.5032   -2.2490    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    2.2500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   12.9999   -1.5000    0.0000 O   0  0
   14.2999    0.7500    0.0000 O   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   16.9030    2.2508    0.0000 C   0  0
   18.2031    2.9990    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7998    0.0000    0.0000 C   0  0
   22.0991    0.7496    0.0000 C   0  0
   11.6968    2.2508    0.0000 S   0  0
   10.3967    2.9990    0.0000 O   0  0
   11.6944    3.7508    0.0000 O   0  0
   12.9946    3.0031    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
M  CHG  2   1   1  29  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22889

> <plate>
PLATE 005

> <well>
A2

> <supplier_cmpd_name>
Docusate sodium

> <ctcr_id>
11086

> <supplier_cmpd_id>
T0929

> <smiles>
[Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Docusate sodium",577-11-7,577117,"Dioctyl sodium sulfosuccinate","Dioctyl sulfosuccinate sodium salt","Aerosol OT",Constonate,"Dioctyl sulfosuccinate sodium","Docusate (Sodium)",Diox,"Manoxol OT","B
is(2-ethylhexyl) sulfosuccinate sodium salt","Bis(2ethylhexyl) sulfosuccinate sodium salt",T0929}

> <pdid>

> <targets>
{"Opioid Receptor"}

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

> <pubchem_cids>
{23673837}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 12  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   0  0
   12.9992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22890

> <plate>
PLATE 005

> <well>
A3

> <supplier_cmpd_name>
Azelaic acid

> <ctcr_id>
2641

> <supplier_cmpd_id>
T0926

> <smiles>
OC(=O)CCCCCCCC(O)=O

> <pd_targets>
{SLC22A6,FFP,NFKB1,TSHR,LMNA,PMP22,TRXB,AKR1D1,SRD5A2,TYR,POLA,LEF}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters",Enzyme,"Other cytosolic protein","Membrane receptor","Other nucl
ear protein","Unclassified protein",Transferase,"Family A G protein-coupled receptor",Oxidoreductase,"Peptide receptor (family A GPCR)","Glycohormone receptor",Protease,"Metallo protease","Metallo pro
tease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)",Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- 
Oxidoreductases","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport","Immune System",Disease,"Cell Cycle","Developmental Biology",Metabolism,"Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Nervous system development","Metabolism of
 lipids","Metabolism of amino acids and derivatives","Signaling by Interleukins","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroi
ds","Melanin biosynthesis","Interleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Metabolism of steroid hormo
nes","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Synthesis of bile acids and bile salts","Androgen biosynthesis","MAP3K8 (TPL2)-d
ependent MAPK1/3 activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Initiation
 of Nuclear Envelope (NE) Reformation","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{HBB}

> <broad_moa>
{}

> <synonyms>
{"azelaic acid","NONANEDIOIC ACID",123-99-9,123999,Finacea,"Anchoic acid",Azelex,"1,7-Heptanedicarboxylic acid","1,7Heptanedicarboxylic acid","Lepargylic acid",Skinoren,"1,9-Nonanedioic acid","1,9Nona
nedioic acid","Heptanedicarboxylic acid","n-Nonanedioic acid","nNonanedioic acid","Emerox 1110",Eme,T3732,T0926,T4734,T4795,1500648,"Sebacic acid","Azelaic acid","Suberic acid","Pimelic acid","AZELAIC
 ACID"}

> <pdid>
PD000120

> <targets>
{}

> <classes>
{"antiproliferative agent",antiacne}

> <pubchem_cids>
{19347555,2266}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5985   -0.0004    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2989   -2.2506    0.0000 C   0  0
    1.2977   -3.7514    0.0000 N   0  0
    0.0852   -4.6128    0.0000 C   0  0
    0.5506   -6.0388    0.0000 N   0  0
    2.0506   -6.0369    0.0000 C   0  0
    2.5123   -4.6097    0.0000 N   0  0
    3.8988   -2.2502    0.0000 C   0  0
    5.1987   -1.5000    0.0000 N   0  0
    6.5513   -2.1184    0.0000 C   0  0
    7.5528   -1.0018    0.0000 N   0  0
    6.8004    0.2958    0.0000 C   0  0
    5.3338   -0.0188    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22891

> <plate>
PLATE 005

> <well>
A4

> <supplier_cmpd_name>
Fluconazole

> <ctcr_id>
5811

> <supplier_cmpd_id>
T1388

> <smiles>
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F

> <pd_targets>
{CYP51,CYP3A4,CYP2C9,CYP2C19,CYP51A1,HSP90AA1,CYP11B1,HMOX1,CYP121,CYP51B,CYP11B2,CYP19A1,LMNA,CYP125,ERG11}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other cytosolic protein","Other nuclear protein",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 51","Cyt
ochrome P450 family 11","Cytochrome P450 family 19","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 51A","Cytochrome P450 family 11B","Cytochrome P450 family 19A","Cyto
chrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P450 51A1","Cytochrome P450 11B1","Cytochrome P450 11B2","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Heat shock proteins","Haem oxygenase","CYP3 family","CYP2 family: drug metabolising subset",CYP39,"CYP46 and CYP51 families",CYP11,CYP17,CYP19,"CYP2
0 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Immune System","Metabolism of lipids","Biological oxidations",Mitotic,"Cytokine Signaling in Immune system","Biosynthesis of specialized proresolving mediators (SPMs)","Phase
 I - Functionalization of compounds","Mitotic G2-G2/M phases","Signaling by Interleukins","M Phase","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G2/M Transition",
"Interleukin-4 and Interleukin-13 signaling","Mitotic Metaphase and Anaphase","Biosynthesis of maresins",Xenobiotics,"Endogenous sterols","Centrosome maturation","Mitotic Anaphase","Biosynthesis of ma
resin-like SPMs","CYP2E1 reactions","Loss of proteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centrosomes","I
nitiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP51A1}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{86386-73-4,86386734,Diflucan,Triflucan,Biozolene,Elazor,Biocanol,Fluconazol,Fungata,Fluconazolum,Flucostat,"2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL","2(2,4DIFLUOROPHENYL)1,3DI
(1H1,2,4TRIAZOL1YL)PROPAN2OL","UK 49858",Flusol,Zoltec,2-(2,2(2,4-Difluorophenyl)-1,4Difluorophenyl)1,3-bis(1H-1,3bis(1H1,2,4-,4,T1388,SAM002589905,1503975,Prestw-1417,Fluconazole,CPD000471882,FLUCONA
ZOLE}

> <pdid>
PD000782

> <targets>
{}

> <classes>
{antifungal}

> <pubchem_cids>
{3365}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22892

> <plate>
PLATE 005

> <well>
A5

> <supplier_cmpd_name>
Panthenol

> <ctcr_id>
3493

> <supplier_cmpd_id>
T1390

> <smiles>
CC(C)(CO)C(O)C(=O)NCCCO

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{DLPanthenol,panthenol,16485-10-2,16485102,DL-Pantothenol,DLPantothenol,"DL-Pantothenyl alcohol","DLPantothenyl alcohol","2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide","2,4DihydroxyN(3hydr
oxypropyl)3,3dimethylbutanamide",Panthenolum,Pantenol,Pantenolo,"(+-)-Pantothenyl alcohol","(+)Pantothenyl alcohol",Butanamide,2,4-dihydroxy-N-(3-hydroxypropyl)-3,4dihydroxyN(3hydroxypropyl)3,3-dim,3d
im,1505656,PANTHENOL}

> <pdid>
PD000345

> <targets>
{}

> <classes>
{"vitamin B5 precursor",radioprotectant}

> <pubchem_cids>
{4678}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  7  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22893

> <plate>
PLATE 005

> <well>
A6

> <supplier_cmpd_name>
4-Methylumbelliferone

> <ctcr_id>
3416

> <supplier_cmpd_id>
T1391

> <smiles>
CC1=CC(=O)Oc2cc(O)ccc12

> <pd_targets>
{AKR1B1,ALDH1A1,CA9,CA12,MAOB,HSD17B10,KDM4E,RMLC,GAA,CYP1A2,LMNA,HPGD,CASP1,CA1,CASP7,GLA,UGT1A1,HSD17B3}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein",Oxidoreductase,Lyase,Eraser,Isomerase,Hydrolase,"Cytochrome P450",Protease,Transferase,"Lysine demethylase","Cytochrome P450 family 1","Cysteine 
protease","Jumonji domain-containing","Cytochrome P450 family 1A","Cysteine protease CD clan","Cytochrome P450 1A1","Cysteine protease C14 family"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Carbonic anhydrases","Catecholamine turnover","Chromatin modifying enzymes","3.2.1.- Glycosidases","Cytochrome P450","Eicosanoid turnover","Peptidases and proteinas
es","UDP glucuronosyltransferases (UGT)","1.14.11.- Histone demethylases","CYP1 family","Prostaglandin synthases","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli",Disease,"Cell Cycle","Gene expression (Transcription)","Immune System","Programmed Cell Death","Metabolism of lipids","Biological oxidations","Cell
ular responses to stress","Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Diseases of metabolism",Mitotic,"RNA Polymerase II Transcription","Cytokine Signaling in
 Immune system",Apoptosis,"Metabolism of steroids","Phase I - Functionalization of compounds","Cellular response to hypoxia","Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism
","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Sphingolipid metabolism","Metabol
ic disorders of biological oxidation enzymes","Fatty acid metabolism","Metabolism of steroid hormones","Ethanol oxidation","Regulation of gene expression by Hypoxia-inducible Factor","Amine Oxidase re
actions","Glycogen storage diseases","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Interleuki
n-12 family signaling","Apoptotic factor-mediated response","Glycosphingolipid metabolism","Defective UGT1A1 causes hyperbilirubinemia","Fatty acyl-CoA biosynthesis","Pregnenolone biosynthesis","Bioge
nic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Glycogen storage disease type II (GAA)",Xenobiotics,"Mitotic Anaphase","Biosynthesis of D-series resolvins","TP53 Regulates Transc
ription of Cell Death Genes","Interleukin-12 signaling","Cytochrome c-mediated apoptotic response","Synthesis of very long-chain fatty acyl-CoAs","Aromatic amines can be N-hydroxylated or N-dealkylate
d by CYP1A2","Nuclear Envelope (NE) Reassembly","TP53 Regulates Transcription of Caspase Activators and Caspases","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","
Activation of caspases through apoptosome-mediated cleavage","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{RESTW90,4-methylumbelliferone,4methylumbelliferone,Hymecromone,90-33-5,90335,7-HYDROXY-4-METHYLCOUMARIN,7HYDROXY4METHYLCOUMARIN,7-Hydroxy-4-methyl-2H-chromen-2-one,7Hydroxy4methyl2Hchromen2one,Imecro
mone,beta-Methylumbelliferone,betaMethylumbelliferone,Cholestil,Mendiaxon,4-Methyl-7-hydroxycoumarin,4Methyl7hydroxycoumarin,Bilcolic,Bilicante,Cantabilin,Cantabiline,"Coumarin 4",C,T1391,Prestw-901,4
-Methylumbelliferone}

> <pdid>
PD000163

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5280567}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.1996    1.4928    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22894

> <plate>
PLATE 005

> <well>
A7

> <supplier_cmpd_name>
Ibuprofen

> <ctcr_id>
304

> <supplier_cmpd_id>
T1394

> <smiles>
CC(C)Cc1ccc(cc1)C(C)C(O)=O

> <pd_targets>
{PTGS1,CYP2C9,BLM,CXCR1,CXCR2,NFO,PTGS2,TSHR,PMP22,LMNA,AKR1C3,AKR1C2,BCL2,THBD,PLAT,FABP2,PPARG,CFTR,SLC5A8,NFKB1,ALB,ALOX5,DHRS9,PTGDS,FABP1,SLC22A20,SLC22A6,ASIC1,PPARA,GP1BA,S100A7,CXCL8}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other nuclear protein","Ion channel","Auxiliary transport protein","Transcription factor",Oxidoreductase,"Cytochrome P450","Family A G protein-coupl
ed receptor",Hydrolase,"Other ion channel",Protease,"Fatty acid binding protein family","Nuclear receptor","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Miscellaneous ion channel","Se
rine protease","Nuclear hormone receptor subfamily 1","Chloride channel","Cytochrome P450 family 2C","Chemokine receptor","Glycohormone receptor","Bcl-2 family","Serine protease PA clan","Nuclear horm
one receptor subfamily 1 group C","Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 2C9","CXC chemokine receptor","Serine protease S1A subfamily","Nuclear hormone receptor subfami
ly 1 group C member 3","Other cytosolic protein","Secreted protein",Transporter,Isomerase,"Electrochemical transporter","Ligand-gated ion channel","SLC superfamily of solute carriers","Acid-sensing io
n channel","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Ion channels","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","B-cell lymphoma 2 (Bcl-2) protein family","Peptidases and proteinases",
"Fatty acid-binding proteins","Nuclear hormone receptors","Other ion channels",Cyclooxygenase,"CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","Prostaglandin synthases","PA: Se
rine (S) Peptidases","1C. Peroxisome proliferator-activated receptors","Chloride channels","S1: Chymotrypsin",CFTR,Transporters,"SLC superfamily of solute carriers","Ligand-gated ion channels","SLC5 f
amily of sodium-dependent glucose transporters",Lipoxygenases,"SLC22 family of organic cation and anion transporters","Acid-sensing (proton-gated) ion channels (ASICs)","Sodium iodide symporter","sodi
um-dependent multivitamin transporter and sodium-coupled monocarboxylate transporters","Orphan or poorly characterized SLC22 family members","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"DNA Repair",Disease,"Developmental Biology","Cell Cycle","Immune System",Hemostasis,"Signal Transduction","Gene expression (Transcription)",Autophagy,"Metabolism of lipids","Biological ox
idations","DNA Double-Strand Break Repair","Infectious disease","Nervous system development",Mitotic,"Innate Immune System","Formation of Fibrin Clot (Clotting Cascade)","Signaling by Receptor Tyrosin
e Kinases","RNA Polymerase II Transcription",Macroautophagy,"Fatty acid metabolism","Phase I - Functionalization of compounds","Homology Directed Repair","Biosynthesis of specialized proresolving medi
ators (SPMs)","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Metabolism of steroids","Nucleotide-binding domain","leucine rich repeat containing rec
eptor (NLR) signaling pathways","Common Pathway of Fibrin Clot Formation","Signaling by PDGF","Triglyceride metabolism","Generic Transcription Pathway","Selective autophagy","Arachidonic acid metaboli
sm","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and surv
ival","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism",Inflammasomes,"Triglyceride catabolism","Transcriptional Regulation by MECP2",Aggrephagy,"Synthesis of Prostaglandins (PG) a
nd Thromboxanes (TX)",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Sy
nthesis of bile acids and bile salts","The NLRP1 inflammasome","MECP2 regulates transcription factors","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammato
ry cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Presynaptic phase of homologous DNA pairing and strand exchange","Initia
tion of Nuclear Envelope (NE) Reformation","Transport of small molecules","Metabolism of vitamins and cofactors","Cytokine Signaling in Immune system","Signaling by GPCR","SLC-mediated transmembrane t
ransport","Ion channel transport","Diseases of hemostasis","Metabolism of water-soluble vitamins and cofactors","Signaling by Interleukins","GPCR downstream signalling","Regulation of lipid metabolism
 by PPARalpha","Transport of bile salts and organic acids","metal ions and amine compounds","Stimuli-sensing channels","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","A
ntimicrobial peptides","GPCR ligand binding","Nicotinate metabolism","Interleukin-1 family signaling","G alpha (i) signalling events","PPARA activates gene expression","Organic cation/anion/zwitterion
 transport","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Defective factor IX causes hemophilia B","Metal sequestration by antimicrobial proteins","Class A/1 (Rhodopsin-like receptors)","
Nicotinamide salvaging","Interleukin-1 signaling","Recycling of bile acids and salts","Visual phototransduction","Organic anion transport","Activation of gene expression by SREBF (SREBP)","Defective F
9 activation","Peptide ligand-binding receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived 13-series resolvins","The canonical retinoid cycle in rods (twilight visio
n)","Chemokine receptors bind chemokines"}

> <broad_targets>
{ASIC1,PTGS1,PTGS2,SLC5A8}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{ibuprofen,Nobgen,PediaProfen,Rufen,Nobfelon,Brufort,Inabrin,Pantrop,Rebugen,Suspren,Tabalon,(RS)-Ibuprofen,(RS)Ibuprofen,Anco,Urem,Ibu-slo,Ibuslo,Brufanic,Ibuprohm,Napacetin,Ibufen,Ibren,"4-Isobutylh
ydratropic acid","4Isobutylhydratropic acid","p-Isobutylhydratropic acid","pIsobutylhydratropic acid",Proartinal,Dibufen,T1394,T0448,SAM002264619,1500347,Ibuprofen,Dexibuprofen,CPD000058184,IBUPROFEN}

> <pdid>
PD001306

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{3672}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 N   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -7.6953   -0.1561    0.0000 C   0  0
   -8.3054   -1.5264    0.0000 C   0  0
   -7.4237   -2.7399    0.0000 C   0  0
   -5.9319   -2.5831    0.0000 C   0  0
   -5.3229   -1.2135    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0007    0.0000 C   0  0
   -1.3002    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -2.9166    7.4668    0.0000 O   0  0
   -4.4087    7.6213    0.0000 C   0  0
   -5.0166    6.2500    0.0000 O   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 12  1  0
 10 18  1  0
 18  6  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  2  0
 27 19  1  0
  7 28  1  0
 28  2  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22895

> <plate>
PLATE 005

> <well>
A8

> <supplier_cmpd_name>
Tadalafil

> <ctcr_id>
4144

> <supplier_cmpd_id>
T1398

> <smiles>
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O

> <pd_targets>
{PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE11A,KCNH2,PDE5A,MAPK1,PDE4A,PDE4B,PDE4C,PDE4D,ACHE}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Phosphodiesterase,"Voltage-gated ion channel",Kinase,Hydrolase,"Phosphodiesterase 6","Phosphodiesterase 11","Potassium channels","Phosphodiesterase 5","Protein Kinase","Phosphodi
esterase 4","Phosphodiesterase 6A","Phosphodiesterase 11A","Voltage-gated potassium channel","Phosphodiesterase 5A","CMGC protein kinase group","Phosphodiesterase 4A","Phosphodiesterase 6C","CMGC prot
ein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cyclic nucleotide turnover/signalling","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Acetylcholine turnover",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Potass
ium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Hemostasis,"Muscle contraction","Immune System",Metabolism,"Signal Transduction","Platelet homeostasis","Cardiac conduction","Innate Immune System","Metabolism of lipids","Signaling by GPCR","Nitric 
oxide stimulates guanylate cyclase","Phase 3 - rapid repolarisation","Toll-like Receptor Cascades","Phospholipid metabolism","GPCR downstream signalling","cGMP effects","Toll Like Receptor 5 (TLR5) Ca
scade","Glycerophospholipid biosynthesis","G alpha (i) signalling events","MyD88 cascade initiated on plasma membrane","Synthesis of PC","Visual phototransduction","MAP kinase activation","The phototr
ansduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the phototransduction cascade","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PDE11A,PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Tadalafil,Cialis,171596-29-5,171596295,Ic351,Tadanafil,ADCIRCA,"IC 351","ICOS 351",Tadalafil(Cialis),"GF 196960",UNII-742SXX0ICT,UNII742SXX0ICT,CHEMBL779,IC-351,IC351,742SXX0ICT,GF-196960,GF196960,"T
adalafil, (6R ,12aS)-","Tadalafil, (6R ,12aS)",CHEBI:71940,LY-450190,LY450190,DSSTox_CID_26786,DSSToxCID26786,DSSTox-CID-26786,"DSSTox CID 26786",DSSTox_RID_81904,DSSToxRID81904,DSSTox-RID-81904,"DSST
ox RID 81904",DSSTox_,DSSTox,DSSTox-,T1398,SAM001246586,1505639,CPD000466321,TADALAFIL}

> <pdid>
PD000348

> <targets>
{Apoptosis,Phosphodiesterase (PDE)}

> <classes>
{erectile dysfunction therapy,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{110635}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 17  0  0  0  0            999 V2000
   12.7865   -4.1326    0.0000 H   0  3
   10.2865   -4.1326    0.0000 Cl  0  5
    6.4833   -9.7648    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.7858   -7.5171    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22896

> <plate>
PLATE 005

> <well>
A9

> <supplier_cmpd_name>
Meclofenoxate hydrochloride

> <ctcr_id>
3085

> <supplier_cmpd_id>
T1401

> <smiles>
[H+].[Cl-].CN(C)CCOC(=O)COc1ccc(Cl)cc1

> <pd_targets>
{NFO,PMP22,AMPC,BLM,LEF,CYP3A4,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Hydrolase,Protease,"Cytochrome P450","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 1","Metallo protease MAE clan","Cytochrome P450 family 3A","Cy
tochrome P450 family 1A","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP1 family"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair",Disease,Metabolism,"Nervous system development","DNA Double-Strand Break Repair","Infectious disease","Metabolism of lipids","Biological oxidations","EGR2 and SOX
10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functiona
lization of compounds","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arran
ged by substrate type","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Aromatic am
ines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"nootropic agent"}

> <synonyms>
{AKOS026750100,"Meclofenoxate hydrochloride",3685-84-5,3685845,"Meclofenoxate HCl","Centrophenoxine hydrochloride",Lucidril,Cerutil,Atsefen,Marucotol,Acefen,Brenal,Centrofenoxin,Amipolen,"Meclophenoxa
te hydrochloride","Meclofenoxate (",T1401,1503226,Prestw-763,"MECLOFENOXATE HYDROCHLORIDE"}

> <pdid>
PD013213

> <targets>
{}

> <classes>
{nootropic}

> <pubchem_cids>
{66931080,19379,44654674}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5764   -7.5048    0.0000 O   0  0
   -1.2730   -8.2489    0.0000 C   0  0
   -1.2647   -9.7497    0.0000 C   0  0
    0.0380  -10.4933    0.0000 O   0  0
   -2.5598  -10.5064    0.0000 O   0  0
   -1.2806   -6.7489    0.0000 C   0  0
    0.0221   -7.4921    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 16 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22897

> <plate>
PLATE 005

> <well>
A10

> <supplier_cmpd_name>
Fenofibric acid

> <ctcr_id>
11088

> <supplier_cmpd_id>
T1402

> <smiles>
c1c(ccc(c1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C)Cl

> <pd_targets>
{PPARA,FABP1,SLC22A12,FABP2,PPARG,CLCN1,NR1I2}

> <pathway_gtopdb>
{"Transcription factor","Auxiliary transport protein",Transporter,"Unclassified protein","Nuclear receptor","Fatty acid binding protein family","Electrochemical transporter","Nuclear hormone receptor 
subfamily 1","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group C","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 1 group I",
"Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,"Other protein targets",Transporters,"Ion channels","Nuclear hormone receptors","Fatty acid-binding proteins","SLC superfamily of solute carriers","Other ion channels","1C. Peroxisome proli
ferator-activated receptors","SLC22 family of organic cation and anion transporters","Chloride channels","1I. Vitamin D receptor-like receptors","Urate transporter","ClC family"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids","SLC-mediated transmembrane transport","RNA Polymerase II Transcription","I
on channel transport","Post-translational protein modification","Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Transport of bile salts and organic acids","metal ions and amine
 compounds","Triglyceride metabolism","Generic Transcription Pathway","Stimuli-sensing channels",SUMOylation,"Regulation of cholesterol biosynthesis by SREBP (SREBF)","PPARA activates gene expression"
,"Organic cation/anion/zwitterion transport","Triglyceride catabolism","Transcriptional Regulation by MECP2","SUMO E3 ligases SUMOylate target proteins","Activation of gene expression by SREBF (SREBP)
","Organic anion transport","MECP2 regulates transcription factors","SUMOylation of intracellular receptors"}

> <broad_targets>
{CLCN1,PPARA}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{"Fenofibric acid",42017-89-0,42017890,"Procetofenic acid","2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid","2(4(4Chlorobenzoyl)phenoxy)2methylpropanoic acid","2-(4-(4-chlorobenzoyl)phenoxy)-2-
methylpropanoic acid","2(4(4chlorobenzoyl)phenoxy)2methylpropanoic acid",Trilipix,"NSC 281318",C17H15ClO4,UNII-BGF9MN2HU1,UNIIBGF9MN2HU1,"LF 153",2-(4-(4-Chloroben,2(4(4Chloroben,T1402}

> <pdid>
PD001159

> <targets>
{MMP,PPAR¦Á}

> <classes>
{Metabolism,Proteases/Proteasome}

> <pubchem_cids>
{64929}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 O   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 N   0  0
   -3.9148   -9.7482    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22898

> <plate>
PLATE 005

> <well>
A11

> <supplier_cmpd_name>
Methocarbamol

> <ctcr_id>
365

> <supplier_cmpd_id>
T1409

> <smiles>
COc1ccccc1OCC(O)COC(N)=O

> <pd_targets>
{CA1}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after
 Interleukin-12 stimulation"}

> <broad_targets>
{CA1}

> <broad_moa>
{"muscle relaxant"}

> <synonyms>
{Traumacut,DSSTox_CID_3286,DSSToxCID3286,DSSTox-CID-3286,"DSSTox CID 3286",methocarbamol,532-03-6,532036,Robaxin,Lumirelax,Parabaxin,Metocarbamolo,Etroflex,Methocal,Metocarbamol,Metofenia,Miolaxene,Mi
orilas,Myolaxene,Neuraxin,Reflexyn,Relestrid,Romethocarb,Surquetil,Tresortil,Avetil,Delaxin,Miowas,P,T1409,SAM002554900,1500397,Prestw-184,Methocarbamol,CPD000058719,METHOCARBAMOL}

> <pdid>
PD001863

> <targets>
{}

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

> <pubchem_cids>
{4107}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  8  6  0  0  0  0            999 V2000
    7.7000    1.1254    0.0000 Na  0  3
    1.3000    2.2500    0.0000 O   0  5
    1.3000    0.7500    0.0000 S   0  0
    0.0007    0.0004    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 S   0  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22899

> <plate>
PLATE 005

> <well>
B2

> <supplier_cmpd_name>
Mesna

> <ctcr_id>
2476

> <supplier_cmpd_id>
T1414

> <smiles>
[Na+].[O-][S](=O)(=O)CCS

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW148,mesna,19767-45-4,19767454,"Sodium 2-mercaptoethanesulfonate","Sodium 2mercaptoethanesulfonate",Mesnex,Uromitexan,Mistabron,"2-Mercaptoethanesulfonic acid sodium salt","2Mercaptoethanesulfoni
c acid sodium salt",Mistabronco,Mucofluid,"Sodium 2-mercaptoethane sulfonate","Sodium 2mercaptoethane sulfonate","Ethanesulfonic acid, 2-mercapto-, monosodium salt","Ethanesulfonic acid, 2mercapto, mo
nosodium salt",UNII-NR7O,UNIINR7O,T1414,SAM002548937,1502014,Prestw-1487,Mesna,CPD000059219,MESNA}

> <pdid>

> <targets>
{}

> <classes>
{mucolytic}

> <pubchem_cids>
{29769,23662354}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -6.4897   -5.2632    0.0000 C   0  0
   -5.1922   -4.5109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -3.8869   -8.2595    0.0000 O   0  0
   -6.4847   -8.2644    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  2  0
 18  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22900

> <plate>
PLATE 005

> <well>
B3

> <supplier_cmpd_name>
Gemfibrozil

> <ctcr_id>
1112

> <supplier_cmpd_id>
T1415

> <smiles>
Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1

> <pd_targets>
{CYP2C9,CYP2C8,FABP1,RORC,PPARA,TTR,CISD1,TSHR,SMN1,CYP1A2,SLCO1B1,SLCO1B3,SLCO2B1,SLC22A8}

> <pathway_gtopdb>
{Enzyme,"Auxiliary transport protein","Transcription factor","Secreted protein","Unclassified protein","Membrane receptor","Epigenetic regulator",Transporter,"Cytochrome P450","Fatty acid binding prot
ein family","Nuclear receptor","Family A G protein-coupled receptor",Reader,"Electrochemical transporter","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Peptide receptor (family A 
GPCR)","Methyl-lysine/arginine binding protein","Cytochrome P450 family 1","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Nuclear horm
one receptor subfamily 1 group C","Glycohormone receptor","Tudor domain","Cytochrome P450 family 1A","SLC21/SLCO family of organic anion transporting polypeptides","SLC22 family of organic cation and 
anion transporters","Cytochrome P450 2C9","Cytochrome P450 2C8","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","Fatty acid-binding proteins","Nuclear hormone receptors",Transthyretin,"G protein-coupled receptors","SLC superfamily of solu
te carriers","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","1C. Peroxisome proliferator-activated receptors","Glycoprotein hormone receptors","CYP1 family","SLCO family o
f organic anion transporting polypeptides","SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction",Disease,"Metabolism of RNA","Transport of small molecules","Biological oxidations","Metabolism of lipids","RNA Polymerase II Transcr
iption","Signaling by GPCR","Infectious disease","Metabolism of non-coding RNA","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Regulation of lipid metabolism by PPA
Ralpha","Generic Transcription Pathway","Metabolism of steroids","GPCR downstream signalling","Leishmania infection","snRNP Assembly","Transport of vitamins",nucleosides,"and related molecules","Trans
port of bile salts and organic acids","metal ions and amine compounds","Cytochrome P450 - arranged by substrate type","PPARA activates gene expression","Transcriptional regulation by RUNX3","Regulatio
n of cholesterol biosynthesis by SREBP (SREBF)","G alpha (i) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Transport of organic anions","Organic ca
tion/anion/zwitterion transport",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Activation of gene expression by SREBF (SREBP)","Visual phototransduction","Anti-inflammatory respons
e favouring Leishmania parasite infection","Recycling of bile acids and salts","Organic anion transport","CYP2E1 reactions","The canonical retinoid cycle in rods (twilight vision)","ADORA2B mediated a
nti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{LPL,PPARA,SLCO1B1,SLCO1B3,SLCO2B1}

> <broad_moa>
{"lipoprotein lipase activator"}

> <synonyms>
{RESTW21,gemfibrozil,25812-30-0,25812300,"5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid","5(2,5Dimethylphenoxy)2,2dimethylpentanoic acid",Lopid,Jezil,Lipur,CI-719,CI719,Clearol,Gemfibrozilo,Gemfi
brozilum,Gen-Fibro,GenFibro,"2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid","2,2Dimethyl5(2,5xylyloxy)valeric acid","Pentanoic acid",5-(2,5(2,5-dimethylphenoxy)-2,5dimethylphenoxy)2,2-dimethyl-,2dimethyl,
T1415,SAM002564211,1500313,Prestw-214,Gemfibrozil,CPD000058393,GEMFIBROZIL}

> <pdid>
PD002321

> <targets>
{Cytochrome P450,PPAR}

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

> <pubchem_cids>
{3463}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
    1.2951   -5.2547    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6982   -1.1376    0.0000 O   0  0
    7.6982   -2.6376    0.0000 C   0  0
    6.3990   -3.3872    0.0000 O   0  0
    8.9982   -3.3876    0.0000 C   0  0
   10.2982   -2.6376    0.0000 C   0  0
   11.5968   -3.3884    0.0000 O   0  0
   10.2996   -1.1367    0.0000 C   0  0
   11.5996   -0.3867    0.0000 C   0  0
   12.8982   -1.1376    0.0000 O   0  0
   11.6011    1.1133    0.0000 O   0  0
   10.2994   -4.1675    0.0000 C   0  0
    9.0007   -4.9182    0.0000 O   0  0
   11.5986   -4.9173    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22901

> <plate>
PLATE 005

> <well>
B4

> <supplier_cmpd_name>
Diethylcarbamazine citrate

> <ctcr_id>
1201

> <supplier_cmpd_id>
T1420

> <smiles>
CCN(CC)C(=O)N1CCN(C)CC1.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DIETHYLCARBAMAZINE CITRATE",1642-54-2,1642542,Dicarocide,Caritrol,"Diethylcarbamazine (citrate)",Eosinopin,Filazine,Franocide,Franozan,"Carbam Palatabs","Ethodryl citrate",Diro-Form,DiroForm,"DEC Ch
ewable",Dek-Tabs,DekTabs,"Diethylcarbamazane citrate",T1420,1500242,Prestw-284,"Diethylcarbamazine citrate"}

> <pdid>

> <targets>
{}

> <classes>
{anthelmintic}

> <pubchem_cids>
{15432}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22902

> <plate>
PLATE 005

> <well>
B5

> <supplier_cmpd_name>
Pyrazinamide

> <ctcr_id>
6821

> <supplier_cmpd_id>
T1426

> <smiles>
NC(=O)c1cnccn1

> <pd_targets>
{TSHR,FAS}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Transferase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

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

> <broad_targets>
{FASN}

> <broad_moa>
{"fatty acid synthase inhibitor"}

> <synonyms>
{pyrazinamide,pyrazinecarboxamide,98-96-4,98964,pyrazine-2-carboxamide,pyrazine2carboxamide,"pyrazinoic acid amide",2-Pyrazinecarboxamide,2Pyrazinecarboxamide,Zinamide,Aldinamide,Tebrazid,Aldinamid,Pi
razinamid,Pyrazineamide,Pyrafat,Unipyranamide,Farmizina,Pirazimida,"pyrazine carboxylamide",T1426,SAM002554927,1500518,Prestw-514,Pyrazinamide,CPD000036662,PYRAZINAMIDE}

> <pdid>
PD001773

> <targets>
{Antibiotic,Autophagy,Bacterial}

> <classes>
{tuberculostatic,antibacterial,Anti-infection,Autophagy}

> <pubchem_cids>
{1046}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 52 54  0  0  1  0            999 V2000
   -2.5993   -0.0041    0.0000 C   0  0
   -1.3013    0.7478    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 C   0  0  2  0  0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0  1  0  0  0
    4.4104   -3.6614    0.0000 O   0  0
    3.4441   -4.8097    0.0000 C   0  0  1  0  0  0
    3.9521   -6.2211    0.0000 C   0  0
    2.9840   -7.3668    0.0000 C   0  0  1  0  0  0
    1.9881   -8.4884    0.0000 C   0  0
    4.4471   -7.5929    0.0000 O   0  0
    5.4157   -6.4476    0.0000 C   0  0
    1.5077   -7.1012    0.0000 C   0  0  1  0  0  0
    0.5395   -8.2469    0.0000 O   0  0
    0.9995   -5.6899    0.0000 C   0  0  2  0  0  0
   -0.4768   -5.4243    0.0000 C   0  0
    1.9677   -4.5442    0.0000 O   0  0
    5.2000   -1.5000    0.0000 C   0  0  2  0  0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0  1  0  0  0
    6.4969   -3.7508    0.0000 O   0  0
    7.7946   -4.5047    0.0000 C   0  0  2  0  0  0
    9.0943   -3.7556    0.0000 O   0  0
   10.3928   -4.5065    0.0000 C   0  0  2  0  0  0
   11.6923   -3.7573    0.0000 C   0  0
   10.3918   -6.0065    0.0000 C   0  0
    9.0923   -6.7556    0.0000 C   0  0  1  0  0  0
    7.7937   -6.0048    0.0000 C   0  0  1  0  0  0
    6.4942   -6.7539    0.0000 O   0  0
    9.0882   -8.2564    0.0000 N   0  0
    7.7876   -9.0037    0.0000 C   0  0
   10.3855   -9.0096    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0  1  0  0  0
    9.0804   -0.7186    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0
    2.6000   -1.5000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0  1  0  0  0
   -0.0164    1.4691    0.0000 C   0  0
    2.6163    1.4692    0.0000 O   0  0
    7.7633   -2.9800    0.0000 O   0  0
    6.4645   -3.7303    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 11  1  0
  9 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  1  1
 31 34  1  6
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  1
 46 48  1  0
 48  3  1  0
 48 49  1  6
 48 50  1  0
 37 51  1  0
 51 52  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22903

> <plate>
PLATE 005

> <well>
B6

> <supplier_cmpd_name>
Clarithromycin

> <ctcr_id>
6484

> <supplier_cmpd_id>
T1434

> <smiles>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC

> <pd_targets>
{KCNH2,CYP3A4,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,MAPK1,SLCO1B1,ABCB1,SLCO1B3,RPLJ}

> <pathway_gtopdb>
{"Ion channel",Enzyme,Transporter,"Voltage-gated ion channel","Cytochrome P450","Ligand-gated ion channel",Kinase,"Electrochemical transporter","Primary active transporter","Potassium channels","Cytoc
hrome P450 family 3","GABA-A receptor","Protein Kinase","SLC superfamily of solute carriers","ATP-binding cassette","Voltage-gated potassium channel","Cytochrome P450 family 3A","CMGC protein kinase g
roup","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Transporters,"Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Potassium cha
nnels","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLCO family of organic anion transporting polypeptides","ABCB subfamily","Voltage-gated potassium channels","Mitogen-activated pro
tein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Immune System","Cardiac conduction","Metabolism of lipids","Innate Immune System","Abacavir transport and metabolism","Phase 3 - rapid repolarisation","Biosynthesis o
f specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Metabolism of steroids","Abacavir transmembrane transport","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) C
ascade","Bile acid and bile salt metabolism","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Recycling of bile acids and salts","Biosynthesis of maresin-like SPMs","MAP kinase
 activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{clarithromycin,81103-11-9,81103119,Biaxin,6-O-Methylerythromycin,6OMethylerythromycin,Klaricid,"6-O-Methylerythromycin a","6OMethylerythromycin a",Clarithromycine,Clathromycin,Abbott-56268,Abbott5626
8,"Erythromycin, 6-O-methyl-","Erythromycin, 6Omethyl",A-56268,A56268,Macladin,Clarith,Klacid,Kofron,Veclam,Clarithromycinum,Naxy,TE-031,TE031,Bi,T1434,SAM001246748,1504231,Prestw-1378,Clarithromycin,
CPD000466382,CLARITHROMYCIN}

> <pdid>
PD001219

> <targets>
{Antibiotic,Autophagy,Bacterial,Cytochrome P450}

> <classes>
{antibacterial,Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{84029}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
   -1.2144  -10.6204    0.0000 C   0  0
   -0.2327   -9.4862    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -2.1965   -7.7844    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -1.1616   -2.6175    0.0000 O   0  0
   -2.1799   -3.7201    0.0000 C   0  0
   -1.7340   -5.1523    0.0000 O   0  0
   -3.6441   -3.3904    0.0000 C   0  0
   -4.6618   -4.4923    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  0
 28 30  1  0
 30 19  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35  9  1  0
 35 18  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22904

> <plate>
PLATE 005

> <well>
B7

> <supplier_cmpd_name>
Betamethasone dipropionate

> <ctcr_id>
4703

> <supplier_cmpd_id>
T1559

> <smiles>
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C

> <pd_targets>
{CYP3A4,FTL,AMPC,ADGRG3,TIM23,NR3C1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Cytochrome P450",Protease,Hydrolase,"Family B G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 3","Cyst
eine protease","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3A","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 3 group C member 1","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP3 family","Adhesion Class GPCRs","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Immune System","Gene expression (Transcription)","Metabolism of lipids","Membrane Trafficking","Innate Immune System","RNA Polymerase II Transcription","Biosy
nthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Neutrophil degranulation","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Golgi Associa
ted Vesicle Biogenesis","FOXO-mediated transcription","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Biosynthesis of maresin-like SPMs","N
euronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor act
ivation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"BETAMETHASONE DIPROPIONATE",5593-20-4,5593204,"PUMICE STONE",CHEMBL1449610,STL451053,AKOS037482518,MCULE-9093329990,MCULE9093329990,AS-13826,AS13826,FT-0603675,FT0603675,FT-0666302,FT0666302,J10388,
S1688,"Betamethasone Dipropionate"}

> <pdid>
PD001048

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{546807}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    1.1700    0.0900    0.0000 C   0  0
    0.0400   -1.0200    0.0000 C   0  0
   -1.0400   -0.3900    0.0000 C   0  0
   -2.1100   -0.8400    0.0000 C   0  0
   -1.3200    0.0900    0.0000 C   0  0
    0.0000   -0.6200    0.0000 C   0  0
   -1.3200    1.5200    0.0000 C   0  0
    0.0000    2.2400    0.0000 C   0  0
    1.1700    1.5200    0.0000 C   0  0
   -1.0400    1.1000    0.0000 C   0  0
   -2.7075    0.6600    0.0000 N   0  0
   -1.3177   -1.8641    0.0000 C   0  0
    2.4768   -0.6464    0.0000 C   0  0
    4.9300    0.2350    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  8 10  1  0
 10  3  1  0
  5 11  1  0
  3 12  1  0
  1 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22905

> <plate>
PLATE 005

> <well>
B8

> <supplier_cmpd_name>
Memantine hydrochloride

> <ctcr_id>
11093

> <supplier_cmpd_id>
T1443

> <smiles>
C12(CC3(CC(C1)(CC(C2)C3)N)C)C.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{"MEMANTINE HYDROCHLORIDE",41100-52-1,41100521,"Memantine HCL","3,5-Dimethyl-1-adamantanamine hydrochloride","3,5Dimethyl1adamantanamine hydrochloride","3,5-dimethyladamantan-1-amine hydrochloride","3
,5dimethyladamantan1amine hydrochloride",Namenda,Akatinol,Axura,"Namenda XR",memantine.HCl,"Memantine (hydrochloride)",1-Ami,1Ami,T1443,"Memantine hydrochloride"}

> <pdid>
PD009581

> <targets>
{AMPA,"NMDA receptor","Kainate receptor"}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{181458}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 S   0  0
    1.2810    2.2196    0.0000 O   0  0
   -0.0353    4.4996    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 12 14  2  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
 16 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22906

> <plate>
PLATE 005

> <well>
B9

> <supplier_cmpd_name>
Hydrochlorothiazide

> <ctcr_id>
3072

> <supplier_cmpd_id>
T1449

> <smiles>
N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl

> <pd_targets>
{CA14,CA4,CA13,CA7,CA5A,CA2,CA1,THRB,LMNA,CA12,1272966,CA9,CA5B,CA6,PMP22,APEX1,SLC12A3,KCNMA1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel",Lyase,"Nuclear receptor","Electrochemical transporter","Voltage-gated ion channel","Nuclear horm
one receptor subfamily 1","SLC superfamily of solute carriers","Potassium channels","Nuclear hormone receptor subfamily 1 group A","SLC12 family of cation-coupled chloride transporters","Calcium-activ
ated potassium channel","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Carbonic anhydrases","Nuclear hormone receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","1A. Thyroid hormone receptors","SLC1
2 family of cation-coupled chloride transporters","Potassium channels","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Metabolism of proteins","Cell Cycle","Cellular responses to external stimuli","Developmental Biology","DNA Repair",Disease,Hemostasis,"Rever
sible hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Post-translational protein modification",Mitotic,"Cellular responses to stress","Nervous sys
tem development","Base Excision Repair","Disorders of transmembrane transporters","Platelet homeostasis","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins",SUMOylatio
n,"M Phase","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","SLC transporter disorders","Nitric oxide stimulates
 guanylate cyclase","Interleukin-12 family signaling","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Resoluti
on of AP sites via the multiple-nucleotide patch replacement pathway","Defective SLC12A3 causes Gitelman syndrome (GS)","cGMP effects","Interleukin-12 signaling","SUMOylation of intracellular receptor
s","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Initiati
on of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CA1,CA12,CA2,CA4,CA9,KCNMA1,SLC12A3}

> <broad_moa>
{"thiazide diuretic"}

> <synonyms>
{hydrochlorothiazide,58-93-5,58935,HCTZ,Esidrix,Hypothiazide,Oretic,Dichlotiazid,Hidrotiazida,Hydrochlorothiazid,Hydrochlorthiazide,Hydrodiuretic,Hydrosaluric,Servithiazid,Aquarills,Aquarius,Dichlotri
de,Diclotride,Disalunil,Hypothiazid,Idrotiazide,M,T1449,SAM002554901,1500335,Prestw-9,Hydrochlorothiazide,CPD000035778,HYDROCHLOROTHIAZIDE}

> <pdid>
PD002304

> <targets>
{Potassium Channel,TGF-beta/Smad}

> <classes>
{diuretic,Membrane Transporter/Ion Channel,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{3639}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 15  0  0  0  0            999 V2000
   11.4855   -3.3824    0.0000 H   0  3
    8.9855   -3.3824    0.0000 Cl  0  5
    6.4848   -8.2644    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 N   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22907

> <plate>
PLATE 005

> <well>
B10

> <supplier_cmpd_name>
Phenformin hydrochloride

> <ctcr_id>
4077

> <supplier_cmpd_id>
T1453

> <smiles>
[H+].[Cl-].NC(N)=NC(N)=NCCc1ccccc1

> <pd_targets>
{TSHR,CYP2D26,HIF1A,CYP2D6,LMNA,MAPT,SLC22A1,SLC22A2,PRKAA1,KCNJ8}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Other nuclear protein","Other cytosolic protein",Transporter,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Electrochemical 
transporter",Kinase,"Voltage-gated ion channel","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Protein Kinase","Potassium channels","Glycohormone r
eceptor","Cytochrome P450 family 2D","SLC22 family of organic cation and anion transporters","CAMK protein kinase group","Inwardly rectifying potassium channel","Cytochrome P450 2D2","Cytochrome P450 
2D6","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Glycoprotein ho
rmone receptors","CYP2 family: drug metabolising subset","SLC22 family of organic cation and anion transporters","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","Organic cati
on transporters (OCT)","CAMK-like (CAMKL) family","Inwardly rectifying potassium channels","AMPK subfamily"}

> <pathway_reactome>
{Disease,"Cellular responses to external stimuli",Metabolism,"Cell Cycle","Neuronal System","Transport of small molecules","Gene expression (Transcription)","Infectious disease","Cellular responses to
 stress","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","SLC-mediated transmembrane transport","RNA Polymerase II Transcription","Potassium Channels","Leishmania infection","C
ellular response to hypoxia","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Transport of bile salts and organic acids","metal i
ons and amine compounds","Generic Transcription Pathway","Inwardly rectifying K+ channels","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor
 Alpha","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Organic cation/anion/zwitterion transport","Transcriptio
nal Regulation by TP53","ATP sensitive Potassium channels","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase","Post NMDA receptor activation events","O
rganic cation transport","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of
 NMDARs","Regulation of TP53 Activity through Phosphorylation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS026750110,"PHENFORMIN HYDROCHLORIDE",834-28-6,834286,"Phenformin HCl","Phenethylbiguanide hydrochloride",Meltrol,Dipar,Meltrol-50,Meltrol50,"1-Phenethylbiguanide hydrochloride","1Phenethylbiguani
de hydrochloride","Phenformin (hydrochloride)","USAF VI-6","USAF VI6","Imidodicarbonimidic di",S2542,1505983,Prestw-179,"Phenformin hydrochloride"}

> <pdid>
PD009649

> <targets>
{AMPK}

> <classes>
{antidiabetic}

> <pubchem_cids>
{657277,13266}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    3.8869   -8.2595    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7816  -12.0187    0.0000 C   0  0
    9.0806  -12.7688    0.0000 C   0  0
   10.3797  -12.0188    0.0000 C   0  0
   10.3797  -10.5188    0.0000 C   0  0
    9.0807   -9.7688    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22908

> <plate>
PLATE 005

> <well>
B11

> <supplier_cmpd_name>
Nialamide

> <ctcr_id>
2967

> <supplier_cmpd_id>
T1455

> <smiles>
O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2

> <pd_targets>
{CYP2C9,CYP1A2,NFO,NFKB1,CYP2D6,KDM4E,TGR,CYP3A4,LMNA,CYP2C19,TSHR,ALDH1A1,MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Other nuclear protein","Membrane receptor","Cytochrome P450",Hydrolase,Eraser,Protease,"Family A G protein-coupled receptor",Oxidoreductase,"C
ytochrome P450 family 2","Cytochrome P450 family 1","Lysine demethylase","Cytochrome P450 family 3","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 
family 1A","Cytochrome P450 family 2D","Jumonji domain-containing","Cytochrome P450 family 3A","Cysteine protease CA clan","Glycohormone receptor","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochro
me P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","1.14.11.- Histone demethylases","CYP3 family","G
lycoprotein hormone receptors"}

> <pathway_reactome>
{Metabolism,"Immune System","Cell Cycle",Disease,"Biological oxidations","Cytokine Signaling in Immune system","Metabolism of lipids",Mitotic,"Infectious disease","Phase I - Functionalization of compo
unds","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Leishmania infection","Cytochrome P450 - arranged by substrate type","Interleukin-1 family sign
aling","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Ethanol oxidation",Xenobiotics,"Interleukin-1 signaling","Biosynthesis of maresins
","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent
 MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{COMT,MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{Nialamide,Nialamid,Niamidal,Niamid,51-12-7,51127,Niaquitil,Niazin,Psicodisten,Novazid,Nuredal,Nyazin,Surgex,Mygal,BEIH,Delmoneurina,Isalizina,Espril,Delmoneurinaesprilisalizina,N-(2-(Benzylcarbamyl)e
thylamino)isonicotinamide,N(2(Benzylcarbamyl)ethylamino)isonicotinamide,2-(2-(Benzylcarbamyl)ethy,2(2(Benzylcarbamyl)ethy,T1455,SAM001246861,1505986,Prestw-1099,CPD000059131,NIALAMIDE}

> <pdid>
PD000240

> <targets>
{}

> <classes>
{"MAO inhibitor"}

> <pubchem_cids>
{4472}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.2534    2.1858    0.0000 O   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -9.4423    1.7421    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -6.3629   -0.7616    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22909

> <plate>
PLATE 005

> <well>
C2

> <supplier_cmpd_name>
Deferasirox

> <ctcr_id>
5516

> <supplier_cmpd_id>
T1457

> <smiles>
OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O

> <pd_targets>
{SCN5A,ABCC4,ABCB11,KCND3}

> <pathway_gtopdb>
{"Ion channel",Transporter,"Voltage-gated ion channel","Primary active transporter","Voltage-gated sodium channel","ATP-binding cassette","Potassium channels","ABCC subfamily","ABCB subfamily","Voltag
e-gated potassium channel"}

> <pathway_chembl>
{"Ion channels",Transporters,"Voltage-gated ion channels","ATP-binding cassette transporter family","Voltage-gated sodium channels","ABCC subfamily","ABCB subfamily","Potassium channels","Voltage-gate
d potassium channels"}

> <pathway_reactome>
{"Developmental Biology",Hemostasis,Metabolism,"Muscle contraction","Nervous system development","Platelet activation","signaling and aggregation","Metabolism of lipids","Cardiac conduction","Axon gui
dance","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Phase 1 - inactivation of fast Na+ channels","L1CAM interactions","Platelet degranulation","Bile acid and bile salt meta
bolism","Interaction between L1 and Ankyrins","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{201530-41-8,Exjade,"ICL 670",ICL670A,"ICL 670A",ICL-670A,ICL-670,ICL670,Deferasiroxum,"Deferasiroxum (INN-Latin)","4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid",UNII-V8G4MOF2V9,CGP-
72670,"Deferasirox (Exjade)",CHEBI:49005,"4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid","Benzoic acid, 4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)-",V8G4MOF2V9,"4-(3,5-Bis(2-h
ydroxyphenyl)-1,2,4-triazol-1-yl)benzoic acid",C21H15N3O4,NCGC00181754-01,DSSTox_CID_28522,DSSTox_RID_82794,DSSTox_GSID_48596,1044764-54-6,Jadenu,SMR002544689,CAS-201530-41-8,"Deferasirox (USAN:INN:JA
N)","Jadenu Sprinkle","HSDB 7844","Exjade (TN)","Jadenu (TN)",PubChem20503,"Deferasirox, ICL670",SCHEMBL61756,SCHEMBL62042,MLS003915634,MLS006010080,"Deferasirox (JAN/USAN/INN)",CHEMBL550348,SCHEMBL10
71867,DTXSID1048596,"4-(3,5-bis(2-hydroxyphenyl)",HMS3655A04,BCP05341,EX-A4091,ZINC1481815,Tox21_112926,BDBM50088376,MFCD09751362,MFCD09951804,s1712,ZINC14880008,AKOS015855839,AKOS015902587,AKOS025312
553,Tox21_112926_1,ZINC100022643,ZINC100504305,ZINC100504309,AC-8972,BCP9000594,CCG-268337,CS-0901,DB01609,KE-0220,SB18926,NCGC00263572-01,AK544293,HY-17359,"Deferasirox 100 microg/mL in Acetonitrile"
,AB0020007,AB0073018,FT-0601564,FT-0665569,SW219752-1,V0697,D03669,W-5422,AB01565800_02,530D418,A814288,SR-01000931971,J-013060,Q5251502,SR-01000931971-2,F0001-2380,"4-(3,5-Bis(2-hydroxyphenyl)-(1,2,4
)triazol-1-yl)benzoic acid",T1457,S1712,Deferasirox}

> <pdid>
PD000116

> <targets>
{Others,Bacterial,Ferroptosis}

> <classes>
{Others,Anti-infection,Apoptosis}

> <pubchem_cids>
{214348}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 14  0  0  1  0            999 V2000
    3.7332   -0.7121    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0  2  0  0  0
    4.0102   -3.2959    0.0000 C   0  0
    5.5018   -3.1369    0.0000 S   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -3.1202   -2.0921    0.0000 O   0  0
   -1.0160   -3.6157    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  6
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22910

> <plate>
PLATE 005

> <well>
C3

> <supplier_cmpd_name>
Captopril

> <ctcr_id>
6792

> <supplier_cmpd_id>
T1462

> <smiles>
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O

> <pd_targets>
{ACE,F2,KDM4E,PMP22,THPO,PTGS1,LTA4H,MAPT,TGR,ALOX15,BLAIMP-1,PTGS2,DAPE,HSD17B10,REN,FFP,BLA2,BLAVIM-2,LMNA,ACE2,BLANDM-1,MMP2,MMP9}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Other cytosolic protein","Other nuclear protein",Protease,Eraser,Oxidoreductase,Hydrolase,Transferase,"Metallo protease","Serine protease","Lysin
e demethylase","Aspartic protease","Metallo protease MAE clan","Serine protease PA clan","Jumonji domain-containing","Aspartic protease AA clan","Metallo protease MAM clan","Metallo protease M2 family
","Serine protease S1A subfamily","Metallo protease M1 family","Aspartic protease A1A subfamily","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Chromatin modifying enzymes","Eicosanoid turnover","MA: Metallo (M) Peptidases","PA: Serine (S) Peptidases","1.14.11.- Histone demethylases",Cyclooxygenase,Lipox
ygenases,"AA: Aspartic (A) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)","S1: Chymotrypsin","M1: Aminopeptidase N","A1: Pepsin","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Developmental Biology",Hemostasis,Metabolism,"Neuronal System","Cell Cycle","Peptide hormone metabolism","Diseases of hemostasis","Nervous system development","Plate
let activation","signaling and aggregation","Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of Angiotensinogen to Angiote
nsins","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","Fatty ac
id metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","M Phase","Axon guid
ance","Defective factor VIII causes hemophilia A","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived S
PMs","Mitotic Metaphase and Anaphase","EPH-Ephrin signaling","Defective F8 cleavage by thrombin","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of aspirin-triggered D-series re
solvins","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","EPH-ephrin mediated repulsion of cells","Activation of AMPK downstream of NMDARs","Biosynthesis of DPA
n-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACE,LTA4H,MMP2,MMP9}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{62571-86-2,62571862,Capoten,L-Captopril,LCaptopril,Lopirin,Captopryl,Cesplon,Captolane,Tensoprel,Acepress,Captoril,Dilabar,Garranil,Hypertil,Tenosbon,Alopresin,Acepril,Lopril,Captoprilum,Acediur,Acep
lus,(2S)-1-((2S)-2-methyl-3-sulfanylpropanoyl)pyrrol,(2S)1((2S)2methyl3sulfanylpropanoyl)pyrrol,T1462,SAM002564201,1500682,Prestw-19,Captopril,CPD000059061,CAPTOPRIL}

> <pdid>
PD001635

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{44093}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5917   -6.0086    0.0000 C   0  0
    2.5912   -7.5086    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -3.8976   -0.7554    0.0000 O   0  5
   -2.5951   -3.0031    0.0000 O   0  0
    1.2941   -3.7521    0.0000 C   0  0
   -0.0063   -4.4998    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  8 21  1  0
 21 22  3  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22911

> <plate>
PLATE 005

> <well>
C4

> <supplier_cmpd_name>
Entacapone

> <ctcr_id>
3223

> <supplier_cmpd_id>
T2216

> <smiles>
CCN(CC)C(=O)/C(=C/c1cc(O)c(O)c(c1)[N+]([O-])=O)C#N

> <pd_targets>
{COMT,FFP,LSS,LMNA,FTO,KMT2A,MEN1,ABCC3,ABCC4,GPR35,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Transporter,"Membrane receptor",Transferase,Isomerase,Oxidoreductase,Reader,"Primary active transporter","Family A G protein-coupled receptor",Br
omodomain,"ATP-binding cassette","Small molecule receptor (family A GPCR)","ABCC subfamily","Carboxylic acid receptor","ABCB subfamily","Kynurenic acid receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Catecholamine turnover","Lanosterol biosynthesis pathway","Chromatin modifying enzymes","ATP-binding cassette transporter family","G protein-coupled receptors","2.1.1.
43 Histone methyltransferases (HMTs)","ABCC subfamily","Orphan and other 7TM receptors","ABCB subfamily","Class A Orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle","DNA Repair","Gene expression (Transcription)",Hemostasis,"Signal Transduction","Transmission across Chemical Synapses","Metabolism of lipids",Mitotic,"DNA D
amage Reversal","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation","Signaling by GPCR","Neurotransmitter clearance","Metabolism of steroids","M Phase","Reversal of alk
ylation damage by DNA dioxygenases","Generic Transcription Pathway","Response to elevated platelet cytosolic Ca2+","GPCR ligand binding","Dopamine clearance from the synaptic cleft","Regulation of cho
lesterol biosynthesis by SREBP (SREBF)","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Bile acid and bile salt metabolism","Platelet degranulation","Class A/1 (Rhodopsin-like 
receptors)","Enzymatic degradation of dopamine by COMT","Activation of gene expression by SREBF (SREBP)","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platele
t function","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Init
iation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{COMT}

> <broad_moa>
{"catechol O methyltransferase inhibitor"}

> <synonyms>
{RESTW140,ENTACAPONE,130929-57-6,130929576,Comtan,Comtess,Entacaponum,OR-611,OR611,Entacapona,"(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylacrylamide","(E)2cyano3(3,4dihydroxy5nitrophenyl)N
,Ndiethylacrylamide","(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide","(E)alphaCyanoN,Ndiethyl3,4dihydroxy5nitrocinnamamide",2-Cyano-N,2CyanoN,N-diethyl-3-(3,Ndiethyl3(3,4-dihydroxy-5-ni
tr,4dihydroxy5nitr,T2216,Prestw-1403,Entacapone}

> <pdid>
PD009994

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281081}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6608   -1.8315    0.0000 O   0  0
   -5.1253   -4.3743    0.0000 O   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.0602   -6.1110    0.0000 C   0  0
   -6.0582   -7.2273    0.0000 O   0  0
   -8.5278   -6.4211    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 O   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5955    3.5619    0.0000 C   0  0
   -9.0637    3.8689    0.0000 Cl  0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19  6  1  0
 19 20  2  0
 20  3  1  0
  7 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22912

> <plate>
PLATE 005

> <well>
C5

> <supplier_cmpd_name>
Acemetacin

> <ctcr_id>
6629

> <supplier_cmpd_id>
T1467

> <smiles>
COc1ccc2n(c(C)c(CC(=O)OCC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3

> <pd_targets>
{PKM,FFP,GLO1,HIF1A,ALD,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transferase,Lyase,Protease,Oxidoreductase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Metabolism of carbohydrates","The citric acid (TCA) cycle and respiratory electron transport","Cellular responses to stress","Metabolism of lipids
","Glucose metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Cellular response to hypoxia","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",Glycolysis,"
Pyruvate metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Synthesis of Prostaglandins (PG) and T
hromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW29,acemetacin,53164-05-9,53164059,Rantudil,Emflex,Acemetacinum,Acemix,Acemetacina,Acemetacine,"TVX 1322","indomethacin carboxymethyl ester","TVX 3322",K-708,K708,UNII-5V141XK28X,UNII5V141XK28X,"
K 708","indometacin glycolic ester","indomethacin glycolic ester","indometacin car",T1467,1500666,Prestw-296,Acemetacin,ACEMETACIN}

> <pdid>
PD001649

> <targets>
{COX}

> <classes>
{antiinflammatory,Immunology/Inflammation}

> <pubchem_cids>
{1981}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 28  0  0  1  0            999 V2000
    2.5415    3.4323    0.0000 C   0  0
    2.3900    1.9400    0.0000 C   0  0  2  0  0  0
    1.0300    2.6800    0.0000 C   0  0
   -0.2800    1.9100    0.0000 C   0  0
   -0.2800    0.3200    0.0000 C   0  0  1  0  0  0
    1.0700   -0.4400    0.0000 C   0  0  1  0  0  0
    1.0700   -1.9900    0.0000 C   0  0
   -0.2400   -2.7600    0.0000 C   0  0
   -1.5700   -1.9900    0.0000 C   0  0  1  0  0  0
   -1.5700   -3.6700    0.0000 O   0  0
   -2.8700   -2.7600    0.0000 C   0  0  2  0  0  0
   -4.2300   -1.9900    0.0000 C   0  0
   -4.2300   -0.4400    0.0000 C   0  0
   -2.9200    0.3200    0.0000 C   0  0
   -1.5700   -0.4400    0.0000 C   0  0  2  0  0  0
   -1.5847    1.0599    0.0000 C   0  0
   -5.5256    0.3170    0.0000 C   0  0
   -6.8206    1.0740    0.0000 N   0  0
   -5.5259   -2.7455    0.0000 O   0  0
    2.3900    0.3400    0.0000 C   0  0  2  0  0  0
    3.8500   -0.1200    0.0000 C   0  0
    4.7500    1.0900    0.0000 C   0  0
    3.8000    2.3700    0.0000 C   0  0  2  0  0  0
    4.2692    3.7947    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 11 10  1  6
 11  9  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15  9  1  0
 15 16  1  1
 13 17  1  0
 17 18  3  0
 12 19  1  0
  6 20  1  0
 20  2  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23  2  1  0
 23 24  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22913

> <plate>
PLATE 005

> <well>
C6

> <supplier_cmpd_name>
Trilostane

> <ctcr_id>
7130

> <supplier_cmpd_id>
T1473

> <smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=C(C[C@]35C)C#N)O)[C@@H]1CC[C@@H]2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Trilostane,13647-35-3,13647353,Modrenal,Vetoryl,Modrastane,Trilostanum,Trilostano,Win-24540,Win24540,UNII-L0FPV48Q5R,UNIIL0FPV48Q5R,"WIN 24,540",CHEBI:32260,L0FPV48Q5R,MFCD00199295,DSSTox_CID_3706,DS
SToxCID3706,DSSTox-CID-3706,"DSSTox CID 3706","(4alpha,5alpha,17beta)-3,17-dihydroxy-4,5-epoxyandrost-2-ene-2-carbonitrile","(4alpha,5alpha,17beta)3,17dihydroxy4,5epoxyandrost2ene2carbonitrile",Andr,S
1404}

> <pdid>
PD001468

> <targets>
{Dehydrogenase}

> <classes>
{}

> <pubchem_cids>
{656583}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    1.0255   -3.6140    0.0000 N   0  0
    1.6332   -2.2426    0.0000 C   0  0
    3.1247   -2.0836    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6408    0.8580    0.0000 C   0  0  2  0  0  0
   -3.7580   -0.1251    0.0000 O   0  0
   -5.0368    0.6589    0.0000 C   0  0  2  0  0  0
   -6.4199    0.0830    0.0000 C   0  0
   -6.6139   -1.4044    0.0000 O   0  0
   -4.6863    2.1174    0.0000 C   0  0  1  0  0  0
   -5.6602    3.2582    0.0000 O   0  0
   -3.1909    2.2347    0.0000 C   0  0  1  0  0  0
   -2.3989    3.5086    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 10 13  1  0
 13 14  1  1
 13 15  1  0
 15  8  1  0
 15 16  1  1
  7 17  1  0
 17  4  2  0
 17 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22914

> <plate>
PLATE 005

> <well>
C7

> <supplier_cmpd_name>
AICAR (Acadesine)

> <ctcr_id>
7173

> <supplier_cmpd_id>
T1477

> <smiles>
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N

> <pd_targets>
{KDM4E,MAPT}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"AMPK activator"}

> <synonyms>
{ACADESINE,2627-69-2,2627692,AICAR,AICA-riboside,AICAriboside,Arasine,"AICA riboside",AIC-Riboside,AICRiboside,Acadesina,Acadesinum,"AICAR (Acadesine)",Protara,GP-1-110,GP1110,5-Amino-1-beta-D-ribofur
anosylimidazole-4-carboxamide,5Amino1betaDribofuranosylimidazole4carboxamide,UNII-53IEF47846,UNII53IEF47846,C9H14N4O5,5-Amino-1-beta-D-ribofuranosyl,5Amino1betaDribofuranosyl,S1802,Acadesine}

> <pdid>
PD000587

> <targets>
{AMPK}

> <classes>
{}

> <pubchem_cids>
{17513}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5231    4.9024    0.0000 Cl  0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 O   0  0
    3.9195   -5.8781    0.0000 N   0  0
    4.5250   -7.2514    0.0000 N   0  0
    3.6414   -8.4636    0.0000 C   0  0
    4.2492   -9.8349    0.0000 C   0  0
    5.7408   -9.9941    0.0000 C   0  0
    6.6244   -8.7820    0.0000 C   0  0
    6.0165   -7.4107    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
  5 14  1  0
 14  2  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22915

> <plate>
PLATE 005

> <well>
C8

> <supplier_cmpd_name>
Rimonabant hydrochloride

> <ctcr_id>
2590

> <supplier_cmpd_id>
T1519

> <smiles>
Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN4CCCCC4

> <pd_targets>
{GPR18,CNR1,CNR2,CYP1A2,LMNA,CYP2D6,CYP2C9,MAPT,CYP2C19,GPR55,NPSR1,CYP3A4,GSP1,KCNH2,FABP1,GSP2,ABCC4,ABCB11,ABCC1,ACHE}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Other cytosolic protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 
1","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytoch
rome P450 family 2C","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cannabinoid receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 2C19
","Lysophosphatidylinositol receptor","Neuropeptide receptor","Cytochrome P450 3A4","Ion channel","Auxiliary transport protein",Transporter,"Voltage-gated ion channel","Fatty acid binding protein fami
ly","Primary active transporter",Hydrolase,"Potassium channels","ATP-binding cassette","Voltage-gated potassium channel","ABCC subfamily","ABCB subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Orphan and other 7TM receptors","Cannabinoid receptors","CYP1 family","CYP2 family: drug metabolising subset","Neuropeptide S recept
or","CYP3 family","Class A Orphans","Ion channels","Other protein targets",Transporters,"Voltage-gated ion channels","Fatty acid-binding proteins","ATP-binding cassette transporter family","Acetylchol
ine turnover","Potassium channels","ABCC subfamily","ABCB subfamily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cell Cycle","Neuronal System",Disease,"Signaling by GPCR","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Metabolism of
 lipids","GPCR downstream signalling","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Biosynthesis of spe
cialized proresolving mediators (SPMs)","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic e
vents","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Mitotic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishman
ia parasite infection","Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Activation of AMPK downstrea
m of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Muscle contraction",Hemostasis,"Cardiac co
nduction","Platelet activation","signaling and aggregation","Phase 3 - rapid repolarisation","Regulation of lipid metabolism by PPARalpha","Response to elevated platelet cytosolic Ca2+","Metabolism of
 steroids","Fatty acid metabolism","Phospholipid metabolism","PPARA activates gene expression","Platelet degranulation","Bile acid and bile salt metabolism","Arachidonic acid metabolism","Glycerophosp
holipid biosynthesis","Synthesis of bile acids and bile salts","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Synthesis of PC","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"
}

> <broad_targets>
{CNR1,GPR55}

> <broad_moa>
{"cannabinoid receptor antagonist"}

> <synonyms>
{Rimonabant,168273-06-1,168273061,Acomplia,Zimulti,SR141716,"SR 141716",SR141716A,UNII-RML78EN3XE,UNIIRML78EN3XE,"A 281","Rimonabant free base","SR 141716A",SR-141716A,RML78EN3XE,CHEMBL111,"Rimonabant
 (SR141716)",SR-141716,Rimoslim,CHEBI:34967,NCGC00164572-01,NCGC0016457201,(3H)SR141716A,T1519L,T1915,T1519,S3021,AM251,"Rimonabant hydrochloride"}

> <pdid>
PD003150

> <targets>
{"Cannabinoid Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{104850}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 50 53  0  0  1  0            999 V2000
   11.7060   -0.7866    0.0000 C   0  0
   10.4033   -1.5302    0.0000 C   0  0
    9.1082   -0.7735    0.0000 C   0  0
   10.3950   -3.0311    0.0000 C   0  0  2  0  0  0
   11.6924   -3.7856    0.0000 N   0  0
   12.9950   -3.0401    0.0000 C   0  0
   13.0002   -1.5401    0.0000 O   0  0
   14.2924   -3.7946    0.0000 N   0  0
   14.2871   -5.2946    0.0000 C   0  0
   15.5949   -3.0491    0.0000 C   0  0
   16.8923   -3.8037    0.0000 C   0  0
   18.2469   -3.1897    0.0000 C   0  0
   19.2448   -4.3096    0.0000 S   0  0
   18.4880   -5.6048    0.0000 C   0  0
   17.0225   -5.2852    0.0000 N   0  0
   19.0874   -6.9779    0.0000 C   0  0
   18.1977   -8.1855    0.0000 C   0  0
   20.5781   -7.1451    0.0000 C   0  0
    9.0924   -3.7765    0.0000 C   0  0
    9.0872   -5.2765    0.0000 O   0  0
    7.7951   -3.0220    0.0000 N   0  0
    6.4925   -3.7675    0.0000 C   0  0  2  0  0  0
    5.1951   -3.0130    0.0000 C   0  0
    5.1989   -1.5121    0.0000 C   0  0  2  0  0  0
    6.5000   -0.7658    0.0000 O   0  0
    3.9015   -0.7576    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5017    0.0000 C   0  0
    1.3015   -0.7457    0.0000 C   0  0
   -0.0022   -1.4875    0.0000 C   0  0
   -1.2965   -0.7293    0.0000 C   0  0
   -1.2870    0.7707    0.0000 C   0  0
    0.0168    1.5125    0.0000 C   0  0
    1.3110    0.7543    0.0000 C   0  0
    3.9053    0.7432    0.0000 N   0  0
    5.2065    1.4911    0.0000 C   0  0
    6.5039    0.7383    0.0000 O   0  0
    5.2103    2.9920    0.0000 O   0  0
    6.5114    3.7399    0.0000 C   0  0
    6.5152    5.2407    0.0000 C   0  0
    7.7291    6.1000    0.0000 S   0  0
    7.2663    7.5268    0.0000 C   0  0
    5.7663    7.5275    0.0000 N   0  0
    5.3021    6.1011    0.0000 C   0  0
    6.4842   -5.2683    0.0000 C   0  0
    5.1807   -6.0123    0.0000 C   0  0
    5.1702   -7.5123    0.0000 C   0  0
    3.8660   -8.2533    0.0000 C   0  0
    2.5722   -7.4943    0.0000 C   0  0
    2.5826   -5.9943    0.0000 C   0  0
    3.8868   -5.2534    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 39  2  0
 22 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22916

> <plate>
PLATE 005

> <well>
C9

> <supplier_cmpd_name>
Ritonavir

> <ctcr_id>
4324

> <supplier_cmpd_id>
T1525

> <smiles>
CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4

> <pd_targets>
{FTL,NPSR1,CYP2D6,CYP3A4,ABCB1,CYP2C19,CYP3A5,POL,UGT1A1,PROTEASE,CYP2B6,MAPK1,ABCB11,ALDH1A1,KMT2A,MEN1,CYP2C9,MAPT,RORC,AVPR1A,SLCO1B3,SLCO1B1,SLC47A2,OPRK1,TACR2,OPRM1,SLC47A1,SLC22A1,ABCC3,ABCB1A,
NR1I2,TBXAS1,SLCO2B1,SLC22A2,ABCG2,ABCC4}

> <pathway_gtopdb>
{"Unclassified protein","Membrane receptor",Enzyme,Transporter,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Family A G protein-coupled receptor","Cytochrome P450","Primary 
active transporter",Protease,Transferase,Kinase,Oxidoreductase,Reader,"Nuclear receptor","Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 fa
mily 3","ATP-binding cassette","Cysteine protease","Aspartic protease","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","SLC superfamily of solute carriers","Cytochrome P450 family 
5","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 3A","ABCB subfamily","Cysteine protease CA clan","Cytochrome P450 family 2C","Aspartic protease AA clan"
,"Cysteine protease PAC clan","Cytochrome P450 family 2B","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","SLC21/SLCO family of organic anion transporting polypeptides","SLC
47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","ABCC subfamily","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family
 5A","ABCG subfamily","Neuropeptide receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","Cysteine protease C1A family","Cytochrome P450 2C19","Cytochrome P450 3A5","Aspartic protease A2A subfamily",
"Cysteine protease C3A subfamily","Cytochrome P450 2B6","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Vasopressin and oxytocin recept
or","Opioid receptor","Neurokinin receptor","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 5A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","UDP glucuronosyltransferases (UGT)","Kinases (EC 2.7.x.x)","Nuclear hormone r
eceptors","SLC superfamily of solute carriers","Neuropeptide S receptor","CYP2 family: drug metabolising subset","CYP3 family","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Ret
inoic acid-related orphans","Vasopressin and oxytocin receptors","SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","Opioid receptors
","Tachykinin receptors","SLC22 family of organic cation and anion transporters","ABCC subfamily","1I. Vitamin D receptor-like receptors",CYP5,"CYP7 and CYP8 families","ABCG subfamily","Mitogen-activa
ted protein kinases (MAP kinases)","Organic cation transporters (OCT)","ERK subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport",Disease,Metabolism,"Immune System","Neuronal System","Gene expression (Transcription)","Signal Transduction","Transport of small molecules","Metabolism of proteins",Hemos
tasis,"Membrane Trafficking","Infectious disease","Biological oxidations","Metabolism of lipids","Abacavir transport and metabolism","Diseases of metabolism","Innate Immune System","Transmission acros
s Chemical Synapses","RNA Polymerase II Transcription","Signaling by GPCR","SLC-mediated transmembrane transport","Post-translational protein modification","Platelet activation","signaling and aggrega
tion","trans-Golgi Network Vesicle Budding","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transp
ort","Metabolic disorders of biological oxidation enzymes","Toll-like Receptor Cascades","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcripti
on Pathway","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amine compounds","GPCR downstream signalling",SUMOylation,"Transport of vitamins",nucleosides,"and related
 molecules","Response to elevated platelet cytosolic Ca2+","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Biosynthesis 
of DHA-derived SPMs","Defective UGT1A1 causes hyperbilirubinemia","Toll Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Ethanol oxidation","Activation of NMDA receptors and posts
ynaptic events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Organic cation/anion/zwitterion tran
sport","SUMO E3 ligases SUMOylate target proteins","Transport of organic anions","Platelet degranulation","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Biosynthesis
 of maresins","MyD88 cascade initiated on plasma membrane","Synthesis of bile acids and bile salts","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Peptide
 ligand-binding receptors","Recycling of bile acids and salts","MECP2 regulates neuronal receptors and channels","Opioid Signalling","Organic cation transport","SUMOylation of intracellular receptors"
,Eicosanoids,"ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","MAP kinase activation","Synthesis of bile acids and bile salts via 7alpha
-hydroxycholesterol","Activation of AMPK downstream of NMDARs","Vasopressin-like receptors","Tachykinin receptors bind tachykinins","G-protein activation","MAPK targets/ Nuclear events mediated by MAP
 kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A2,CYP2B6,CYP2C19,CYP2C8,CYP2C9,CYP2D6,CYP2E1,CYP3A4,CYP3A5,CYP3A7}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{ritonavir,155213-67-5,155213675,Norvir,ABT-538,ABT538,"Abbott 84538",A-84538,A84538,ABBOTT-84538,ABBOTT84538,UNII-O3J8G9O825,UNIIO3J8G9O825,RTV,CHEBI:45409,O3J8G9O825,MFCD00927142,NSC693184,"Ritonavi
r, 98",NSC-693184,NCGC00159462-02,NCGC0015946202,NCGC00183130-01,NCGC0018313001,"Norvir Softgel",DSSTox_CID_28553,DSSToxCID28553,DSSTox-CID-28553,"DSSTox CID 28553",DSSTox_RID_82,DSSToxRID82,DSSTox-RI
D-82,"DSSTox RID 82",T1525,SAM001246783,Ritonavir,CPD000466395}

> <pdid>
PD001134

> <targets>
{Apoptosis,HIV,HIV Protease,SARS-CoV}

> <classes>
{Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{392622}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    4.8001  -11.0647    0.0000 C   0  0
    3.9209   -9.8493    0.0000 C   0  0
    2.4288  -10.0030    0.0000 C   0  0
    1.5496   -8.7877    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    3.6547   -7.2649    0.0000 C   0  0
    4.5339   -8.4803    0.0000 C   0  0
    1.2830   -6.2026    0.0000 S   0  0
   -0.2091   -6.3568    0.0000 O   0  0
    0.4032   -4.9877    0.0000 O   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 15  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22917

> <plate>
PLATE 005

> <well>
C10

> <supplier_cmpd_name>
Gliclazide

> <ctcr_id>
2342

> <supplier_cmpd_id>
T1527

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CC3CCCC3C2

> <pd_targets>
{ALDH1A1,FFP,ALD,LMNA,ABCC8,VEGFA}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,"Secreted protein",Oxidoreductase,Transferase,"Primary active transporter","ATP-binding cassette","ABCC subfamily"}

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

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Gene expression (Transcription)","Biological oxidations",Mitotic,"Disorders of transmembrane transporters","RNA Polymerase II Transcription","Phase I - Functionalizat
ion of compounds","M Phase","ABC transporter disorders","Generic Transcription Pathway","Ethanol oxidation","Mitotic Metaphase and Anaphase","Defective ABCC8 can cause hypo- and hyper-glycemias","Tran
scriptional regulation by the AP-2 (TFAP2) family of transcription factors","Mitotic Anaphase","TFAP2 (AP-2) family regulates transcription of growth factors and their receptors","Nuclear Envelope (NE
) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"ATP channel blocker","insulin secretagogue"}

> <synonyms>
{RESTW55,gliclazide,21187-98-4,21187984,Glimicron,1-(3-Azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea,1(3Azabicyclo(3.3.0)oct3yl)3(ptolylsulfonyl)urea,CHEBI:31654,1-(Hexahydrocyclopenta(c)pyrrol-2
(1H)-yl)-3-(p-tolylsulfonyl)urea,1(Hexahydrocyclopenta(c)pyrrol2(1H)yl)3(ptolylsulfonyl)urea,"Gliclazidum (INN-Latin)","Gliclazidum (INNLatin)","Gliclazida (INN-Spanish)","Gliclazida (INNSpanish)",MFC
D00409893,Gliclazida,S,T1527,1504145,Prestw-558,Gliclazide,GLICLAZIDE}

> <pdid>
PD001261

> <targets>
{Potassium Channel}

> <classes>
{adhesion inhibitor,antidiabetic,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{3475}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 47 46  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0  1  0  0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0  2  0  0  0
   -3.9056    5.2465    0.0000 N   0  0
   -2.6109    7.4996    0.0000 C   0  0  1  0  0  0
   -1.3132    8.2519    0.0000 O   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0  1  0  0  0
   -2.6180   10.5043    0.0000 C   0  0
   -2.6227   12.0043    0.0000 C   0  0
   -1.3163    9.7588    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -6.5134    9.7452    0.0000 O   0  0
   -5.2188   11.9983    0.0000 N   0  0
   -6.5196   12.7469    0.0000 C   0  0
   -6.5227   14.2477    0.0000 C   0  0
   -5.2222   13.5002    0.0000 C   0  0
   -5.2250   15.0000    0.0000 C   0  0
   -7.8235   14.9963    0.0000 C   0  0
   -9.1213   14.2440    0.0000 N   0  0
   -7.8266   16.4963    0.0000 O   0  0
   -2.6039    2.9994    0.0000 C   0  0
   -3.9032    3.7490    0.0000 C   0  0
   -2.6039    1.4994    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   12.8990    8.2488    0.0000 O   0  0
   12.8990    6.7488    0.0000 C   0  0
   11.5997    5.9993    0.0000 O   0  0
   14.1990    5.9988    0.0000 C   0  0
   15.4989    6.7488    0.0000 C   0  0
   16.7989    5.9988    0.0000 C   0  0
   16.7989    4.4988    0.0000 O   0  0
   18.0982    6.7484    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
  9 35  2  0
 35 36  1  0
 36 37  2  0
 37  7  1  0
 37 38  1  0
 38 39  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22918

> <plate>
PLATE 005

> <well>
C11

> <supplier_cmpd_name>
Aliskiren hemifumarate

> <ctcr_id>
4084

> <supplier_cmpd_id>
T1520

> <smiles>
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Aliskiren fumarate",173334-58-2,173334582,"173334-58-2 (hemifumarate)","173334582 (hemifumarate)",1196835-68-3,1196835683,MFCD27756642,173334-57-1,173334571,CHEMBL1667,MLS006010401,HMS3264I19,Pharma
kon1600-01505710,Pharmakon160001505710,NSC759185,AKOS025149418,CCG-213555,CCG213555,NE31131,NSC-759185,"Aliskiren hemifum",T1520,1505710,"Aliskiren hemifumarate","ALISKIREN HEMIFUMARATE"}

> <pdid>

> <targets>
{}

> <classes>
{"renin inhibitor"}

> <pubchem_cids>
{9939627}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 14  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12  4  1  0
 12 13  1  6
 13 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22919

> <plate>
PLATE 005

> <well>
D2

> <supplier_cmpd_name>
Miglitol

> <ctcr_id>
574

> <supplier_cmpd_id>
T1529

> <smiles>
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

> <pd_targets>
{GLB1,GAA,SI,LCT,MGAM,AGLA,GBA,AGL,GANAB,GANC,TDP1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Digestion and absorption",Metabolism,"DNA Repair","Post-translational protein modification","Diseases of metabolism",Digestion,"Metabolism of lipids","Metabolism of 
carbohydrates","Infectious disease","DNA Double-Strand Break Repair","Asparagine N-linked glycosylation","Diseases of carbohydrate metabolism","Digestion of dietary carbohydrate","Sphingolipid metabol
ism","Glycogen metabolism","SARS-CoV Infections","Nonhomologous End-Joining (NHEJ)","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","Glycogen storage diseases","Intestinal saccharidase deficiencies","Glycosphingolipid metabolism","Glycogen breakdown (glycogenolysis)","SARS-CoV-1 Infection","Synthesis of substrates in N-glycan
 biosythesis","Glycogen storage disease type II (GAA)","Translation of structural proteins","Sialic acid metabolism","Maturation of spike protein"}

> <broad_targets>
{GAA,GANAB,GANC,MGAM}

> <broad_moa>
{"glucosidase inhibitor"}

> <synonyms>
{DTXSID0023323,MIGLITOL,72432-03-2,72432032,Glyset,"(2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol","(2R,3R,4R,5S)1(2hydroxyethyl)2(hydroxymethyl)piperidine3,4,5triol",Bay-m-
1099,Baym1099,"Bay m 1099",UNII-0V5436JAQW,UNII0V5436JAQW,"Miglitol (Glyset)",Seibule,C8H17NO5,CHEMBL1561,0V5436JAQW,CHEBI:6935,Diastabol,1,5-dideo,5dideo,T1529,SAM001246745,Prestw-1169,Miglitol,CPD00
0466381}

> <pdid>
PD001201

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441314}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 49 50  0  0  1  0            999 V2000
   36.5060    1.2051    0.0000 Ca  0  2
    8.1094    0.0102    0.0000 C   0  0
    9.6094    0.0150    0.0000 O   0  0
    7.3541    1.3071    0.0000 C   0  0  2  0  0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.7248    1.2135    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    9.6034    2.6111    0.0000 C   0  0
   10.3534    3.9101    0.0000 C   0  0
   11.8534    3.9102    0.0000 C   0  0
   12.6035    2.6112    0.0000 C   0  0
   11.8536    1.3121    0.0000 C   0  0
   10.3536    1.3120    0.0000 C   0  0
    7.3640   -1.2914    0.0000 O   0  5
   34.0060    1.2051    0.0000 O   0  0
   24.5120    0.0102    0.0000 C   0  0
   26.0120    0.0150    0.0000 O   0  0
   23.7566    1.3071    0.0000 C   0  0  2  0  0  0
   22.2558    1.3040    0.0000 C   0  0
   21.5072    0.0031    0.0000 C   0  0
   22.2595   -1.2946    0.0000 O   0  0
   20.0090    0.0000    0.0000 N   0  0
   19.1273   -1.2135    0.0000 C   0  0
   17.7016   -0.7500    0.0000 C   0  0  2  0  0  0
   17.7016    0.7500    0.0000 C   0  0  2  0  0  0
   19.1273    1.2135    0.0000 C   0  0
   16.4025    1.5000    0.0000 C   0  0
   15.1035    0.7500    0.0000 C   0  0
   15.1035   -0.7500    0.0000 C   0  0
   16.4025   -1.5000    0.0000 C   0  0
   24.5051    2.6079    0.0000 C   0  0
   26.0059    2.6111    0.0000 C   0  0
   26.7560    3.9101    0.0000 C   0  0
   28.2560    3.9102    0.0000 C   0  0
   29.0060    2.6112    0.0000 C   0  0
   28.2561    1.3121    0.0000 C   0  0
   26.7561    1.3120    0.0000 C   0  0
   23.7665   -1.2914    0.0000 O   0  5
   31.5060    1.2051    0.0000 O   0  0
  2  3  2  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  1
 12  8  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  2 24  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  1
 36 32  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 34  1  0
 28 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 26 48  1  0
M  CHG  3   1   2  24  -1  48  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22920

> <plate>
PLATE 005

> <well>
D3

> <supplier_cmpd_name>
Mitiglinide calcium

> <ctcr_id>
11100

> <supplier_cmpd_id>
T1530

> <smiles>
[Ca+2].C(=O)([C@H](CC(=O)N1C[C@@H]2[C@H](C1)CCCC2)Cc1ccccc1)[O-].O.C(=O)([C@H](CC(=O)N1C[C@@H]2[C@H](C1)CCCC2)Cc1ccccc1)[O-].O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mitiglinide calcium dihydrate","Mitiglinide calcium hydrate",Glufast,UNII-9651C21W3Z,UNII9651C21W3Z,9651C21W3Z,NCGC00167578-01,NCGC0016757801,207844-01-7,207844017,Kad-1229,Kad1229,Glinsuna,"Glufast
 (TN)",DSSTox_CID_26728,DSSToxCID26728,DSSTox-CID-26728,"DSSTox CID 26728",DSSTox_RID_81858,DSSToxRID81858,DSSTox-RID-81858,"DSSTox RID 81858",DSSTox_GSID_46728,DSSToxGSID46728,DSSTox-GSID-46728,"DSST
ox GSID 46728",CHEMBL1603301,DTXSID504,T1530,"Mitiglinide calcium"}

> <pdid>

> <targets>
{"Potassium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{6918235}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22921

> <plate>
PLATE 005

> <well>
D4

> <supplier_cmpd_name>
8-Methoxypsoralen

> <ctcr_id>
1812

> <supplier_cmpd_id>
T1548

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

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

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

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

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

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

> <broad_moa>
{"DNA synthesis inhibitor"}

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

> <pdid>
PD001860

> <targets>
{Cytochrome P450}

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

> <pubchem_cids>
{4114}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0184    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.8807   -5.9176    0.0000 O   0  0
    7.4102   -7.3427    0.0000 C   0  0
    8.4085   -8.4634    0.0000 C   0  0
    7.9380   -9.8886    0.0000 N   0  0
    8.9341  -11.0101    0.0000 C   0  0
    8.4610  -12.4335    0.0000 C   0  0
    6.9917  -12.7355    0.0000 C   0  0
    5.9956  -11.6141    0.0000 C   0  0
    6.4687  -10.1906    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4141   -3.9859    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17  8  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 23 33  1  0
 33 34  2  0
 34 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22922

> <plate>
PLATE 005

> <well>
D5

> <supplier_cmpd_name>
Raloxifene hydrochloride

> <ctcr_id>
4185

> <supplier_cmpd_id>
T1549

> <smiles>
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4

> <pd_targets>
{ESR1,MAPT,FFP,ALOX15,TP53,UBE2N,ESR2,LMNA,ALDH1A1,AMPC,NPSR1,FTL,HTT,LEF,BLM,NFO,NS1,HSD17B10,RORC,PMP22,GMNN,KMT2A,CYP3A4,HLA-A,MEN1,AOX1,PLD1,CYP2D6,ADRA1A,C5,CYP2C19,CYP2C9,NFKB1,HTR1B,GPER1,EBP,T
HPO,SIGMAR1,ERG2,TSHR,CHRM1,PLD2,ADRA1B,RECQL,NR1H4,HTR2B,ADRA2B,DRD3,TACR2,MTOR,SLC6A3,OPRD1,FYN,SLC6A4,NR1I2,ACHE,ADRA1D,OPRK1,OPRM1,HTR2C,ADRA2A,ADRA2C,HTR2A,SLC6A2,DRD2,HTR6,ADORA2A}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein",Enzyme,"Other nuclear protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Surface antigen","Secreted protein",Transporter,"Nuc
lear receptor",Transferase,Oxidoreductase,Aminoacyltransferase,Hydrolase,"Family A G protein-coupled receptor",Protease,Reader,"Cytochrome P450",Isomerase,Kinase,"Electrochemical transporter","Nuclear
 hormone receptor subfamily 3","Peptide receptor (family A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytochrome P450 family 3","Cytochrome P450 family 2","Small mol
ecule receptor (family A GPCR)","Cysteine protease","Protein Kinase","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group A","Short peptide receptor (family A GPCR)","Metal
lo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 2C","Cysteine protease CA clan
","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H","Atypical protein kinase group","SLC06 neurotransmitter transporter family","TK pr
otein kinase group","Nuclear hormone receptor subfamily 1 group I","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamil
y 3 group A member 2","Neuropeptide receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 2D6","Adrenergic receptor","C
ytochrome P450 2C19","Cytochrome P450 2C9","Cysteine protease C1A family","Serotonin receptor","Steroid-like ligand receptor","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group H mem
ber 4","Dopamine receptor","Neurokinin receptor","Atypical protein kinase PIKK family","Opioid receptor","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 1 group I member 2","A
denosine receptor","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","Glycerophosphol
ipid turnover","Sigma receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Catalytic receptors","Acetylcholine turnover","Steroid hormone receptors",Lipoxygenases,"Neuropeptide S re
ceptor","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","CYP3 family","Phosphatidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset",Adrenocept
ors,"5-Hydroxytryptamine receptors","G protein-coupled estrogen receptor","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","1H. Liver X receptor-like receptors","Dopamine recept
ors","Tachykinin receptors",Atypical,"SLC6 neurotransmitter transporter family","Opioid receptors","Receptor kinases","1I. Vitamin D receptor-like receptors","Adenosine receptors","3A. Estrogen recept
ors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","TK: Tyrosine kinase","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"Cell Cycle","Immune System","Signal Transduction",Disease,"Vesicle-mediated transport","DNA Repair","Developmental Biology",Hemostasis,
"Metabolism of proteins","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Cell Cycle Checkpoints","Innate Immune System","Intracellular signaling by se
cond messengers",Mitotic,"Biological oxidations","Infectious disease","Membrane Trafficking","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Nervous system development","
Adaptive Immune System","Metabolism of vitamins and cofactors","Signaling by GPCR","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Disorders of transmembrane t
ransporters","Post-translational protein modification","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving media
tors (SPMs)","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","PIP3 activates AKT signaling","M Phase","Phase I - Functionalization of compounds","Leishmania infection","trans-Golgi Network
 Vesicle Budding","Uptake and actions of bacterial toxins","Homology Directed Repair","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G
1 phase and G1/S transition","Class I MHC mediated antigen processing & presentation","Metabolism of water-soluble vitamins and cofactors","Phospholipid metabolism","GPCR ligand binding","Signaling by
 Interleukins","Metabolism of steroids","Platelet Aggregation (Plug Formation)","SARS-CoV Infections","SLC transporter disorders","HIV Infection","Neurotransmitter clearance",SUMOylation,"GPCR downstr
eam signalling","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Toll Like Re
ceptor 4 (TLR4) Cascade","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Ethanol oxidation","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenes
is","Transcriptional Regulation by MECP2","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","G
1/S Transition","Biosynthesis of DHA-derived SPMs","Antigen processing-Cross presentation","Vitamins B6 activation to pyridoxal phosphate","Glycerophospholipid biosynthesis","Cytochrome P450 - arrange
d by substrate type","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Cholesterol biosynthesis","Potential therapeutics for SARS","Bile acid and bile salt metabolism","Transcri
ptional Regulation by TP53","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Host Interactions of HIV factors","Serotonin clearance from the synaptic cleft","SUMO E3 ligases SUMOylat
e target proteins","G alpha (i) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","RUNX1 regulates estrogen receptor mediated transcription","Post NMDA receptor activation even
ts","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","MyD88-independent TLR4 cascade",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic Anaphase","Anti-inflammatory respons
e favouring Leishmania parasite infection","Regulation of MECP2 expression and activity","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Activation o
f the pre-replicative complex","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Biosynthesis of maresins","Endosomal/Vacuolar pathway","Synthesis of PA",Xenobio
tics,"Amine ligand-binding receptors","Peptide ligand-binding receptors","Interleukin-1 signaling","Cholesterol biosynthesis via desmosterol","Synthesis of bile acids and bile salts","Regulation of TP
53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","SUMOylation of intracellular receptors","Synthesis of PC","MECP2 regulates neuronal receptors and channels","Opioid Signal
ling","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear Envelope (NE) Reassembl
y","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","CYP2E1 reactions",Adrenoceptors,"MAP3K8 (TPL2)-dependent 
MAPK1/3 activation","Serotonin receptors","Muscarinic acetylcholine receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Dopamine receptors","Tachykinin receptors bind tachyk
inins","Regulation of TP53 Expression and Degradation","Nef and signal transduction","G-protein activation","Autodegradation of the E3 ubiquitin ligase COP1","IKK complex recruitment mediated by RIP1"
,"Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor antagonist","selective estrogen receptor modulator (SERM)"}

> <synonyms>
{raloxifene,84449-90-1,84449901,Keoxifene,Evista,"Raloxifenum (Latin)","Raloxifeno (Spanish)",Raloxifenum,Raloxifeno,"LY 139481",LY-139481,LY139481,UNII-YX9162EO3I,UNIIYX9162EO3I,Optruma,CHEMBL81,"Keo
xifene; LY 139481;",CHEBI:8772,YX9162EO3I,RAL,"Raloxifene (INN:BAN)",T1549,747974,"NSC 747974","Raloxifene hydrochloride",Raloxifene}

> <pdid>
PD004108

> <targets>
{}

> <classes>
{SERM}

> <pubchem_cids>
{5035}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 O   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22923

> <plate>
PLATE 005

> <well>
D6

> <supplier_cmpd_name>
Resveratrol

> <ctcr_id>
2636

> <supplier_cmpd_id>
T1558

> <smiles>
Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2

> <pd_targets>
{MAOB,APP,CYP1B1,RELA,DPP4,CYP19A1,CA2,CA4,KDM4E,STK33,TYR,POLB,MAL12,MAPT,RORC,ALDH1A1,HPGD,TP53,HTT,GFER,MAOA,NQO2,PTGS2,PTGS1,CA6,CA12,CA7,CA15,SIRT1,TTR,CA3,CA14,LMNA,RAB9A,SMN1,HIF1A,BLM,CYP3A4,H
SD17B10,KMT2A,MEN1,AKR1B1,ADRA1D,VACV_BRZ_SERRO2_026,PPO2,CA5B,CA13,AMPC,GAA,PRKCZ,NPC1,PAK1,PPARG,AHR,CA9,CA5A,CA1,PMP22,KDM1A,PYK,NFKB1,NFKB2,CYP1A1,PIK3CB,TRPA1,MTOR,PIK3CA,NOS2,SLC6A2,CYP2C19,ABCB
1,ODC1,CYP1A2,CYP2C9,ABL1,BCR,MYC,ESR1,TERT,NFE2L2,ALOX5,CBR1,AKT1,YARS1,CYP2D6,LEF,THPO,ALOX15,PKM,USP2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Secreted protein","Other nuclear protein",Transporter,"Ion channel",Oxidored
uctase,"Cytochrome P450",Protease,Lyase,Eraser,Kinase,Hydrolase,"Nuclear receptor",Reader,"Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Electrochemical transporter","P
rimary active transporter",Ligase,"Cytochrome P450 family 1","Serine protease","Cytochrome P450 family 19","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Histone deacety
lase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (family A GPCR)","Transient receptor potential channel","SLC superfamily of solute carrie
rs","Cytochrome P450 family 2","ATP-binding cassette","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 1B","Serine protease SC clan","Cytochrome P450 family 19A","Jumonji domain-containi
ng","CAMK protein kinase group","Nuclear hormone receptor subfamily 1 group F","HDAC class III","Tudor domain","Cytochrome P450 family 3A","Monoamine receptor","AGC protein kinase group","STE protein 
kinase group","Nuclear hormone receptor subfamily 1 group C","Lysine-specific demethylase","Cytochrome P450 family 1A","Atypical protein kinase group","SLC06 neurotransmitter transporter family","Cyto
chrome P450 family 2C","ABCB subfamily","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 1B1","Serine protease S9B subfamily","Cytochrome P450 19A1","CAMK protein kinase unique family",
"Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Adrenergic receptor","AGC protein kinase PKC family","STE protein kinase STE20 family","Nuclear hormone receptor subfamil
y 1 group C member 3","Cytochrome P450 1A1","Atypical protein kinase PIKK family","Cytochrome P450 2C19","Cytochrome P450 2C9","Atypical protein kinase BCR family","Nuclear hormone receptor subfamily 
3 group A member 1","AGC protein kinase AKT family","AGC protein kinase PKC iota subfamily","STE protein kinase PAKA subfamily","Atypical protein kinase FRAP subfamily","Metallo protease","Cysteine pr
otease","Cytochrome P450 family 2D","Metallo protease MAE clan","Cysteine protease CA clan","Cytochrome P450 2D6","Metallo protease M34 family","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Catecholamine turnover","Cytochrome P450","Peptidases and proteinases","Carbonic anhydrases","Chromatin modifying enzymes","Kina
ses (EC 2.7.x.x)","1.-.-.- Oxidoreductases","Nuclear hormone receptors","Eicosanoid turnover",Transthyretin,"G protein-coupled receptors","3.2.1.- Glycosidases","SLC superfamily of solute carriers","A
ryl hydrocarbon receptor","Voltage-gated ion channels","L-Arginine turnover","ATP-binding cassette transporter family","Carboxylases and decarboxylases","Transcription factors","CYP1 family","SC: Seri
ne (S) Peptidases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases","1F. Retinoic acid-related orphans","Prostaglandin
 synthases",Cyclooxygenase,"3.5.1.- Histone deacetylases (HDACs)","CYP3 family",Adrenoceptors,"AGC: Containing PKA",PKG,"PKC families","SLC65 NPC-type cholesterol transporters","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","1C. Peroxisome proliferator-activated receptors","Lipid modifying kinases","Transient Receptor Potential channels",Atypical,"Nitric oxide synthases","SLC
6 neurotransmitter transporter family","CYP2 family: drug metabolising subset","ABCB subfamily",Decarboxylases,"Steroid hormone receptors","Basic leucine zipper domain TFs",Lipoxygenases,"S9: Prolyl o
ligopeptidase","CAMK-unique family","Protein kinase C (PKC) family","STE20 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) famil
y","Monoamine transporter subfamily","3A. Estrogen receptors","Akt (Protein kinase B","PKB) family","Iota subfamily","PAKA subfamily","FRAP subfamily","2.7.1.40 Pyruvate kinases","CA: Cysteine (C) Pep
tidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of proteins","Transport of small molecules","DNA Repair","Neuronal System","Gene expression (Transcription)","Cell Cycle","Protein localization","Signal Transdu
ction","Metabolism of RNA","Cellular responses to external stimuli",Disease,"Developmental Biology","Biological oxidations","Innate Immune System","Peptide hormone metabolism","O2/CO2 exchange in eryt
hrocytes","Metabolism of amino acids and derivatives","Base Excision Repair","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of lipids","Cell Cycle Checkpoints","
Mitochondrial protein import","Reversible hydration of carbon dioxide","Signaling by GPCR",Mitotic,"Signaling by Rho GTPases","Metabolism of non-coding RNA","Cellular responses to stress","DNA Double-
Strand Break Repair","Diseases of metabolism","Signaling by Nuclear Receptors","Plasma lipoprotein assembly",remodeling,"and clearance","Nervous system development","Cytokine Signaling in Immune syste
m","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Ion channel transport","Diseases of signal transduction by growth factor receptors and second messengers","I
nfectious disease","Disorders of transmembrane transporters","Abacavir transport and metabolism","Chromosome Maintenance",Translation,"Phase I - Functionalization of compounds","Toll-like Receptor Cas
cades","Incretin synthesis",secretion,"and inactivation","Erythrocytes take up carbon dioxide and release oxygen","Melanin biosynthesis","Resolution of Abasic Sites (AP sites)","Neurotransmitter recep
tors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Fatty acid metabolism","GPCR downs
tream signalling","M Phase","Rho GTPase cycle","snRNP Assembly","Cellular response to hypoxia","Homology Directed Repair","Branched-chain amino acid catabolism","Metabolism of steroids","GPCR ligand b
inding","Diseases of carbohydrate metabolism","ESR-mediated signaling","Plasma lipoprotein clearance","Axon guidance","Signaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell my
elination","PIP3 activates AKT signaling","Signaling by Insulin receptor","Stimuli-sensing channels","Signaling by FGFR in disease","Infection with Mycobacterium tuberculosis","SLC transporter disorde
rs","Abacavir transmembrane transport","Metabolism of polyamines","Mitotic G1 phase and G1/S transition","Telomere Maintenance","tRNA Aminoacylation","Amine Oxidase reactions","Toll Like Receptor 5 (T
LR5) Cascade","Cytochrome P450 - arranged by substrate type",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Resolution of AP sites via the multiple-nucleotide patch replacement pathw
ay","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Tran
scriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","FOXO-mediated transcription","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","RHOBTB
 GTPase Cycle","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metabolism of steroid hormones"
,"Class A/1 (Rhodopsin-like receptors)","Glycogen storage diseases","Extra-nuclear estrogen signaling","LDL clearance","EPH-Ephrin signaling","Regulation of gene expression by Hypoxia-inducible Factor
","Interleukin-12 family signaling","PTEN Regulation","Insulin receptor signalling cascade","TRP channels","Transcriptional Regulation by TP53","Signaling by FGFR1 in disease","Response of Mtb to phag
ocytosis","Defective SLC6A2 causes orthostatic intolerance (OI)","Regulation of ornithine decarboxylase (ODC)","G0 and Early G1","Transcriptional regulation by RUNX1","Extension of Telomeres","Cytosol
ic tRNA aminoacylation","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MyD88 cascade initiated on plasma membrane","Endogenous sterols","PCNA-Dependent Long Patch Base Exc
ision Repair","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Regulation of MEC
P2 expression and activity","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Regulation of FOXO transcriptional activity by acetylation","Visual phototransductio
n","Mitotic Anaphase","RHOBTB3 ATPase cycle","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Pregnenolone biosynthesis","Amine ligand-binding receptors","Glycogen storage dise
ase type II (GAA)","Estrogen-stimulated signaling through PRKCZ","EPHB-mediated forward signaling","MECP2 regulates transcription factors","Interleukin-12 signaling","Regulation of PTEN gene transcrip
tion",Xenobiotics,"IRS-mediated signalling","Regulation of TP53 Activity","FGFR1 mutant receptor activation","Suppression of phagosomal maturation","Transcription of E2F targets under negative control
 by DREAM complex","RUNX1 regulates estrogen receptor mediated transcription","Telomere Extension By Telomerase","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of 
AMPK downstream of NMDARs","Stabilization of p53","The canonical retinoid cycle in rods (twilight vision)","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Biosynthesis
 of maresin-like SPMs",Adrenoceptors,"Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","PI3K Cascade","Regulation of TP53 Expression and Degradation","Signaling by c
ytosolic FGFR1 fusion mutants","Inhibition of nitric oxide production","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived 13-series r
esolvins","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degr
adation",Hemostasis,"Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Glucose metabolism
","Uptake and function of anthrax toxins",Glycolysis,"Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CSNK2A1,NQO2,PTGS1,PTGS2}

> <broad_moa>
{"cytochrome P450 inhibitor","SIRT activator"}

> <synonyms>
{resveratrol,501-36-0,501360,trans-resveratrol,transresveratrol,"3,4',5-Trihydroxystilbene","3,4',5Trihydroxystilbene","(E)-5-(4-Hydroxystyryl)benzene-1,3-diol","(E)5(4Hydroxystyryl)benzene1,3diol","3
,5,4'-Trihydroxystilbene","3,5,4'Trihydroxystilbene",(E)-resveratrol,(E)resveratrol,"3,4',5-Stilbenetriol","3,4',5Stilbenetriol","5-((E)-2-(4-hydroxyphenyl)ethenyl)benzene-1,3-diol","5((E)2(4hydroxyph
enyl)ethenyl)benzene1,3diol",Resvida,3,4',T1558,SAM001246888,1502223,Resveratrol,CPD000058206,RESVERATROL}

> <pdid>
PD001353

> <targets>
{Antibiotic,Apoptosis,Autophagy,Bacterial,Fungal,IKK,Keap1-Nrf2,Mitophagy,Sirtuin}

> <classes>
{antifungal,antibacterial,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics,NF-ºB}

> <pubchem_cids>
{445154}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
   -2.3701  -15.6838    0.0000 C   0  0
   -2.8354  -14.2578    0.0000 C   0  0
   -1.8332  -13.1406    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 N   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.2133   -5.2173    0.0000 O   0  0
    6.2133   -6.7173    0.0000 C   0  0
    4.9141   -7.4669    0.0000 O   0  0
    7.5133   -7.4673    0.0000 C   0  0
    8.8133   -6.7173    0.0000 C   0  0
    8.8147   -5.2165    0.0000 C   0  0
    7.5162   -4.4657    0.0000 O   0  0
   10.1140   -4.4669    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 12  1  0
 22 15  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22924

> <plate>
PLATE 005

> <well>
D7

> <supplier_cmpd_name>
Tegaserod maleate

> <ctcr_id>
5375

> <supplier_cmpd_id>
T1551

> <smiles>
CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tegaserod maleate",CPD000471618,189188-57-6,189188576,HMS2051J10,HMS2231G21,CT0137,CCG-101019,CCG101019,SR-01000763155,SR01000763155,SR-01000763155-3,SR010007631553,T1551,SAM001246606}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{135860280}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22925

> <plate>
PLATE 005

> <well>
D8

> <supplier_cmpd_name>
Prednisolone

> <ctcr_id>
6578

> <supplier_cmpd_id>
T1560

> <smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <pd_targets>
{NR3C1,AR,NR3C2,ADAM17,GPBAR1,PGR,SERPINA6,ABCB11,FABP1,IL6,GLUL}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Secreted protein",Transporter,"Auxiliary transport protein","Nuclear receptor",Protease,"Family A G protein-coupled receptor","Primary active transp
orter","Fatty acid binding protein family",Ligase,"Nuclear hormone receptor subfamily 3","Metallo protease","Small molecule receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor s
ubfamily 3 group C","Metallo protease MAM clan","Lipid-like ligand receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamil
y 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Metallo protease M12B subfamily","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Peptidases and proteinases","G protein-coupled receptors","ATP-binding cassette transporter family","Fatty acid-bin
ding proteins","Steroid hormone receptors","MA: Metallo (M) Peptidases","Bile acid receptor","ABCB subfamily","3C. 3-Ketosteroid receptors","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Disease,Metabolism,"Neuronal System","RNA Polymerase II Transcription","Post-translational protein modification","Infectious disease","Metab
olism of lipids","Transmission across Chemical Synapses","Generic Transcription Pathway",SUMOylation,"Leishmania infection","Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Neur
otransmitter uptake and metabolism In glial cells","FOXO-mediated transcription","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Leishmania parasite growth and survi
val","Metabolism of steroid hormones","Bile acid and bile salt metabolism","PPARA activates gene expression","Astrocytic Glutamate-Glutamine Uptake And Metabolism","FOXO-mediated transcription of oxid
ative stress","metabolic and neuronal genes","RUNX2 regulates bone development","SUMOylation of intracellular receptors","Anti-inflammatory response favouring Leishmania parasite infection","Glucocort
icoid biosynthesis","Synthesis of bile acids and bile salts","RUNX2 regulates osteoblast differentiation","CD163 mediating an anti-inflammatory response","ADORA2B mediated anti-inflammatory cytokines 
production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{NR3C1,NR3C2,SERPINA6}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW27,prednisolone,50-24-8,50248,Metacortandralone,Hydroretrocortine,Predonine,Delta-Cortef,DeltaCortef,Deltacortril,Meticortelone,Deltahydrocortisone,Prenolone,Hydroretrocortin,PRDL,Deltacortenol,
Hydrodeltalone,Hydrodeltisone,Codelcortone,Cortalone,Cotogesic,Decapred,SAM002264639,Prestw-274,CPD000718761,Prednisolone}

> <pdid>
PD001791

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5755}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0  1  0  0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -5.2060    2.9940    0.0000 C   0  0
   -3.9096    3.7485    0.0000 O   0  0
   -6.5074    3.7399    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  6
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22926

> <plate>
PLATE 005

> <well>
D9

> <supplier_cmpd_name>
Nateglinide

> <ctcr_id>
1741

> <supplier_cmpd_id>
T1674

> <smiles>
CC(C)[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O

> <pd_targets>
{SLC15A2,SLC22A6,ABCC8,KCNJ11,PPARG,LMNA,ALD}

> <pathway_gtopdb>
{Transporter,"Ion channel","Transcription factor","Other nuclear protein",Enzyme,"Electrochemical transporter","Voltage-gated ion channel","Primary active transporter","Nuclear receptor",Protease,"SLC
 superfamily of solute carriers","Potassium channels","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Cysteine protease","SLC15 family of peptide transporters","SLC22 family of organic 
cation and anion transporters","Inwardly rectifying potassium channel","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1
 group C member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","ATP-binding cassette transporter family","Nuclear hormone receptors","SLC15 family of peptide transporters","SLC22 family of organic catio
n and anion transporters","ABCC subfamily","1C. Peroxisome proliferator-activated receptors","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Transport of small molecules",Disease,"Gene expression (Transcription)","Cell Cycle","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","RNA Polymerase II Transcription
",Mitotic,"Transport of inorganic cations/anions and amino acids/oligopeptides","Transport of bile salts and organic acids","metal ions and amine compounds","ABC transporter disorders","Generic Transc
ription Pathway","M Phase","Proton/oligopeptide cotransporters","Organic cation/anion/zwitterion transport","Defective ABCC8 can cause hypo- and hyper-glycemias","Transcriptional Regulation by MECP2",
"Mitotic Metaphase and Anaphase","Organic anion transport","MECP2 regulates transcription factors","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformatio
n"}

> <broad_targets>
{ABCC8,KCNJ10,KCNJ11,PPARG}

> <broad_moa>
{"insulin secretagogue"}

> <synonyms>
{nateglinide,105816-04-4,105816044,Starlix,Fastic,Starsis,Trazec,A-4166,A4166,AY-4166,AY4166,SDZ-DJN-608,SDZDJN608,"DJN 608",DJN-608,DJN608,UNII-41X3PWK4O2,UNII41X3PWK4O2,"SDZ-DJN 608","SDZDJN 608","A
Y 4166","A 4166",MFCD00875706,CHEMBL783,"SDZ DJN 608",41X3PWK4O2,N-((trans-4-Isopropylcyclohexyl)carbonyl,N((trans4Isopropylcyclohexyl)carbonyl,T1674,1504258,Nateglinide,NATEGLINIDE}

> <pdid>
PD001209

> <targets>
{}

> <classes>
{antidiabetic}

> <pubchem_cids>
{5311309}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 S   0  0
   -3.8926   -3.7566    0.0000 O   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -2.5923   -4.5039    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5009    0.0000 F   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0  2  0  0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 C   0  0  2  0  0  0
    5.1872    7.5118    0.0000 C   0  0
    6.4854    8.2649    0.0000 C   0  0
    6.4833    9.7649    0.0000 O   0  0
    7.7858    7.5171    0.0000 O   0  0
    6.4897    5.2632    0.0000 O   0  0
    5.1936    3.0093    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  6
 22 30  1  6
  1 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22927

> <plate>
PLATE 005

> <well>
D10

> <supplier_cmpd_name>
Rosuvastatin

> <ctcr_id>
11102

> <supplier_cmpd_id>
T1676

> <smiles>
c1(c(c(nc(n1)N(S(=O)(=O)C)C)c1ccc(cc1)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O)C(C)C

> <pd_targets>
{HMGCR,PDE6D,ABCC4,ABCC3,ITGAL,ALDH1A1,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Transporter,Adhesion,Oxidoreductase,Phosphodiesterase,"Primary active transporter","Phosphodiesterase 6","ATP-binding cassette","Phosphodiesterase 6D","ABCC subfamily",Protease,"Cytochrome P45
0","Cysteine protease","Cytochrome P450 family 3","Cysteine protease CA clan","Cytochrome P450 family 3A","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Lanosterol biosynthesis pathway","Cyclic nucleotide turnover/signalling","ATP-binding cassette transporter family","Catalytic receptors",Phosphodiesterases,3',"5'-cycl
ic nucleotide (PDEs)","ABCC subfamily",Integrins,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Hemostasis,"Gene expression (Transcription)","Metabolism of lipids","MAPK family signaling cascades","Platelet activation","signaling and aggregation","RNA Polymerase
 II Transcription","Metabolism of steroids","MAPK1/MAPK3 signaling","Response to elevated platelet cytosolic Ca2+","Generic Transcription Pathway","Regulation of cholesterol biosynthesis by SREBP (SRE
BF)","RAF/MAP kinase cascade","Platelet degranulation","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","Activation of gene expression by SREBF (SREBP)","RAS processing","Rec
ycling of bile acids and salts","RUNX3 Regulates Immune Response and Cell Migration","Biological oxidations","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{Rosuvastatin,287714-41-4,287714414,ZD4522,UNII-413KH5ZJ73,UNII413KH5ZJ73,CHEMBL1496,CHEBI:38545,413KH5ZJ73,ZD-4522,"Creston (TN)","Rosuvastatin (INN)","Rosuvastatin (INN:BAN)",C22H28FN3O6S,"HSDB 7317
",Spectrum5_001695,Spectrum5001695,Spectrum5-001695,"Spectrum5 001695",SCHEMBL2520,BSPBio_003429,BSPBio003429,BSPBio-003429,"BSPBio 003429",SCHEMBL154400,SPECTRUM1,T1676}

> <pdid>
PD009808

> <targets>
{"HMG-CoA reductase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{446157}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 14  1  0
 21 22  1  0
 22 10  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22928

> <plate>
PLATE 005

> <well>
D11

> <supplier_cmpd_name>
Diosmetin

> <ctcr_id>
622

> <supplier_cmpd_id>
T1704

> <smiles>
COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CYP1B1,CYP1A1,CYP1A2,IPMK,AURKB,ABCC1,MAPK14,KDM1A,MAPK10,IP6K2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Epigenetic regulator","Cytochrome P450",Transferase,Kinase,"Primary active transporter",Eraser,"Cytochrome P450 family 1","Protein Kinase","ATP-binding cassette","Lysine demethyla
se","Cytochrome P450 family 1B","Cytochrome P450 family 1A","Other protein kinase group","ABCC subfamily","CMGC protein kinase group","Lysine-specific demethylase","Cytochrome P450 1B1","Cytochrome P4
50 1A1","Other protein kinase AUR family","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Catalytic receptors","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","CYP1 family","Receptor kinases",
"ABCC subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","Aurora kinase (Aur) family"
,"p38 subfamily","JNK subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Immune System","Signal Transduction","Biological oxidations","Inositol phosphate metabolism",Mitotic,"Metabolism of lipids","Innate Immune System","Intracellular signaling by
 second messengers","Cytokine Signaling in Immune system","Phase I - Functionalization of compounds","Synthesis of IPs in the nucleus","M Phase","Fatty acid metabolism","Toll-like Receptor Cascades","
PIP3 activates AKT signaling","Interferon Signaling","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Arachidonic acid metabolism","Toll Like Receptor 5 (TLR5) Cascade"
,"PTEN Regulation","Interferon alpha/beta signaling","Endogenous sterols",Xenobiotics,"Mitotic Anaphase","Synthesis of Leukotrienes (LT) and Eoxins (EX)","MyD88 cascade initiated on plasma membrane","
Regulation of PTEN gene transcription","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Separation of Sister Chromatids","MAP kinase activation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CYP1B1}

> <broad_moa>
{"aryl hydrocarbon receptor agonist"}

> <synonyms>
{Diosmetin,520-34-3,520343,"Luteolin 4'-methyl ether","Luteolin 4'methyl ether","5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one","5,7dihydroxy2(3hydroxy4methoxyphenyl)4Hchromen4one",Sali
nigricoflavonol,4'-Methylluteolin,4'Methylluteolin,"3',5,7-trihydroxy-4'-methoxyflavone","3',5,7trihydroxy4'methoxyflavone","5,7,3'-Trihydroxy-4'-methoxyflavone","5,7,3'Trihydroxy4'methoxyflavone",5,7
-Dihydroxy-2-(3-hy,7Dihydroxy2(3hy,T1704,1504068,DIOSMETIN}

> <pdid>
PD010735

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281612}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1253    4.3743    0.0000 C   0  0
   -6.5925    4.6865    0.0000 C   0  0
   -7.0558    6.1131    0.0000 C   0  0
   -6.0520    7.2277    0.0000 C   0  0
   -4.5848    6.9156    0.0000 C   0  0
   -4.1215    5.4889    0.0000 C   0  0
   -6.5126    8.6561    0.0000 C   0  0
   -7.9792    8.9707    0.0000 O   0  0
   -5.5066    9.7698    0.0000 N   0  0
   -5.9672   11.1982    0.0000 C   0  0  1  0  0  0
   -4.9612   12.3120    0.0000 C   0  0
   -5.4218   13.7403    0.0000 C   0  0
   -4.4158   14.8541    0.0000 C   0  0
   -4.8762   16.2817    0.0000 O   0  0
   -2.9492   14.5394    0.0000 O   0  0
   -7.4340   11.5161    0.0000 C   0  0
   -7.8928   12.9442    0.0000 O   0  0
   -8.4417   10.4050    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
  7 31  1  0
 31  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22929

> <plate>
PLATE 005

> <well>
E2

> <supplier_cmpd_name>
Pemetrexed disodium

> <ctcr_id>
10953

> <supplier_cmpd_id>
T0189L

> <smiles>
Nc1nc(=O)c2c([nH]cc2CCc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[nH]1

> <pd_targets>
{GART,TYMS,DHFR,THYA,FOLA,SHMT1,SLC46A1,FOLR2,ALOX15B,DFRA17,FOLR1,ATIC,SLC19A1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor",Ligase,Transferase,Oxidoreductase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC46 family of folate transporters","SLC19 family of vita
min transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"2.1.2.- Hydroxymethyl-","formyl- and related transferases","2.1.1.- Methyltransferases","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Eicosanoid turnover","SLC
46 family of folate transporters",Lipoxygenases,"SLC19 family of vitamin transporters"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of proteins","Metabolism of nucleotides",Mitotic,"Metabolism of vitamins and cofactors","Metabolism of lipids","Post-translational protein modification","Nucleobas
e biosynthesis","Mitotic G1 phase and G1/S transition","Metabolism of water-soluble vitamins and cofactors","Fatty acid metabolism","Asparagine N-linked glycosylation","Purine ribonucleoside monophosp
hate biosynthesis","G1/S Transition","Metabolism of folate and pterines","Arachidonic acid metabolism","Transport to the Golgi and subsequent modification","G1/S-Specific Transcription","Synthesis of 
15-eicosatetraenoic acid derivatives","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
{ATIC,DHFR,GART,TYMS}

> <broad_moa>
{"dihydrofolate reductase inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{Pemetrexed,137281-23-3,"Pemetrexed disodium",Alimta,LY231514,UNII-04Q9AIZ7NO,"Pemetrexed acid",CHEBI:63616,04Q9AIZ7NO,LY-231514,C20H21N5O6,"137281-23-3 (free acid)","LY 231514",NSC-698037,LY-2315,"Al
imta (TN)",LYA,"Pemetrexed (INN:BAN)","HSDB 7316",1juj,"Pemetrexed (TN)","Pemetrexed (INN)","Alimta (TN) (Lilly)",SCHEMBL7968,"US9422297, Pemetrexed",CHEMBL225072,DTXSID2048329,"Premetrexed (Common mi
s-spelling)",ZINC1540998,BDBM50027656,CP0119,NSC698037,AKOS015896253,AKOS016842348,AC-1701,CS-1297,DB00642,NCGC00166414-11,NCGC00167517-01,NCGC00242485-01,AS-30680,HY-10820,DB-024764,P2288,A12668,D074
72,S-4927,41413-EP2270012A1,41413-EP2270013A1,41413-EP2305681A1,41413-EP2311838A1,41421-EP2270012A1,41421-EP2270013A1,41421-EP2305681A1,41421-EP2311838A1,89077-EP2270012A1,89077-EP2270013A1,89077-EP23
05681A1,AB01273937-01,281P233,Q415220,J-502393,"L-Glutamic acid,3-d)pyrimidin-5-yl)ethyl)benzoyl)-",1006872-74-7,T0189}

> <pdid>
PD009875

> <targets>
{DHFR,GARFT,"Thymidylate synthase"}

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

> <pubchem_cids>
{135410875}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 24  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -10.4029    2.9841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0029    2.9796    0.0000 O   0  0
  -14.2982    0.7277    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21 22  1  0
 21 23  2  0
 23  3  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22930

> <plate>
PLATE 005

> <well>
E3

> <supplier_cmpd_name>
Acitretin

> <ctcr_id>
4957

> <supplier_cmpd_id>
T1330

> <smiles>
COc1cc(C)c(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)c(C)c1C

> <pd_targets>
{SMN1,MAPT,ALDH1A1,ABCB11,ABCC4,RARA,RARB,RARG,RXRA,RXRB,RXRG,RBP1}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,Transporter,"Transcription factor",Reader,Oxidoreductase,"Primary active transporter","Nuclear receptor","Methyl-lysine/arginine binding protei
n","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 2","Tudor domain","ABCB subfamily","ABCC subfamily","Nuclear hormone receptor subfamily 1 group B",
"Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 1 gro
up B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3"}

> <pathway_chembl>
{Transporters,Receptors,"Other protein targets","ATP-binding cassette transporter family","Nuclear hormone receptors","Fatty acid-binding proteins","ABCB subfamily","ABCC subfamily","2B. Retinoid X re
ceptors","1B. Retinoic acid receptors"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System",Metabolism,Hemostasis,"Metabolism of proteins","Gene expression (Transcription)","Signal Transduction","Metabolism of non-coding RNA","Transmission across Chemic
al Synapses","Biological oxidations","Metabolism of lipids","Platelet activation","signaling and aggregation","Post-translational protein modification","RNA Polymerase II Transcription","Signaling by 
GPCR","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Metabolism of steroids","Response to elevated platelet cytosolic Ca
2+",SUMOylation,"Generic Transcription Pathway","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bile acid and bile salt metabolism","Platelet d
egranulation","SUMO E3 ligases SUMOylate target proteins","Nuclear Receptor transcription pathway","G alpha (i) signalling events","Post NMDA receptor activation events","Synthesis of bile acids and b
ile salts","SUMOylation of intracellular receptors","Visual phototransduction","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Synthes
is of bile acids and bile salts via 27-hydroxycholesterol","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{RARA,RARB,RARG,RBP1,RXRA,RXRB,RXRG,STAT3}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{Acitretin,55079-83-9,55079839,Etretin,Soriatane,Neotigason,all-trans-Acitretin,alltransAcitretin,Acitretine,"Retinoid etretin",Acitretina,Acitretinum,TMMP,"Ro 10-1670","Ro 101670",13-cis-Acitretin,13
cisAcitretin,"Ro 10-1670/000","Ro 101670/000",UNII-LCH760E9T7,UNIILCH760E9T7,CHEBI:50173,Ro-101670000,Ro101670000,LCH760E9T7,54757-46-9,54757469,NCGC,T1330,SAM002589973,Prestw-1165,CPD000499573}

> <pdid>
PD003196

> <targets>
{Apoptosis,Autophagy,RAR/RXR}

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

> <pubchem_cids>
{5284513}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 10  9  0  0  1  0            999 V2000
    5.2000   -1.5000    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0  2  0  0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0007    0.0004    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22931

> <plate>
PLATE 005

> <well>
E4

> <supplier_cmpd_name>
L-Glutamine

> <ctcr_id>
1642

> <supplier_cmpd_id>
T0326L

> <smiles>
N[C@H](CCC(N)=O)C(O)=O

> <pd_targets>
{PMP22,BLM,ALOX15,SLC1A5,GPRC6A,CTPS1,PPAT,HIF1A,CYP3A4,TSHR,LMNA}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transporter,"Membrane receptor",Oxidoreductase,"Family C G protein-coupled receptor",Transferase,"Transcription factor","Other nuclear protein","Cytochrome P450","Family
 A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Peptidases and proteinases",Lipoxygenases,"Orphan and other 7TM receptors","PB: Threonine (T) Peptidases","Class C Orphans","C44
: Phosphoribosyl pyrophosphate amidotransferase","Cytochrome P450","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair",Metabolism,"Signal Transduction","Nervous system development","DNA Double-Strand Break Repair","Metabolism of lipids","Signaling by GPCR","Metabolism of nucleotid
es","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Interconversio
n of nucleotide di- and triphosphates","Nucleobase biosynthesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","G alpha (q) signallin
g events","Purine ribonucleoside monophosphate biosynthesis","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Homologous DNA Pairing and Strand Exchange","Biosynthesis of DP
An-3-derived protectins and resolvins","Presynaptic phase of homologous DNA pairing and strand exchange","Cellular responses to external stimuli",Disease,"Cell Cycle","Cellular responses to stress","I
nfectious disease",Mitotic,"Cellular response to hypoxia","Leishmania infection","M Phase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs"
,"Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynth
esis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CTPS1,GLUL,GPRC6A,PPAT}

> <broad_moa>
{}

> <synonyms>
{D-glutamine,Dglutamine,5959-95-5,5959955,H-D-Gln-OH,HDGlnOH,"D-2-Aminoglutaramic acid","D2Aminoglutaramic acid","(R)-2,5-diamino-5-oxopentanoic acid","(R)2,5diamino5oxopentanoic acid",L(+)-Glutamine,
L(+)Glutamine,"(2R)-2-amino-4-carbamoylbutanoic acid","(2R)2amino4carbamoylbutanoic acid","D-Glutamic acid 5-amide","DGlutamic acid 5amide",UNII-63HB36CA2Y,UNII63HB36CA2Y,D-Gln,DGln,"(2R)-2,5-diamino-
5-oxopentanoic acid","(2R)2,5diamino5oxopentanoic acid",T0326,T0326L,T6468,1500987,DL-Glutamine,L-Glutamine,"GLUTAMINE (D)"}

> <pdid>
PD001524

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{145815,6992096}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 12  1  0
 19 20  1  0
 20  8  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22932

> <plate>
PLATE 005

> <well>
E5

> <supplier_cmpd_name>
Apigenin

> <ctcr_id>
1229

> <supplier_cmpd_id>
T2175

> <smiles>
Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{THPO,KMT2A,MEN1,LMNA,NFKB1,HBB,CYP2C19,NFO,HIF1A,ALOX15,HPGD,CYP2D6,CYP3A4,GMNN,ABCB1,POL,GUSB,CSNK2A1,SYK,PIM1,MAPK10,LPO,ADORA2A,MAOB,TSHR,CYP1B1,XDH,PTGS2,ELANE,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,
GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,NANH,GSK3B,IP6K2,TNKS,MYOC,FFP,MAOA,DPP3,EGFR,CYP19A1,TTR,NLRP3,CYP1A2,KDM4E,ALDH1A1,BACE1,ESR2,NA,HSD17B10,SMN1,TDP1,MAPT,PARP
1,CFTR,DPP4,CDK6,AKR1B1,ADORA1,LYZ1,ESR1,CDK5,CDK5R1,GSK3A,FABI,MAPK14,HSD17B3,AURKB,CA4,MPO,MUC1,DAPK1,CSNK2A2,CSNK2A3,CSNK2B,PYK,PMP22,APEX1,IPMK,TNKS2,BCHE,FLT3,CCNB1,CCNB2,CCNB3,CDK1,CYP1A1,THRB,N
PC1,IMPA1,APP,ACHE,CA2,CA3,CA1,RORC,GNAI1,RGS12,CYP2C9,PFMRK,MAPK1,NKX2-5,REP,PKM,ALD,NPSR1,LCK,AR,HSD17B1,AKR1B10,PSMB5,ABCG2,ABCC1,GATA4,NOX4,PPARG}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Secreted protein",Enzyme,"Transcription factor",Transporter,"Membrane receptor","Ion channel",Reader,"
Cytochrome P450",Hydrolase,Oxidoreductase,"Primary active transporter",Kinase,"Family A G protein-coupled receptor",Protease,"Ligand-gated ion channel",Transferase,Eraser,"Nuclear receptor","Other ion
 channel",Lyase,Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","ATP-binding cassette","Protein Kinase","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","
Cytochrome P450 family 1","Serine protease","GABA-A receptor","Metallo protease","Cytochrome P450 family 19","Lysine demethylase","Aspartic protease","Nuclear hormone receptor subfamily 3","Methyl-lys
ine/arginine binding protein","Chloride channel","Nuclear hormone receptor subfamily 1","Cysteine protease","Threonine protease","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P45
0 family 3A","ABCB subfamily","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Nucleotide-like receptor (family A GPCR)","Glycohormone re
ceptor","Cytochrome P450 family 1B","Serine protease PA clan","Metallo protease MAE clan","Cytochrome P450 family 19A","Cytochrome P450 family 1A","Jumonji domain-containing","Aspartic protease AA cla
n","Nuclear hormone receptor subfamily 3 group A","Tudor domain","Cystic fibrosis transmembrane conductance regulator","Serine protease SC clan","Nuclear hormone receptor subfamily 1 group A","Cystein
e protease CA clan","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","Threonine protease PBT clan","ABCG subfamily
","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 3A4","Other protein kinase CK2 family","Tyrosine protein kinase Syk fami
ly","CAMK protein kinase PIM family","CMGC protein kinase MAPK family","Adenosine receptor","Cytochrome P450 1B1","Serine protease S1A subfamily","CMGC protein kinase GSK family","Metallo protease M49
 family","Tyrosine protein kinase EGFR family","Cytochrome P450 19A1","Cytochrome P450 1A1","Aspartic protease A1A subfamily","Nuclear hormone receptor subfamily 3 group A member 2","Serine protease S
9B subfamily","Nuclear hormone receptor subfamily 3 group A member 1","CMGC protein kinase CDK family","Other protein kinase AUR family","CAMK protein kinase DAPK family","Tyrosine protein kinase PDGF
R family","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Neuropeptide receptor","
Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 3 group C member 4","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 1 group C member 3","CMGC protein kin
ase JNK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","Ion channels","Cytochrome P450","Eicosanoid turnover","ATP-binding cassette transporter family","Catalytic receptors","Kinases (EC 2.7.x.x)","G
 protein-coupled receptors","Catecholamine turnover","1.-.-.- Oxidoreductases","Peptidases and proteinases","Poly ADP-ribose polymerases",Transthyretin,"Chromatin modifying enzymes","Nuclear hormone r
eceptors","Other ion channels","Carbonic anhydrases","Acetylcholine turnover","SLC superfamily of solute carriers","Inositol phosphate turnover","Anti-infective targets","2.7.1.40 Pyruvate kinases","N
ADPH oxidases","CYP2 family: drug metabolising subset",Lipoxygenases,"Prostaglandin synthases","CYP3 family","ABCB subfamily","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","C
MGC: Containing CDK",MAPK,GSK3,"CLK families","Adenosine receptors","Glycoprotein hormone receptors","CYP1 family",Cyclooxygenase,"PA: Serine (S) Peptidases","MA: Metallo (M) Peptidases",CYP11,CYP17,C
YP19,"CYP20 and CYP21 families","Pattern recognition receptors","1.14.11.- Histone demethylases","AA: Aspartic (A) Peptidases","Steroid hormone receptors","Chloride channels","SC: Serine (S) Peptidase
s","1A. Thyroid hormone receptors","SLC65 NPC-type cholesterol transporters","Inositol monophosphatase","1F. Retinoic acid-related orphans","Viral protein targets","Neuropeptide S receptor","PB: Threo
nine (T) Peptidases","ABCG subfamily","ABCC subfamily","1C. Peroxisome proliferator-activated receptors","Other protein kinases","TK: Tyrosine kinase","PIM family","Mitogen-activated protein kinases (
MAP kinases)","S1: Chymotrypsin","Glycogen synthase kinase (GSK) family","M49: Dipeptidyl-peptidase III","NOD-like receptor family","A1: Pepsin","3A. Estrogen receptors",CFTR,"S9: Prolyl oligopeptidas
e","Cyclin-dependent kinase (CDK) family","Death-associated kinase (DAPK) family","Coronavirus (CoV) proteins","3C. 3-Ketosteroid receptors","T1: Proteasome","Casein kinase 2 (CK2) family","Non-recept
or tyrosine kinases (nRTKs)","JNK subfamily","GSK subfamily","Receptor tyrosine kinases (RTKs)","CDK4 subfamily","p38 subfamily","Aurora kinase (Aur) family","ERK subfamily","Syk family","Type I RTKs:
 ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Src family"}

> <pathway_reactome>
{Hemostasis,"Cell Cycle","Immune System",Metabolism,"Cellular responses to external stimuli",Disease,"Gene expression (Transcription)","Signal Transduction","Metabolism of proteins","Metabolism of RNA
","DNA Repair","Neuronal System",Autophagy,"Transport of small molecules","Programmed Cell Death","Developmental Biology","Platelet activation","signaling and aggregation",Mitotic,"Cytokine Signaling 
in Immune system","Innate Immune System","Biological oxidations","Cellular responses to stress","Metabolism of lipids","Abacavir transport and metabolism","Diseases of metabolism","RNA Polymerase II T
ranscription","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of nucleotides","Intracellular signaling by second messengers","Signal
ing by GPCR","Amyloid fiber formation","Metabolism of amino acids and derivatives","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Transmission across Chemical Synapses",Macroautophag
y,"Peptide hormone metabolism","O2/CO2 exchange in erythrocytes",Apoptosis,"Nervous system development","Base Excision Repair","Inositol phosphate metabolism","Signaling by Receptor Tyrosine Kinases",
"Post-translational protein modification","Plasma lipoprotein assembly",remodeling,"and clearance","Reversible hydration of carbon dioxide","Metabolism of carbohydrates","Metabolism of vitamins and co
factors","Platelet Aggregation (Plug Formation)","M Phase","Signaling by Interleukins","Neutrophil degranulation","Phase I - Functionalization of compounds","Cellular response to hypoxia","Biosynthesi
s of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Abacavir transmembrane transport","Diseases of carbohydrate metabolism","Generic Transcription Pathway","Leishma
nia infection","FLT3 signaling in disease","Toll-like Receptor Cascades","ROS and RNS production in phagocytes","Nucleobase catabolism","Complement cascade","SARS-CoV Infections","Interferon Signaling
","PIP3 activates AKT signaling","GPCR downstream signalling","Influenza Infection","Branched-chain amino acid catabolism","snRNP Assembly","Nonhomologous End-Joining (NHEJ)","Neurotransmitter recepto
rs and postsynaptic signal transmission","Selective autophagy","Incretin synthesis",secretion,"and inactivation","Metabolism of steroids","GPCR ligand binding","Fatty acid metabolism","Erythrocytes ta
ke up carbon dioxide and release oxygen","Diseases of glycosylation","Caspase activation via extrinsic apoptotic signalling pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","R
esolution of Abasic Sites (AP sites)","Synthesis of IPs in the nucleus","Phospholipid metabolism","Signaling by Insulin receptor",SUMOylation,"Plasma lipoprotein clearance","Synthesis of IP2",IP,"and 
Ins in the cytosol","Glucose metabolism","HIV Infection","Metabolism of fat-soluble vitamins","Regulation of mitotic cell cycle","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Cyto
chrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","G1/S Transit
ion",Mucopolysaccharidoses,"Transcriptional Regulation by TP53","Leishmania parasite growth and survival","Signaling by FLT3 ITD and TKD mutants","Toll Like Receptor 5 (TLR5) Cascade","Events associat
ed with phagocytolytic activity of PMN cells","Amine Oxidase reactions","Purine catabolism","Regulation of Complement cascade","SARS-CoV-1 Infection","Interferon alpha/beta signaling","PTEN Regulation
","G alpha (q) signalling events","G alpha (i) signalling events","Cell recruitment (pro-inflammatory response)","Ethanol oxidation","Negative regulation of the PI3K/AKT network","Virus Assembly and R
elease","Activation of NMDA receptors and postsynaptic events","Influenza Viral RNA Transcription and Replication",Aggrephagy,Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","G1 Phase"
,"Metabolism of steroid hormones","Class A/1 (Rhodopsin-like receptors)","Fatty acyl-CoA biosynthesis","Diseases associated with O-glycosylation of proteins","Caspase activation via Dependence Recepto
rs in the absence of ligand","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycerophospholipid biosynthesis","Insulin receptor signalling cascade","SUMO E3 ligases SU
MOylate target proteins","LDL clearance","Transcriptional regulation by RUNX1","Interleukin-12 family signaling","Transcriptional regulation by RUNX3","SARS-CoV-2 Infection",Glycolysis,"Host Interacti
ons of HIV factors","Transcriptional regulation by RUNX2","Retinoid metabolism and transport","APC/C-mediated degradation of cell cycle proteins","Arachidonic acid metabolism","Transcriptional Regulat
ion by MECP2","Mitotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Activation of the pre-replicative 
complex","MPS VII - Sly syndrome","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","STAT5 activation downstream of FLT3 ITD mutants","MyD88 cascade in
itiated on plasma membrane","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","SARS-CoV-1 Genome Replication and Transcription","Regulation of PTEN stabil
ity and activity","Gastrin-CREB signalling pathway via PKC and MAPK","Visual phototransduction","Purinergic signaling in leishmaniasis infection",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Asse
mbly of Viral Components at the Budding Site","Post NMDA receptor activation events","vRNA Synthesis","Cyclin D associated events in G1","Pregnenolone biosynthesis","Nucleotide-like (purinergic) recep
tors","Synthesis of very long-chain fatty acyl-CoAs","Defective C1GALT1C1 causes Tn polyagglutination syndrome (TNPS)","PCNA-Dependent Long Patch Base Excision Repair","Synthesis of PC","IRS-mediated 
signalling","SUMOylation of intracellular receptors","RUNX1 regulates estrogen receptor mediated transcription","Interleukin-12 signaling","RUNX3 Regulates Immune Response and Cell Migration","SARS-Co
V-2 Genome Replication and Transcription","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX2 regulates bone development","Activation of APC/C and APC/C:Cdc20 mediated degradation o
f mitotic proteins","Synthesis of Leukotrienes (LT) and Eoxins (EX)","MECP2 regulates transcription factors","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2E1 rea
ctions","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated IL10 synthesis","MAP kinase
 activation","ADORA2B mediated anti-inflammatory cytokines production","Replication of the SARS-CoV-1 genome","EGFR Transactivation by Gastrin","The canonical retinoid cycle in rods (twilight vision)"
,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Activation of AMPK dow
nstream of NMDARs","Adenosine P1 receptors","Separation of Sister Chromatids","PI3K Cascade","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Gene and protein expression by JAK
-STAT signaling after Interleukin-12 stimulation","Replication of the SARS-CoV-2 genome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","RUNX2 regulat
es osteoblast differentiation","APC/C:Cdc20 mediated degradation of mitotic proteins","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Medi
ated CD4 Down-regulation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Activation of the AP-1 family of transcription factors","ERK/MAPK t
argets","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{AKR1B1,AR,CDK6,CFTR,CYP19A1,CYP1B1,HSD17B1}

> <broad_moa>
{"casein kinase inhibitor","cell proliferation inhibitor"}

> <synonyms>
{520-36-5,520365,"5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one","5,7Dihydroxy2(4hydroxyphenyl)4Hchromen4one",Chamomile,Versulin,"4',5,7-Trihydroxyflavone","4',5,7Trihydroxyflavone",Apigenol,Spig
enin,Apigenine,"C.I. Natural Yellow 1","Pelargidenon 1449","5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone","5,7Dihydroxy2(4hydroxyphenyl)4benzopyrone",5,7,4',T2175,EI-345,200846,Apigenin,APIGENIN}

> <pdid>
PD002200

> <targets>
{CK-II}

> <classes>
{antispasmodic,antineoplastic,"topoisomerase I inhibitor"}

> <pubchem_cids>
{5280443}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 36  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1939   -3.0126    0.0000 C   0  0
   -6.4955   -2.2672    0.0000 N   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0  2  0  0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4947    0.7442    0.0000 N   0  0
   10.2968   -2.6271    0.0000 C   0  0
   10.2968   -1.1271    0.0000 C   0  0
    8.9977   -0.3771    0.0000 C   0  0
    7.6987   -1.1271    0.0000 C   0  0
    7.6987   -2.6271    0.0000 C   0  0
    8.9978   -3.3771    0.0000 C   0  0
    6.3974   -0.3793    0.0000 C   0  0
    5.0994   -1.1312    0.0000 O   0  0
    6.3948    1.1207    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  3  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  6
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22933

> <plate>
PLATE 005

> <well>
E6

> <supplier_cmpd_name>
Alogliptin Benzoate

> <ctcr_id>
11110

> <supplier_cmpd_id>
T2401

> <smiles>
Cn1c(=O)cc(n(c1=O)Cc1ccccc1C#N)N1CCC[C@H](C1)N.c1ccc(cc1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{850649-62-6,850649626,"850649 62 6",Nesina,SYR-322,SYR322,"SYR 322","Alogliptin, benzoate","Alogliptin (Benzoate)",UNII-EEN99869SC,UNIIEEN99869SC,"UNII EEN99869SC","850649-62-6 (benzoate)","850649626
 (benzoate)","850649 62 6 (benzoate)",EEN99869SC,CHEBI:72324,C18H21N5O2.C7H6O2,"Alogliptin benzoate (USAN:JAN)","Vipidia (TN",T2401,"Alogliptin Benzoate"}

> <pdid>

> <targets>
{DPP-4,Dipeptidyl Peptidase,Ferroptosis}

> <classes>
{Proteases/Proteasome,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16088021}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
   -1.3047   -9.7581    0.0000 C   0  0
   -1.3042   -8.2581    0.0000 C   0  0
   -2.6033   -7.5081    0.0000 C   0  0
   -0.0047   -7.5072    0.0000 C   0  0
   -0.0043   -6.0064    0.0000 C   0  0  2  0  0  0
    1.2952   -5.2556    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0048    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5030    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8935   -3.7569    0.0000 N   0  0
    3.8914   -5.2577    0.0000 C   0  0
    2.5911   -6.0055    0.0000 O   0  0
    5.1896   -6.0107    0.0000 C   0  0
    5.1898   -7.5108    0.0000 C   0  0
    6.4888   -8.2607    0.0000 N   0  0
    7.7878   -7.5107    0.0000 C   0  0
    7.7878   -6.0107    0.0000 C   0  0
    6.4888   -5.2607    0.0000 N   0  0
   -1.3025   -5.2533    0.0000 B   0  0
   -1.3004   -3.7533    0.0000 O   0  0
   -2.6029   -6.0011    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22934

> <plate>
PLATE 005

> <well>
E7

> <supplier_cmpd_name>
Bortezomib

> <ctcr_id>
2910

> <supplier_cmpd_id>
T2399

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O

> <pd_targets>
{ELANE,CTSG,CMA1,PSMB8,PSMB1,ADRM1,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB9,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,PSMD11,PSMD12,PSMD1
3,PSMD14,PSMD2,PSMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1,CTSA,CA7,MTCA1,CA5A,CA1,CA3,CA5B,CA14,CA2,CA12,F2,CA4,CTRB1,CA9,CA13,CA6,CA15,NFKB1,NFKB2,RELA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,Lyase,Hydrolase,"Serine protease","Threonine protease","Metallo protease","Serine protease PA clan","Threonine protease PBT clan","Metallo protease MP clan",
"Serine protease SC clan","Serine protease S1A subfamily","Threonine protease T1A subfamily","Metallo protease M67 family","Serine protease S10 family","Threonine protease T1B subfamily","Metallo prot
ease M67A subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Peptidases and proteinases","Carbonic anhydrases","Anti-infective targets","PA: Serine (S) Peptidases","PB: Threonine (T) Peptidases","SC: Serine (S) Peptidases","Ant
imalarial targets","S1: Chymotrypsin","T1: Proteasome","S10: Carboxypeptidase Y","Other antimalarial targets"}

> <pathway_reactome>
{"Immune System",Disease,"Extracellular matrix organization","Cell Cycle","Metabolism of proteins",Metabolism,"Transport of small molecules","Cellular responses to external stimuli","Innate Immune Sys
tem","Infectious disease","Degradation of the extracellular matrix",Mitotic,"Post-translational protein modification","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","O2
/CO2 exchange in erythrocytes","Diseases of hemostasis","Metabolism of vitamins and cofactors","Cellular responses to stress","Complement cascade","Infection with Mycobacterium tuberculosis","Activati
on of Matrix Metalloproteinases","Regulation of mitotic cell cycle","Asparagine N-linked glycosylation","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Defects of
 contact activation system (CAS) and kallikrein/kinin system (KKS)","Metabolism of water-soluble vitamins and cofactors","Cellular response to hypoxia","Regulation of Complement cascade","Response of 
Mtb to phagocytosis","APC/C-mediated degradation of cell cycle proteins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Inter
leukin-12 family signaling","Defective factor VIII causes hemophilia A","Cobalamin (Cbl","vitamin B12) transport and metabolism","Regulation of gene expression by Hypoxia-inducible Factor","Suppressio
n of apoptosis","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Defective F8 cleavage by th
rombin","APC/C:Cdc20 mediated degradation of mitotic proteins","Sialic acid metabolism","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","APC:Cdc20 mediated degrada
tion of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB1,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB8,PSMB9,PSMD1,PSMD2,RELA}

> <broad_moa>
{"NFkB pathway inhibitor","proteasome inhibitor"}

> <synonyms>
{Bortezomib,179324-69-7,179324697,Velcade,PS-341,PS341,LDP-341,LDP341,"Bortezomib (PS-341)","Bortezomib (PS341)","Ps 341",UNII-69G8BD63PP,UNII69G8BD63PP,"Bortezomib (Velcade)",MLN-341,MLN341,MG-341,MG
341,NSC-681239,NSC681239,69G8BD63PP,CHEMBL325041,"Peptide boronate",CHEBI:52717,MFCD09056737,NCGC00242506-02,NCGC0024250602,S1013,DS,T2399,10008822,681239,"NSC 681239",bortezomib,BORTEZOMIB}

> <pdid>
PD003632

> <targets>
{Proteasome Inhibitors,Apoptosis,Autophagy,NF-ºB,Proteasome}

> <classes>
{Proteasome inhibitor,Apoptosis,Autophagy,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{387447}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    0.7390    8.7116    0.0000 C   0  0
   -0.7610    8.7069    0.0000 C   0  0
    0.9508   -6.4988    0.0000 C   0  0
    1.3101   -7.9371    0.0000 N   0  0
    0.0286   -8.7167    0.0000 C   0  0
   -1.1089   -7.7388    0.0000 N   0  0
   -0.5304   -6.3549    0.0000 O   0  0
   -0.0940  -10.2124    0.0000 C   0  0
    1.0684  -11.1526    0.0000 C   0  0
    0.8337  -12.6341    0.0000 C   0  0
   -0.5667  -13.1716    0.0000 C   0  0
   -1.7324  -12.2276    0.0000 C   0  0
   -1.4977  -10.7461    0.0000 C   0  0
   -0.8045  -14.6535    0.0000 O   0  0
   -2.2064  -15.1893    0.0000 C   0  0
   -2.4442  -16.6704    0.0000 F   0  0
   -3.3705  -14.2433    0.0000 F   0  0
   -3.6078  -15.7242    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
  4 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22935

> <plate>
PLATE 005

> <well>
E8

> <supplier_cmpd_name>
BAY 87-2243

> <ctcr_id>
11404

> <supplier_cmpd_id>
T2488

> <smiles>
Cc1cc(nn1Cc1cc(ncc1)N1CCN(CC1)C1CC1)c1nc(no1)c1ccc(cc1)OC(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HIF1A}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{"AY 87224",C26H26F3N7O2,"BAY 87-2243","BAY 872243",1227158-85-1,1227158851,BAY87-2243,BAY872243,bay-87-2243,bay872243,SCHEMBL2359661,CHEMBL4303384,AOB5910,BCP09519,EX-A2031,EXA2031,2255AH,NSC781016,N
SC795507,s7309,ZINC68206550,AKOS026750511,CCG-269886,CCG269886,NSC-781016,NSC-795507,NCGC00378636-03,NCGC0037863603,AK547118,BS-15,BS15,T2488}

> <pdid>
PD063208

> <targets>
{HIF-1¦Á,Ferroptosis,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{67377767}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 14  1  0
 20 21  1  6
 20 22  1  0
 22 11  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27  6  1  0
 27 10  1  0
 27 28  1  6
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22936

> <plate>
PLATE 005

> <well>
E9

> <supplier_cmpd_name>
Clobetasol propionate

> <ctcr_id>
6451

> <supplier_cmpd_id>
T1561

> <smiles>
CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl

> <pd_targets>
{MAPT,NPSR1,RORC,CYP3A5,AMPC,AR,NR3C1,PGR,ABCB11,LMNA,CYP3A4,ANXA1,NR3C2}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor","Transcription factor",Enzyme,Transporter,"Other nuclear protein","Ion channel","Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450
",Hydrolase,"Primary active transporter",Protease,"Other ion channel","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Nuclear hormone receptor sub
family 3","ATP-binding cassette","Cysteine protease",Annexin,"Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone recept
or subfamily 3 group C","ABCB subfamily","Cysteine protease CA clan","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A5","Nuclear hormone receptor sub
family 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear
 hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","Neuropeptide S receptor","1F. Retinoic acid-relat
ed orphans","CYP3 family","Steroid hormone receptors","ABCB subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Neuronal System",Disease,"Gene expression (Transcription)",Metabolism,"Cell Cycle","Signal Transduction","Metabolism of proteins","Transmission across Chemical Synapses","Infectious disease","RNA Po
lymerase II Transcription","Biological oxidations","Metabolism of lipids",Mitotic,"Signaling by GPCR","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal tran
smission","Leishmania infection","Generic Transcription Pathway","Phase I - Functionalization of compounds","Metabolism of steroids","M Phase","Biosynthesis of specialized proresolving mediators (SPMs
)","GPCR ligand binding",SUMOylation,"Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged 
by substrate type","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Class A
/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates 
Immune Response and Cell Migration",Xenobiotics,"RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of bile acids and bile sa
lts","Mitotic Anaphase","Biosynthesis of maresins","Peptide ligand-binding receptors","SUMOylation of intracellular receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflamma
tory cytokines production","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of mares
in-like SPMs","Formyl peptide receptors bind formyl peptides and many other ligands","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW78,"CLOBETASOL PROPIONATE",25122-46-7,25122467,"Clobetasol 17-propionate","Clobetasol 17propionate",Clobex,Dermovate,Temovate,"Clobestasol propionate","clobetasol 17-propanoate","clobetasol 17pr
opanoate","GR 2/925","CCI 4725",MLS000028708,Embeline,UNII-779619577M,UNII779619577M,"Embeline E",SMR000058745,Clobesol,CHEBI:314,SAM002564250,Prestw-781,CPD000058745,"Clobetasol propionate"}

> <pdid>
PD000810

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{32798}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 Cl  0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
   -0.0012    3.0071    0.0000 C   0  0
    1.2954    3.7612    0.0000 C   0  0
    1.2906    5.2612    0.0000 C   0  0
   -0.0108    6.0071    0.0000 C   0  0
   -1.3074    5.2530    0.0000 C   0  0
    2.5880    6.0158    0.0000 S   0  0
    2.5827    7.5158    0.0000 C   0  0
    3.8899    5.2707    0.0000 O   0  0
    3.8843    6.7705    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22937

> <plate>
PLATE 005

> <well>
E10

> <supplier_cmpd_name>
Etoricoxib

> <ctcr_id>
3914

> <supplier_cmpd_id>
T1574

> <smiles>
Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)[S](C)(=O)=O

> <pd_targets>
{PTGS2,MAPK14,PTGER2,PTGS1,ABCB11,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Oxidoreductase,Kinase,"Family A G protein-coupled receptor","Primary active transporter","Protein Kinase","Small molecule receptor (family A GPCR)","ATP-binding
 cassette","CMGC protein kinase group","Lipid-like ligand receptor (family A GPCR)","ABCB subfamily","ABCC subfamily","CMGC protein kinase MAPK family","Prostanoid receptor","CMGC protein kinase p38 s
ubfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Kinases (EC 2.7.x.x)","G protein-coupled receptors","ATP-binding cassette transporter family",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CL
K families","Prostanoid receptors","ABCB subfamily","ABCC subfamily","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,Hemostasis,"Metabolism of lipids","Innate Immune System","Infectious disease","Platelet activation","signaling and aggregation","Biosynthesis of specialized proreso
lving mediators (SPMs)","Toll-like Receptor Cascades","Leishmania infection","Fatty acid metabolism","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","Biosynthesis of DPA-derive
d SPMs","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Arachidonic acid metabolism","Bile acid and bile salt metabolism","Platelet degranulation","Biosynthesis of DPA
n-3 SPMs","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Synthesis of bile 
acids and bile salts","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear ev
ents mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"2,3'-Bipyridine, 5-chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-","2,3'Bipyridine, 5chloro6'methyl3(4(methylsulfonyl)phenyl)",Etoricoxib,202409-33-4,202409334,Arcoxia,Algix,Tauxib,Nucoxia,MK-0663,M
K0663,"5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine","5Chloro6'methyl3(4(methylsulfonyl)phenyl)2,3'bipyridine",MK-663,MK663,"MK 0663",5-chloro-6'-methyl-3-(4-(methyls,5chloro6'methy
l3(4(methyls,T1574,Prestw-1408}

> <pdid>
PD009436

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{123619}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
   -0.5529  -10.3163    0.0000 C   0  0
    0.0576   -8.9462    0.0000 N   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 N   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7533   -0.1515    0.0000 N   0  0
   -5.1808    0.3090    0.0000 C   0  0
   -3.4388   -1.6182    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.8174  -11.3750    0.0000 N   0  3
    0.3254  -11.5292    0.0000 O   0  5
    2.6966  -12.5904    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  2  0
 17  9  1  0
  3 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22938

> <plate>
PLATE 005

> <well>
E11

> <supplier_cmpd_name>
Nizatidine

> <ctcr_id>
6396

> <supplier_cmpd_id>
T1575

> <smiles>
CNC(/NCCSCc1csc(CN(C)C)n1)=C\[N+]([O-])=O

> <pd_targets>
{ACHE,HRH2}

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

> <pathway_chembl>
{Enzymes,Receptors,"Acetylcholine turnover","G protein-coupled receptors","Histamine receptors"}

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

> <broad_targets>
{HRH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{nizatidine,76963-41-2,76963412,Axid,Acinon,Zanizal,Nizax,LY-139037,LY139037,Niaztidine,Nizatidinum,Nizatidina,Nizatidine-d3,Nizatidined3,ZE-101,ZE101,ZL-101,ZL101,SMR000466384,"Acinon (TN)","Axid (TN
)",CHEBI:7601,MFCD00865660,NCGC00016934-01,NCGC0001693401,CAS-76963-41-2,CAS76963412,Prestwick2_000921,Prestwick2000921,Prestwick2-000921,"Prestwick2 000921",SCHEMBL769,SAM001246752,1505985,CPD0004663
84,NIZATIDINE}

> <pdid>
PD003067

> <targets>
{}

> <classes>
{"H2 antagonist",antiulcer}

> <pubchem_cids>
{3033637}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 12  0  0  0  0            999 V2000
    8.8933   -2.6293    0.0000 H   0  3
    6.3933   -2.6293    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8891   -6.7578    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22939

> <plate>
PLATE 005

> <well>
F2

> <supplier_cmpd_name>
Pargyline hydrochloride

> <ctcr_id>
5871

> <supplier_cmpd_id>
T1578

> <smiles>
[H+].[Cl-].CN(CC#C)Cc1ccccc1

> <pd_targets>
{MAOB,MAOA,ALDH2,TSHR,LMNA,ADRA1A,CYP3A4,ALDH1A1,BLM,PYCR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)",
"Cytochrome P450 family 3","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 3A","Adrenergic receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Catecholamine turnover","1.-.-.- Oxidoreductases","G protein-coupled receptors","Cytochrome P450","Glycoprotein hormone receptors",Adrenoceptors,"CYP3 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Cell Cycle","Signal Transduction","DNA Repair","Biological oxidations","Transmission across Chemical Synapses","Infectious disease",Mitotic,"Signaling by GPCR","
Metabolism of lipids","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Neurotransmitter clearance","Leishmania infection","M Pha
se","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","Glutamate and glutamine metabolism","Amine Oxidase reactions","Serotonin clearance fro
m the synaptic cleft","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","HDR thro
ugh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Metabolism of serotonin","Anti-inflammatory response fa
vouring Leishmania parasite infection","Mitotic Anaphase","Amine ligand-binding receptors","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory c
ytokines production","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation"
,"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{AKOS015901137,"Pargyline hydrochloride",306-07-0,306070,"N-Methyl-N-propargylbenzylamine hydrochloride","NMethylNpropargylbenzylamine hydrochloride","Pargyline HCl",Eutonyl-ten,Eutonylten,"N-benzyl-N
-methylprop-2-yn-1-amine hydrochloride","NbenzylNmethylprop2yn1amine hydrochloride","N-Methyl-N-2-propynylbenzylamine hydrochloride","NMethylN2propynylbenzylamine hydrochloride",Par,T0300,1500462,Pres
tw-183,Pargyline,"PARGYLINE HYDROCHLORIDE"}

> <pdid>
PD009438

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{657188,9373}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 N   0  0
    5.4984   -5.5497    0.0000 N   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    2.9105   -6.2349    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 11 16  1  0
  7 17  1  0
 17 18  2  0
 18  4  1  0
  5 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  2  0
 21 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22940

> <plate>
PLATE 005

> <well>
F3

> <supplier_cmpd_name>
CH 223191

> <ctcr_id>
11704

> <supplier_cmpd_id>
T2448

> <smiles>
O=C(Nc1c(cc(/N=N/c2c(cccc2)C)cc1)C)c1n(ncc1)C

> <pd_targets>
{AHR2}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{AHR}

> <broad_moa>
{"aryl hydrocarbon receptor antagonist"}

> <synonyms>
{CH-223191,CH223191,301326-22-7,301326227,"CH 223191",UNII-HYE7315Z4C,UNIIHYE7315Z4C,HYE7315Z4C,CHEMBL1743245,"AhR Antagonist",2-methyl-N-(2-methyl-4-(2-methylphenyl)azophenyl)-3-pyrazolecarboxamide,2
methylN(2methyl4(2methylphenyl)azophenyl)3pyrazolecarboxamide,"2-Methyl-2H-pyrazole-3-carboxylic acid (2-methyl-4-o-tolylazo-phenyl)","2Methyl2Hpyrazole3carboxylic acid (2methyl4otolylazophenyl)",T244
8}

> <pdid>
PD012824

> <targets>
{AhR}

> <classes>
{Metabolism}

> <pubchem_cids>
{3091786}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 Cl  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 C   0  0
   -3.8979    3.7504    0.0000 S   0  0
   -5.1966    3.0000    0.0000 N   0  0
   -3.8988    5.2504    0.0000 O   0  0
   -5.1973    4.4998    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22941

> <plate>
PLATE 005

> <well>
F4

> <supplier_cmpd_name>
Metolazone

> <ctcr_id>
2857

> <supplier_cmpd_id>
T1585

> <smiles>
CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)[S](N)(=O)=O

> <pd_targets>
{CYP3A4,ALDH1A1,PMP22,NFKB1,HSD17B10,CA7,KDM4E,HPGD,SLC12A3,LMNA,BLM}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Epigenetic regulator",Transporter,"Other nuclear protein","Cytochrome P450",Oxidoreductase,Lyase,Eraser,"Electrochemical transporter","Cytochr
ome P450 family 3","Lysine demethylase","SLC superfamily of solute carriers","Cytochrome P450 family 3A","Jumonji domain-containing","SLC12 family of cation-coupled chloride transporters","Cytochrome 
P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","Carbonic anhydrases","Chromatin modifying enzymes","Eicosanoid turnover","SLC superfamily of solute carriers","CYP3 family","1.14.11.- Histone demethylases","P
rostaglandin synthases","SLC12 family of cation-coupled chloride transporters"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Immune System",Disease,"Cell Cycle","DNA Repair","Metabolism of lipids","Biological oxidations","Nervous system development","Cytokine Signaling in Immune system",
"Metabolism of amino acids and derivatives","Reversible hydration of carbon dioxide","Disorders of transmembrane transporters",Mitotic,"DNA Double-Strand Break Repair","Biosynthesis of specialized pro
resolving mediators (SPMs)","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Signaling by Interleukins","Branched-chain amino acid catabolis
m","SLC transporter disorders","M Phase","Homology Directed Repair","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Interleukin-1 family signaling","Defective SLC12A3 causes Gitelman syndrome 
(GS)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of maresins","Interleukin-1 signaling","Biosynthesis of D-series reso
lvins","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassembly","Homologous D
NA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{SLC12A3}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{metolazone,17560-51-9,17560519,Zaroxolyn,Diulo,Mykrox,Microx,Metalozone,Metenix,Oldren,Metolazona,Metolazonum,"Metolazonum (INN-Latin)","Metolazonum (INNLatin)","Metolazona (INN-Spanish)","Metolazona
 (INNSpanish)","SR 720-22","SR 72022",SR-720-22,SR72022,"Metolazone (Zaroxolyn)",2-Methyl-3-o-tolyl-6-sulfamyl-7,2Methyl3otolyl6sulfamyl7,T1585,2300325,Prestw-112,Metolazone,METOLAZONE}

> <pdid>
PD000048

> <targets>
{Thrombin}

> <classes>
{antihypertensive,diuretic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4170}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 27  0  0  0  0            999 V2000
   11.5113   -4.1283    0.0000 H   0  3
    9.0113   -4.1283    0.0000 Cl  0  5
   -0.0237   -4.5183    0.0000 C   0  0
    1.2747   -3.7673    0.0000 C   0  0
    1.2744   -2.2664    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.6015   -3.0012    0.0000 C   0  0
    1.7362   -3.5025    0.0000 O   0  0
    3.9021   -3.7502    0.0000 O   0  0
    3.9048   -5.2510    0.0000 C   0  0
    5.2054   -5.9999    0.0000 C   0  0
    5.2080   -7.5007    0.0000 N   0  0
    6.5087   -8.2497    0.0000 C   0  0
    6.5113   -9.7497    0.0000 C   0  0
    3.9109   -8.2557    0.0000 C   0  0
    3.9153   -9.7557    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7507    0.0000 C   0  0
    5.1977   -1.5013    0.0000 C   0  0
    6.4971   -0.7520    0.0000 C   0  0
    6.4979    0.7480    0.0000 C   0  0
    5.1992    1.4987    0.0000 C   0  0
    3.8998    0.7493    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22942

> <plate>
PLATE 005

> <well>
F5

> <supplier_cmpd_name>
Proadifen hydrochloride

> <ctcr_id>
4563

> <supplier_cmpd_id>
T1597

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

> <pd_targets>
{SIGMAR1,LMNA,NFKB1,CYP2C19,CYP1A2,CYP1A1,CYP2D6,CYP3A4,TSHR,AOX1,NR1I2,CYP2C9,SCN1A,SCN2A,SCN3A,CHRM1,CYP2B1,HSD17B10,KDM4E,KMT2A,MEN1,BLM,NPSR1,PMP22,MTOR}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Other cytosolic protein",Enzyme,"Transcription factor","Ion channel","Epigenetic regulator","Unclassified protein","Cytochrome P450","Family A G protein-c
oupled receptor",Oxidoreductase,"Nuclear receptor","Voltage-gated ion channel",Eraser,Reader,Kinase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Peptide receptor (
family A GPCR)","Nuclear hormone receptor subfamily 1","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Lysine demethylase",Bromodomain,"Protein Kinase","Cytochrome P450 famil
y 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group I","Monoamine receptor","Cytochrome P450 f
amily 2B","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 2B1","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical pro
tein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Sigma receptors","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","CYP2 fami
ly: drug metabolising subset","CYP1 family","CYP3 family","Glycoprotein hormone receptors","1I. Vitamin D receptor-like receptors","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylase
s","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Immune System",Metabolism,"Metabolism of proteins","Signal Transduction","DNA Repair","Developmental Biology","Gene expression (Transcription)","Infectious disease",Mitotic,"Cyt
okine Signaling in Immune system","Biological oxidations","Metabolism of lipids","Metabolism of vitamins and cofactors","Post-translational protein modification","Signaling by GPCR","Metabolism of ami
no acids and derivatives","DNA Double-Strand Break Repair","Nervous system development","RNA Polymerase II Transcription","SARS-CoV Infections","M Phase","Signaling by Interleukins","Phase I - Functio
nalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Metabolism of water-soluble vitamins and cofactors",SUMOylation,"GPCR ligand binding","Bran
ched-chain amino acid catabolism","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Potential therapeutics for SARS","Mitotic
 Metaphase and Anaphase","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Vitamins B6 activ
ation to pyridoxal phosphate","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcri
ptional Regulation by TP53","Mitotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of int
racellular receptors","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 ac
tivation","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Muscarini
c acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologo
us DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{NOS1}

> <broad_moa>
{"nitric oxide synthase inhibitor"}

> <synonyms>
{"Proadifen hydrochloride",62-68-0,62680,"Proadifen HCl","Proadifen (hydrochloride)",Propyladiphenin,"SKF-525A hydrochloride","SKF525A hydrochloride","SK&F 525-A","SK&F 525A","SKF 525A","RP 5171","Pro
adifen hydrochloride (USAN)",UNII-30624AA6X2,UNII30624AA6X2,"U 5446",2-Diethylaminoeth,2Diethylaminoeth,T1597,1502084,Prestw-778,"PROADIFEN HYDROCHLORIDE"}

> <pdid>
PD013312

> <targets>
{}

> <classes>
{"cytochrome P450 inhibitor","Ca antagonist"}

> <pubchem_cids>
{44371617,65341,74764380}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6983    3.7390    0.0000 S   0  0
  -11.6978    5.2390    0.0000 O   0  0
  -12.9970    4.4896    0.0000 O   0  0
  -12.9985    2.9894    0.0000 N   0  0
  -14.2982    3.7398    0.0000 C   0  0
  -14.2978    5.2398    0.0000 O   0  0
  -15.5984    2.9902    0.0000 N   0  0
  -16.8982    3.7405    0.0000 C   0  0
  -18.1988    2.9932    0.0000 C   0  0
  -19.4964    3.7458    0.0000 C   0  0
  -19.4934    5.2458    0.0000 C   0  0
  -18.1928    5.9932    0.0000 C   0  0
  -16.8953    5.2406    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22943

> <plate>
PLATE 005

> <well>
F6

> <supplier_cmpd_name>
Glipizide

> <ctcr_id>
1879

> <supplier_cmpd_id>
T1603

> <smiles>
Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3

> <pd_targets>
{CYP3A4,MAPT,BLM,CYP2C9,NFKB1,TSHR,LMNA,AMPC,ABCC8,KCNJ11,PPARG}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor","Other nuclear protein","Ion channel",Transporter,"Transcription factor","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Voltag
e-gated ion channel","Primary active transporter","Nuclear receptor","Cytochrome P450 family 3","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Potassium channels","ATP-binding cassette
","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Glycohormone receptor","Inwardly rectifying potassium channel","ABCC subfamily","Nuclear hormone recep
tor subfamily 1 group C","Cytochrome P450 3A4","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group C member 3"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter family","Nuclear hormone receptors","CYP3 family","CYP2 family: drug metabolising subs
et","Glycoprotein hormone receptors","ABCC subfamily","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)","Metabolism of lipids","Transmission across Chemical Synapses","DNA Double-Strand Brea
k Repair","Biological oxidations","Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Disorders of transmembrane transporters","RNA Polymerase II Transcription","Biosynthesis of specia
lized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Phase I - Functionalization of compounds","Signaling by Interleukins"
,"Leishmania infection","M Phase","ABC transporter disorders","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","HDR through Hom
ologous Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Interleukin-1 family signaling","Leishmania parasite growth and survival","Mitotic Metapha
se and Anaphase","Defective ABCC8 can cause hypo- and hyper-glycemias","Transcriptional Regulation by MECP2","Biosynthesis of maresins","Post NMDA receptor activation events","HDR through Homologous R
ecombination (HRR)",Xenobiotics,"Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","MECP2 regulates transcription factors","Biosynthesis 
of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","ADORA2B mediated anti-infl
ammatory cytokines production","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ABCC8,KCNJ10,KCNJ11,PPARG}

> <broad_moa>
{sulfonylurea}

> <synonyms>
{909461,glipizide,29094-61-9,29094619,Glucotrol,Glydiazinamide,Melizide,Glibenese,Glucozide,Glupizide,Sucrazide,Dipazide,Glupitel,Mindiab,Minidiab,Minodiab,Napizide,Ozidia,"Glucotrol XL",Glibetin,Gluc
olip,Aldiab,Digrin,Glican,Glidiab,Glipid,Minidab,Glyde,Gluco-,Gluco,T1603,SAM002564210,Prestw-131,Glipizide,CPD000058455}

> <pdid>
PD000414

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3478}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    8.2751   -4.8006    0.0000 O   0  0
    6.9736   -5.5462    0.0000 C   0  0  1  0  0  0
    5.6766   -4.7910    0.0000 C   0  0
    5.6812   -3.2902    0.0000 C   0  0
    4.3895   -2.5380    0.0000 C   0  0  2  0  0  0
    4.0035   -1.0885    0.0000 C   0  0  2  0  0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.9400   -2.9240    0.0000 C   0  0
    2.1718   -4.2123    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.7397    0.2193    0.0000 C   0  0
    4.2416    1.6213    0.0000 C   0  0
    5.2155    2.7621    0.0000 C   0  0
    6.6905    2.4891    0.0000 C   0  0
    7.6644    3.6300    0.0000 O   0  0
    7.1915    1.0753    0.0000 C   0  0
    6.2177   -0.0656    0.0000 C   0  0
    6.9690   -7.0470    0.0000 C   0  0
    5.6687   -7.7950    0.0000 C   0  0
    5.6662   -9.2949    0.0000 C   0  0
    6.9639  -10.0471    0.0000 C   0  0
    6.9614  -11.5471    0.0000 F   0  0
    8.2642   -9.2993    0.0000 C   0  0
    8.2668   -7.7993    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  6 17  1  6
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22944

> <plate>
PLATE 005

> <well>
F7

> <supplier_cmpd_name>
Ezetimibe

> <ctcr_id>
4942

> <supplier_cmpd_id>
T1593

> <smiles>
O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4

> <pd_targets>
{NPSR1,RORC,NPC1L1,ABCB11,SOAT1,ANPEP,LMNA,CYP3A4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Other membrane protein",Transporter,Enzyme,"Other nuclear protein","Family A G protein-coupled receptor","Nuclear receptor","Primary active transporter",Tr
ansferase,Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Metallo protease","Cytochrome P450 family 3","Short peptide recep
tor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Metallo protease MAE clan","Cytochrome P450 family 3A","Neuropeptide receptor","Nuclear hormone receptor subfamily
 1 group F member 3","Metallo protease M1 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Peptidases and proteinases","C
ytochrome P450","Neuropeptide S receptor","1F. Retinoic acid-related orphans","SLC65 NPC-type cholesterol transporters","ABCB subfamily","MA: Metallo (M) Peptidases","CYP3 family","M1: Aminopeptidase 
N"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Digestion and absorption",Metabolism,"Transport of small molecules","Immune System","Cell Cycle","Infectious disease","RNA Polymerase II Transcription","Int
estinal absorption","Metabolism of lipids","Plasma lipoprotein assembly",remodeling,"and clearance","Innate Immune System",Mitotic,"Leishmania infection","Generic Transcription Pathway","Intestinal li
pid absorption","Metabolism of steroids","Plasma lipoprotein clearance","Neutrophil degranulation","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and
 survival","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","LDL clearance","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Anti-inflammatory response fa
vouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","Mitotic Anaphase","Biosynthesis of maresins","ADORA2B mediated ant
i-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{ANPEP,NPC1L1,SOAT1}

> <broad_moa>
{"cholesterol inhibitor","Niemann-Pick C1-like 1 protein antagonist"}

> <synonyms>
{Ezetimibe,163222-33-1,163222331,Zetia,Ezetrol,Ezedoc,"Sch 58235",SCH-58235,SCH58235,UNII-EOR26LQQ24,UNIIEOR26LQQ24,"Ezetimibe (Zetia)",EOR26LQQ24,CHEBI:49040,DSSTox_CID_24223,DSSToxCID24223,DSSTox-CI
D-24223,"DSSTox CID 24223",DSSTox_RID_80127,DSSToxRID80127,DSSTox-RID-80127,"DSSTox RID 80127",DSSTox_GSID_44223,DSSToxGSID44223,DSSTox-GSID-44223,"DSSTox GSID 44223",Zient,"(-)-Sch 58235","()Sch 5823
5",SMR000466334,CAS-163222-33-1,CAS163222331,SAM001246623,CPD000466334}

> <pdid>
PD000569

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{150311}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 44 48  0  0  1  0            999 V2000
  -10.4511    7.0140    0.0000 N   0  0
  -10.5324    5.5162    0.0000 C   0  0
   -9.2757    4.6973    0.0000 O   0  0
  -11.8711    4.8378    0.0000 C   0  0
  -13.1290    5.6549    0.0000 C   0  0
  -14.4656    4.9741    0.0000 C   0  0
  -14.5443    3.4762    0.0000 C   0  0
  -13.2901    2.6625    0.0000 N   0  3
  -11.9498    3.3398    0.0000 C   0  0
  -13.2559    1.1621    0.0000 C   0  0  2  0  0  0
  -12.0226    0.3084    0.0000 O   0  0
  -12.4667   -1.1111    0.0000 C   0  0  2  0  0  0
  -11.5546   -2.3030    0.0000 C   0  0
  -10.0662   -2.1100    0.0000 O   0  0
   -9.1542   -3.3018    0.0000 P   0  0
   -9.7305   -4.6867    0.0000 O   0  5
  -10.6416   -3.4954    0.0000 O   0  0
   -7.6658   -3.1088    0.0000 O   0  0
   -6.7537   -4.3007    0.0000 P   0  0
   -7.3300   -5.6856    0.0000 O   0  0
   -8.2412   -4.4943    0.0000 O   0  0
   -5.2654   -4.1077    0.0000 O   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    0.0000 O   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
    0.8417   -6.2564    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -2.1080   -7.6698    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  -13.9530   -1.1627    0.0000 C   0  0  1  0  0  0
  -14.7995   -2.4010    0.0000 O   0  0
  -14.4490    0.2530    0.0000 C   0  0  1  0  0  0
  -15.8858    0.6838    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10  8  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 24  1  0
 29 30  1  6
 26 31  1  1
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 31  1  0
 40 34  1  0
 12 41  1  0
 41 42  1  1
 41 43  1  0
 43 10  1  0
 43 44  1  1
M  CHG  2   8   1  16  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22945

> <plate>
PLATE 005

> <well>
F8

> <supplier_cmpd_name>
Cozymase

> <ctcr_id>
264

> <supplier_cmpd_id>
T1609

> <smiles>
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

> <pd_targets>
{CTBP1,TRPM2,P2RY11}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Voltage-gated ion channel","Family A G protein-coupled receptor","Transient receptor potential channel","Small molecule receptor (family A GPCR)","Nucleotide-like r
eceptor (family A GPCR)","Purine receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","G protein-coupled receptors","Transient Receptor Potential channels","P2Y receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Transport of small molecules",Disease,"Post-translational protein modification","Ion channel transport","Infectious disease",SUMOylation,"Stimuli-sensing channels","Leishman
ia infection","SUMO E3 ligases SUMOylate target proteins","TRP channels","Leishmania parasite growth and survival","SUMOylation of transcription cofactors","Anti-inflammatory response favouring Leishm
ania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NAD+,53-84-9,53849,"coenzyme I",beta-NAD,betaNAD,"nicotinamide adenine dinucleotide",beta-NAD+,betaNAD+,"Codehydrase I","diphosphopyridine nucleotide","beta-Diphosphopyridine nucleotide","betaDiphosp
hopyridine nucleotide","Cozymase I","Codehydrogenase I","beta-nicotinamide adenine dinucleotide","betanicotinamide adenine dinucleotide",Enz,T1609,1500419,Prestw-741,Cozymase,NADIDE,Nadide}

> <pdid>
PD001848

> <targets>
{}

> <classes>
{"alcohol and narcotic antagonist"}

> <pubchem_cids>
{5892,73415790,10897651,5288979}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    6.4978   -0.7598    0.0000 C   0  0
    7.7965   -1.5121    0.0000 C   0  0
    7.7953   -3.0129    0.0000 C   0  0
    6.4955   -3.7615    0.0000 C   0  0
    9.0940   -3.7652    0.0000 C   0  0
   10.3953   -3.0174    0.0000 C   0  0
   10.3979   -1.5174    0.0000 O   0  0
   11.6933   -3.7693    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22946

> <plate>
PLATE 005

> <well>
F9

> <supplier_cmpd_name>
Isotretinoin

> <ctcr_id>
7116

> <supplier_cmpd_id>
T1611

> <smiles>
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{"9,13-Di-cis-retinoic acid","9,13Dicisretinoic acid","9-cis,13-cis-Retinoic acid","9cis,13cisRetinoic acid","9,13-cis-retinoate","9,13cisretinoate","9,13-di-cis-RA","9,13dicisRA",5352-74-9,5352749,"9
,13-Retinoic acid","9,13Retinoic acid",MFCD00079542,dcVA,"9,13-cis-retinoic acid","9,13cisretinoic acid","9-cis,13-cis-retinoate","9cis,13cisretinoate","9,13-cis-vitamin-A-acid","9,13cisvitaminAacid",
SCHEMBL445176,9,13-ci,13ci,S1379,Isotretinoin}

> <pdid>
PD001430

> <targets>
{Hydroxylase,Autophagy,Endogenous Metabolite,RAR/RXR}

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

> <pubchem_cids>
{6419708}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 12  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26  2  1  0
 26 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22947

> <plate>
PLATE 005

> <well>
F10

> <supplier_cmpd_name>
Hydrocortisone

> <ctcr_id>
4963

> <supplier_cmpd_id>
T1614

> <smiles>
C[C@]12CCC(=O)C=C1CCC3C4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)C23

> <pd_targets>
{SHBG,HIF1A,HSD17B10,CHRM1,NR3C2,NR3C1,SERPINA6,ARHGAP35,NFKB1,MAPT,CYP3A4,ANXA1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein","Ion channel",Protease,Oxidoreductase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochro
me P450","Other ion channel","Cysteine protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3",Annexin,"Cysteine protease CA clan","Monoam
ine receptor","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","Cysteine protease C1A family","Acetylcholine receptor","Nuclear hormone receptor subfamily 3 group C member 2"
,"Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","Steroid hormone receptors","CYP3 family","3C. 3-Ketosteroid recep
tors"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Signal Transduction","Metabolism of proteins","Gene expression (Transcription)","Developmental Biology","Immune System","Neuronal System","Cellula
r responses to stress","Metabolism of amino acids and derivatives","Signaling by GPCR","Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids","Nervous syste
m development","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Cellular response to hypoxia","Branched-chain amino acid catabolism","GPCR ligand binding",SUMOylation,"Ge
neric Transcription Pathway","Metabolism of steroids","Axon guidance","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proreso
lving mediators (SPMs)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated tra
nscription","Metabolism of steroid hormones","Semaphorin interactions","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Amine
 ligand-binding receptors","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Glucocorticoid biosynthesis","Sema4D in semaphorin
 signaling","Interleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of maresins","Peptide ligand-binding receptors","Muscarinic acetylcholine receptors","Sema4D mediated inhibit
ion of cell attachment and migration","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Formyl peptide receptors bind formyl p
eptides and many other ligands"}

> <broad_targets>
{ANXA1,NOS2,NR3C1,NR3C2}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{SR-05000001538,SR05000001538,Spectrum_001283,Spectrum001283,Spectrum-001283,"Spectrum 001283",Spectrum2_000312,Spectrum2000312,Spectrum2-000312,"Spectrum2 000312",Spectrum3_001244,Spectrum3001244,Spe
ctrum3-001244,"Spectrum3 001244",Spectrum4_001812,Spectrum4001812,Spectrum4-001812,"Spectrum4 001812",Spectrum5_000543,Spectrum5000543,Spectrum5-000543,"Spectrum5 000543",BSPBio_002748,BSPBio002748,BS
PBio-002748,"BSPBio 002748",KBioGR_002448,KBioGR002448,KBioGR-002448,"KBioGR 002448",KBioSS_001763,KBioSS001763,KBioSS-001763,"KBioSS 001763",SPECTRUM300024,DivK1c_000472,DivK1c000472,DivK1c-000472,"D
ivK1c 000472",SPBio_000304,SPBio000304,SPBio-000304,"SPBio 000304",SCHEMBL1688689,HMS501H14,KBio1_000472,KBio1000472,KBio1-000472,"KBio1 000472",KBio2_001763,KBio2001763,KBio2-001763,"KBio2 001763",KB
io2_,KBio2,KBio2-,300024,HYDROCORTISONE}

> <pdid>
PD002049

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

> <classes>
{glucocorticoid,antiinflammatory,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320346}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 35  0  0  1  0            999 V2000
    9.0926   -3.7747    0.0000 C   0  0
    7.7959   -3.0206    0.0000 C   0  0
    6.4933   -3.7660    0.0000 O   0  0
    5.1959   -3.0115    0.0000 C   0  0
    5.2011   -1.5115    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  3
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  3
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0  1  0  0  0
    5.5002  -10.7372    0.0000 C   0  0
    5.7982  -12.2073    0.0000 O   0  0
    4.0780  -10.2606    0.0000 O   0  0
   12.8933   -3.4790    0.0000 O   0  5
   12.8933   -4.9790    0.0000 C   0  0
   11.5940   -5.7286    0.0000 O   0  0
   14.1932   -5.7290    0.0000 C   0  0
   15.4932   -4.9790    0.0000 C   0  0
   15.4947   -3.4782    0.0000 C   0  0
   14.1961   -2.7274    0.0000 O   0  5
   16.7939   -2.7286    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  1
 25 26  1  0
 25 27  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
M  CHG  4  15   1  20   1  28  -1  34  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22948

> <plate>
PLATE 005

> <well>
F11

> <supplier_cmpd_name>
Enalapril Maleate

> <ctcr_id>
5129

> <supplier_cmpd_id>
T6486

> <smiles>
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)[NH+]2CCC[C@H]2C(O)=O.[O-]C(=O)\C=C/C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Feliberal,Hipoartel,"Enalapril maleate",76095-16-4,76095164,"76095 16 4",Renitec,Glioten,Vasotec,Baripril,Benalapril,Crinoren,Innovace,Naprilene,Renivace,Dabonal,Enapren,Xanef,"Enalapril maleate salt
","Enalapril (maleate)",UNII-9O25354,UNII9O25354,1501214,Prestw-314,"ENALAPRIL MALEATE"}

> <pdid>

> <targets>
{}

> <classes>
{antihypertensive,"ACE inhibitor"}

> <pubchem_cids>
{5388961,11145434}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 46 49  0  0  0  0            999 V2000
    7.7889    3.0105    0.0000 C   0  0
    6.4891    3.7593    0.0000 C   0  0
    6.4882    5.2593    0.0000 C   0  0
    5.1896    3.0084    0.0000 C   0  0
    3.8883    3.7562    0.0000 N   0  0
    2.5924    3.0008    0.0000 C   0  0
    1.2903    3.7455    0.0000 C   0  0
    1.2841    5.2455    0.0000 C   0  0
    2.5800    6.0008    0.0000 N   0  0
    3.8821    5.2562    0.0000 C   0  0
    5.1781    6.0115    0.0000 O   0  0
    5.1937    1.5076    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    6.4950    0.7599    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4060   -2.9850    0.0000 C   0  0
   11.7081   -3.7313    0.0000 C   0  0
   11.7160   -5.2313    0.0000 C   0  0
   13.0189   -5.9745    0.0000 C   0  0
   14.3140   -5.2178    0.0000 C   0  0
   14.3062   -3.7178    0.0000 C   0  0
   13.0033   -2.9745    0.0000 C   0  0
   11.6990   -0.7319    0.0000 N   0  0
   11.6978    0.7689    0.0000 C   0  0
   10.3979    1.5175    0.0000 O   0  0
   12.9964    1.5212    0.0000 C   0  0
   12.9953    3.0220    0.0000 O   0  0
   14.2939    3.7743    0.0000 C   0  0
   14.2949    5.2743    0.0000 C   0  0
   12.9964    6.0252    0.0000 C   0  0
   15.5944    6.0235    0.0000 C   0  0
   16.8930    5.2727    0.0000 C   0  0
   16.8921    3.7727    0.0000 C   0  0
   15.5926    3.0235    0.0000 C   0  0
   15.5917    1.5235    0.0000 C   0  0
    5.2026   -1.4971    0.0000 C   0  0
    5.2083   -2.9979    0.0000 C   0  0
    3.9137   -3.7556    0.0000 C   0  0
    3.9224   -5.2556    0.0000 C   0  0
    5.2258   -5.9980    0.0000 C   0  0
    6.5205   -5.2404    0.0000 C   0  0
    6.5117   -3.7404    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 32  1  0
 38 39  1  0
 15 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22949

> <plate>
PLATE 005

> <well>
G2

> <supplier_cmpd_name>
Lopinavir

> <ctcr_id>
4512

> <supplier_cmpd_id>
T1623

> <smiles>
CC(C)C(N1CCCNC1=O)C(=O)NC(CC(O)C(Cc2ccccc2)NC(=O)COc3c(C)cccc3C)Cc4ccccc4

> <pd_targets>
{POL,"HIV-1 PROTEASE",CYP3A4,PROTEASE,ZMPSTE24,REP,ABCB11,KCNH2,RORC,ABCB1,ABCC4,ABCC3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Ion channel","Transcription factor",Protease,"Cytochrome P450",Transferase,"Primary active transporter","Voltage-gated ion channel","Nuclear receptor","Aspa
rtic protease","Cytochrome P450 family 3","Cysteine protease","Metallo protease","ATP-binding cassette","Potassium channels","Nuclear hormone receptor subfamily 1","Aspartic protease AA clan","Cytochr
ome P450 family 3A","Cysteine protease PAC clan","Metallo protease MAE clan","ABCB subfamily","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 1 group F","ABCC subfamily","Asparti
c protease A2A subfamily","Cytochrome P450 3A4","Cysteine protease C3A subfamily","Metallo protease M48A subfamily","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Transporters,"Ion channels",Receptors,"Cytochrome P450","Anti-infective targets","ATP-binding cassette transporter family","Voltage-gated ion channels","Nuclear hormon
e receptors","CYP3 family","Viral protein targets","ABCB subfamily","Potassium channels","1F. Retinoic acid-related orphans","ABCC subfamily","Coronavirus (CoV) proteins","Voltage-gated potassium chan
nels"}

> <pathway_reactome>
{Metabolism,Disease,"Muscle contraction","Gene expression (Transcription)",Hemostasis,"Metabolism of lipids","Infectious disease","Cardiac conduction","RNA Polymerase II Transcription","Abacavir trans
port and metabolism","Platelet activation","signaling and aggregation","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Metabolism of steroids","Phase 3 - rapid repol
arisation","Generic Transcription Pathway","Abacavir transmembrane transport","Response to elevated platelet cytosolic Ca2+","Biosynthesis of DHA-derived SPMs","SARS-CoV-2 Infection","Bile acid and bi
le salt metabolism","Transcriptional regulation by RUNX3","SARS-CoV-1 Infection","Platelet degranulation","Biosynthesis of maresins","SARS-CoV-2 Genome Replication and Transcription","Synthesis of bil
e acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","SARS-CoV-1 Genome Replication and Transcription","Recycling of bile acids and salts","Biosynthesis of maresin-like SPMs","
Replication of the SARS-CoV-2 genome","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{192725-17-0,192725170,Lopinavir-(d8),Lopinavir(d8),"Lopinavir (2R) Epimer",SCHEMBL8171504,HMS3654D21,1217628-64-2,1217628642,1322625-54-6,1322625546,BCP01395,NSC740137,AKOS032960319,NSC-740137,AK-729
30,AK72930,LS-15397,LS15397,FT-0631202,FT0631202,"ABT-378;ABT 378;ABT378 pound>>A 157378.0 pound>>A-157378.0 pound>>A1","ABT378;ABT 378;ABT378 pound>>A 157378.0 pound>>A157378.0 pound>>A1",T1623,S1380
,Lopinavir}

> <pdid>
PD009457

> <targets>
{"HIV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{3817}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 10  9  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 N   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7992    0.0004    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22950

> <plate>
PLATE 005

> <well>
G3

> <supplier_cmpd_name>
Tiopronin

> <ctcr_id>
3522

> <supplier_cmpd_id>
T1630

> <smiles>
CC(S)C(=O)NCC(O)=O

> <pd_targets>
{ACE,MAPT,TDP1,ALDH1A1,LMNA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Other nuclear protein",Protease,Hydrolase,Oxidoreductase,"Metallo protease","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins","Neuronal System","DNA Repair",Metabolism,"Cell Cycle","Peptide hormone metabolism","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Biological oxida
tions",Mitotic,"Metabolism of Angiotensinogen to Angiotensins","Neurotransmitter receptors and postsynaptic signal transmission","Nonhomologous End-Joining (NHEJ)","Phase I - Functionalization of comp
ounds","M Phase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Mitotic Metaphase and Anaphase","Post NMDA receptor activation events","Mitotic Anaphase","Activation of AM
PK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"chelating agent","reducing agent"}

> <synonyms>
{1953-02-2,1953022,N-(2-Mercaptopropionyl)glycine,N(2Mercaptopropionyl)glycine,Acadione,Captimer,Thiopronine,Mucolysin,Capen,Epatiol,Thiola,Thiosol,"2-(2-sulfanylpropanoylamino)acetic acid","2(2sulfan
ylpropanoylamino)acetic acid","Tiopronin (Thiola)","Glycine, N-(2-mercapto-1-oxopropyl)-","Glycine, N(2mercapto1oxopropyl)","A-MERCAPTOPROPIONYL GL","AMERCAPTOPROPIONYL GL",T1630,S2062,Tiopronin}

> <pdid>
PD000147

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5483}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1972   -1.5121    0.0000 C   0  0
    6.4991   -0.7671    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 N   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 C   0  0
   -1.2954   -5.2488    0.0000 C   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1984    1.4977    0.0000 N   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0964    0.7413    0.0000 O   0  0
   -5.2041    2.9985    0.0000 C   0  0
   -6.5063    3.7448    0.0000 C   0  0
   -6.5120    5.2448    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 21 28  1  0
 28 17  1  0
 28 29  2  0
 29  8  1  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22951

> <plate>
PLATE 005

> <well>
G4

> <supplier_cmpd_name>
Dypyridamole

> <ctcr_id>
6477

> <supplier_cmpd_id>
T1618

> <smiles>
OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO

> <pd_targets>
{BLM,HPGD,THPO,PDE5A,PDE2A,PDE7A,PDE7B,KMT2A,MEN1,KDM4E,NPSR1,MAPT,HIF1A,LEF,CASP1,CYP2D6,PDE3A,PDE3B,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,USP2,BRCA1,HSD17B10,CASP7,ALDH1A1,GABRA1,PDE11A,ABCB1,PDE10A,I
MPA1,GNAI1,RGS12,GMNN,GAA,CYP3A4,PRUNE1,PDE4A,THRB,TSHR,CYP2C19,PMP22,ALOX15,PDE8A,PDE8B,SLC29A4,PDE1A,PDE1B,PDE1C,LMNA,NFKB1,HSP90AA1,HSP90AB1,RORC,SLC47A1,SLC22A2,SLC29A1,APEX1,CYP2C9,KEAP1,NFE2L2,P
DE4B,PDE4C,PDE4D,ATM,ABCC5,ABCC4,SLC47A2,SLC22A1,ABCB11,PDE9A,ADA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Membrane receptor","Other cytosolic protein","Transcription factor","Ion channel",Transporter,"Other nuclear protein",Phosphodiesterase,Reader,Er
aser,"Family A G protein-coupled receptor",Protease,"Cytochrome P450",Oxidoreductase,"Ligand-gated ion channel","Primary active transporter",Hydrolase,"Nuclear receptor","Electrochemical transporter",
Kinase,"Phosphodiesterase 5","Phosphodiesterase 2","Phosphodiesterase 7",Bromodomain,"Lysine demethylase","Peptide receptor (family A GPCR)","Metallo protease","Cysteine protease","Cytochrome P450 fam
ily 2","Phosphodiesterase 3","Phosphodiesterase 6","GABA-A receptor","Phosphodiesterase 11","ATP-binding cassette","Phosphodiesterase 10","Cytochrome P450 family 3","Phosphodiesterase 4","Nuclear horm
one receptor subfamily 1","Phosphodiesterase 8","SLC superfamily of solute carriers","Phosphodiesterase 1","Protein Kinase","Phosphodiesterase 5A","Phosphodiesterase 2A","Phosphodiesterase 7A","Jumonj
i domain-containing","Short peptide receptor (family A GPCR)","Metallo protease MAE clan","Cysteine protease CD clan","Cytochrome P450 family 2D","Phosphodiesterase 3A","Phosphodiesterase 6A","Cystein
e protease CA clan","Phosphodiesterase 11A","ABCB subfamily","Phosphodiesterase 10A","Cytochrome P450 family 3A","Phosphodiesterase 4A","Nuclear hormone receptor subfamily 1 group A","Glycohormone rec
eptor","Phosphodiesterase 7B","Cytochrome P450 family 2C","Phosphodiesterase 8A","Phosphodiesterase 8B","SLC28 and SLC29 families of nucleoside transporters","Phosphodiesterase 1A","Nuclear hormone re
ceptor subfamily 1 group F","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","ABCC subfamily","Neuro
peptide receptor","Metallo protease M34 family","Cysteine protease C14 family","Cytochrome P450 2D6","Cysteine protease C19 family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A 
member 2","Cytochrome P450 2C19","SLC29 Facilitative nucleoside transporter family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Other protein targets","Eicosanoid turnover","Cyclic nucleotide turnover/signalling","Chromatin modifying enzymes","G protein-coupled receptors","Peptid
ases and proteinases","Cytochrome P450","Ligand-gated ion channels","ATP-binding cassette transporter family","Inositol phosphate turnover","3.2.1.- Glycosidases","Nuclear hormone receptors","SLC supe
rfamily of solute carriers","Heat shock proteins","Kinases (EC 2.7.x.x)","Adenosine turnover","Prostaglandin synthases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","1.14.11.- Histone demethyla
ses","2.1.1.43 Histone methyltransferases (HMTs)","Neuropeptide S receptor","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","CA: Cysteine (C) Peptidases","GABA<sub>A</sub> recept
ors","ABCB subfamily","Inositol monophosphatase","CYP3 family","1A. Thyroid hormone receptors","Glycoprotein hormone receptors",Lipoxygenases,"SLC28 and SLC29 families of nucleoside transporters","1F.
 Retinoic acid-related orphans","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters",Atypical,"ABCC subfamily","C14: Caspase","C19: Ubiq
uitin-specific protease","SLC29 family","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Hemostasis,"Gene expression (Transcription)",Disease,"Neuronal System","Cellular responses to external stimuli","Programmed Cell Death","Cell Cycle","Metabolism of proteins","
Signal Transduction","Developmental Biology","Transport of small molecules","Immune System","DNA Double-Strand Break Repair","Metabolism of lipids","Platelet activation","signaling and aggregation","P
latelet homeostasis","RNA Polymerase II Transcription","Infectious disease","Transmission across Chemical Synapses","Cellular responses to stress","Biological oxidations","Metabolism of amino acids an
d derivatives",Apoptosis,"Abacavir transport and metabolism","Inositol phosphate metabolism",Mitotic,"Diseases of metabolism","Post-translational protein modification","Signaling by GPCR","Nervous sys
tem development","SLC-mediated transmembrane transport","Cytokine Signaling in Immune system","Base Excision Repair","Cell Cycle Checkpoints","Metabolism of carbohydrates","Metabolism of nucleotides",
"Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Nitric oxide stimulates guanylate cyclase","Generic Transcription Pathwa
y","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Uptake and actions of bacterial toxins","Phase I - Functionalization of comp
ounds","Branched-chain amino acid catabolism","Intrinsic Pathway for Apoptosis","Abacavir transmembrane transport","Synthesis of IP2",IP,"and Ins in the cytosol","Mitotic G1 phase and G1/S transition"
,"Diseases of carbohydrate metabolism",SUMOylation,"GPCR downstream signalling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transport of vitamins",nucleosides,"and related molecu
les","M Phase","Signaling by Interleukins","Transport of bile salts and organic acids","metal ions and amine compounds","Resolution of Abasic Sites (AP sites)","Mitotic G2-G2/M phases","G1/S DNA Damag
e Checkpoints","Glycosaminoglycan metabolism","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Nucleotide salvage","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Biosynthesis of DHA-derived SPMs","cGMP effects","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events
","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type"
,"Apoptotic factor-mediated response","Ethanol oxidation","GABA receptor activation","G1/S Transition","Glycogen storage diseases","SUMO E3 ligases SUMOylate target proteins","G alpha (s) signalling e
vents","Biosynthesis of DPA-derived SPMs","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","
Transcriptional regulation by RUNX3","Organic cation/anion/zwitterion transport","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G2/M Transition","p53-Dependent G1/S DN
A damage checkpoint","Hyaluronan metabolism","Platelet degranulation","Bile acid and bile salt metabolism","Purine salvage","G alpha (i) signalling events","HDR through Homologous Recombination (HRR)"
,"Biosynthesis of D-series resolvins","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Post
 NMDA receptor activation events","TP53 Regulates Transcription of Cell Death Genes",Xenobiotics,"Regulation of TP53 Activity","Cytochrome c-mediated apoptotic response","Activation of the pre-replica
tive complex","Glycogen storage disease type II (GAA)","Biosynthesis of maresins","SUMOylation of intracellular receptors","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Interleukin-1 signaling","R
UNX3 Regulates Immune Response and Cell Migration","Organic cation transport","PCNA-Dependent Long Patch Base Excision Repair","Centrosome maturation","p53-Dependent G1 DNA Damage Response","Hyalurona
n biosynthesis and export","Synthesis of bile acids and bile salts","Opioid Signalling","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Activati
on of AMPK downstream of NMDARs","TP53 Regulates Transcription of Caspase Activators and Caspases","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","Activation of caspases through ap
optosome-mediated cleavage","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation
","Loss of proteins required for interphase microtubule organization from the centrosome","Stabilization of p53","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","DARPP-32 events
","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","Autodegra
dation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ADA,PDE10A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE7A,PDE7B,PDE8A,PDE8B,PDE9A,SLC29A1}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{58-32-2,58322,Dipyridamol,Dipyridamine,Persantin,Dipyudamine,Persantine,Curantyl,Stimolcardio,Cardoxin,Kurantil,Stenocardil,Cardioflux,Dipiridamol,Dipyridan,Peridamol,Anginal,Apricor,Coribon,Corosan,
Coroxin,Stenocardiol,Agilease,Chilco,T1618,SAM002264609,1500259,Prestw-142,Dypyridamole,CPD000058382,DIPYRIDAMOLE,Dipyridamole}

> <pdid>
PD002363

> <targets>
{}

> <classes>
{"coronary vasodilator"}

> <pubchem_cids>
{3108}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 N   0  0
   11.5876   -0.8402    0.0000 O   0  0
   11.5876   -2.3402    0.0000 C   0  0
   10.2883   -3.0898    0.0000 O   0  0
   12.8875   -3.0902    0.0000 C   0  0
   14.1875   -2.3402    0.0000 C   0  0
   14.1890   -0.8394    0.0000 C   0  0
   12.8904   -0.0886    0.0000 O   0  0
   15.4882   -0.0898    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19  6  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22952

> <plate>
PLATE 005

> <well>
G5

> <supplier_cmpd_name>
Rosiglitazone maleate

> <ctcr_id>
6132

> <supplier_cmpd_id>
T1622

> <smiles>
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Rosiglitazone maleate",155141-29-0,155141290,Avandia,"Rosiglitazone (maleate)","BRL 49653C",BRL-49653C,BRL49653C,Avandamet,BRL-49653-C,Nyracta,"Rosiglitazone XR","Rosiglitazone Maleate (USAN)",Venvi
a,CHEBI:8892,"BRL 49653-C",SMR000471612,"Avandia (TN)",SB-20684,SB20684,T1622,SAM001246610,CPD000471612}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281055,25058199,11328950}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -2.6110  -12.0005    0.0000 S   0  0
   -1.3117  -12.7501    0.0000 O   0  0
   -2.6103  -13.5005    0.0000 O   0  0
   -3.9102  -12.7517    0.0000 N   0  0
   -3.9103  -14.2526    0.0000 C   0  0
   -2.6110  -15.0022    0.0000 O   0  0
   -5.2096  -15.0038    0.0000 N   0  0
   -5.2096  -16.5046    0.0000 C   0  0
   -6.5071  -17.2573    0.0000 C   0  0
   -6.5041  -18.7573    0.0000 C   0  0
   -5.2035  -19.5047    0.0000 C   0  0
   -3.9060  -18.7521    0.0000 C   0  0
   -3.9090  -17.2521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22953

> <plate>
PLATE 005

> <well>
G6

> <supplier_cmpd_name>
Glyburide

> <ctcr_id>
6831

> <supplier_cmpd_id>
T1634

> <smiles>
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3

> <pd_targets>
{CYP2C19,BLM,RORC,CYP2C9,ABCB11,CISD1,KCNH2,LMNA,TSHR,HIF1A,PMP22,NS1,ALD,CYP3A4,PPARG,KCNK2,MAPT,KCNJ11,ABCC9,ALDH1A1,CYP2D6,NLRP3,CHRM1,CFTR,CYP1A2,SLC22A7,SLCO1B1,SLC22A6,ABCC3,ABCC8,SLC15A1,SLC15A
2,ABCC4,SLCO2B1,KCNJ8,ABCA1,CPT1A,TRPM4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transporter,"Unclassified protein","Ion channel","Other nuclear protein","Membrane receptor","Other cytosolic protein","Cytochrome P450","Nuclear receptor","Primary acti
ve transporter","Voltage-gated ion channel","Family A G protein-coupled receptor",Oxidoreductase,"Other ion channel","Electrochemical transporter",Transferase,"Cytochrome P450 family 2","Nuclear hormo
ne receptor subfamily 1","ATP-binding cassette","Potassium channels","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Chloride channel","Cytochr
ome P450 family 1","SLC superfamily of solute carriers","Transient receptor potential channel","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Voltage-gate
d potassium channel","Glycohormone receptor","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C","Two-pore domain potassium channel","Inwardly rectifying potassium channel","Cyt
ochrome P450 family 2D","Monoamine receptor","Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 family 1A","SLC22 family of organic cation and anion transporters","SLC21/SLCO famil
y of organic anion transporting polypeptides","ABCC subfamily","SLC15 family of peptide transporters","ABCA subfamily","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","C
ytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","Nuclear hormone receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","G protein-coupled receptors","Catal
ytic receptors","Other ion channels","SLC superfamily of solute carriers","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","ABCB subfamily","Potassium channels","Glycoprotei
n hormone receptors","CYP3 family","1C. Peroxisome proliferator-activated receptors","Pattern recognition receptors","Acetylcholine receptors (muscarinic)","Chloride channels","CYP1 family","SLC22 fam
ily of organic cation and anion transporters","SLCO family of organic anion transporting polypeptides","ABCC subfamily","SLC15 family of peptide transporters","ABCA subfamily","Transient Receptor Pote
ntial channels","Voltage-gated potassium channels","Two P domain potassium channels","Inwardly rectifying potassium channels","NOD-like receptor family",CFTR,"Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Gene expression (Transcription)","Muscle contraction","Cell Cycle",Disease,"Cellular responses to external stimuli","Developmental Biology","Neuronal System","Signal Transduc
tion",Autophagy,"Transport of small molecules",Hemostasis,"Biological oxidations","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Metabolism of lipids","Cardiac conduction",Mitotic
,"Infectious disease","Cellular responses to stress","Nervous system development","Potassium Channels","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Signaling by G
PCR",Macroautophagy,"SLC-mediated transmembrane transport","Platelet activation","signaling and aggregation","Ion channel transport","Phase I - Functionalization of compounds","Homology Directed Repai
r","Generic Transcription Pathway","Metabolism of steroids","Phase 3 - rapid repolarisation","M Phase","Leishmania infection","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schw
ann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","Tandem pore domain potassium channels","Neurotransmitter receptors and postsynaptic signal transmission","ABC transpo
rter disorders","GPCR ligand binding","Selective autophagy","Transport of bile salts and organic acids","metal ions and amine compounds","Transport of inorganic cations/anions and amino acids/oligopep
tides","Response to elevated platelet cytosolic Ca2+","Transport of vitamins",nucleosides,"and related molecules","Inwardly rectifying K+ channels","Fatty acid metabolism","Stimuli-sensing channels","
Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","
Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Transcriptional
 Regulation by MECP2","TWIK related potassium channel (TREK)","Activation of NMDA receptors and postsynaptic events","Defective ABCC8 can cause hypo- and hyper-glycemias","Ethanol oxidation","Cell rec
ruitment (pro-inflammatory response)","Class A/1 (Rhodopsin-like receptors)",Aggrephagy,"Organic cation/anion/zwitterion transport","Proton/oligopeptide cotransporters","Platelet degranulation","Trans
port of organic anions","ATP sensitive Potassium channels","Defective ABCC9 causes CMD10","ATFB12 and Cantu syndrome","Defective ABCA1 causes TGD","Carnitine metabolism","TRP channels",Xenobiotics,"HD
R through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","Mitotic Anaphase","Anti-inflammatory response favouring Leishma
nia parasite infection","Biosynthesis of maresins","MECP2 regulates transcription factors","Post NMDA receptor activation events","Purinergic signaling in leishmaniasis infection","Amine ligand-bindin
g receptors","Organic anion transport","Recycling of bile acids and salts","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Muscarinic acetylc
holine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"
}

> <broad_targets>
{ABCA1,ABCB11,ABCC8,ABCC9,CFTR,CPT1A,KCNJ1,KCNJ11,KCNJ5,KCNJ8,SLCO2B1}

> <broad_moa>
{"ATP channel blocker","insulin secretagogue",sulfonylurea}

> <synonyms>
{glyburide,Glibenclamide,10238-21-8,10238218,Glybenclamide,Glynase,Micronase,Diabeta,Daonil,Euglucon,Maninil,Semi-daonil,Semidaonil,Apo-Glibenclamide,ApoGlibenclamide,"Euglucon 5",Azuglucon,Bastiverit
,Benclamin,Betanase,Duraglucon,Euglucan,Euglykon,Glibenil,Glucolon,Orabetic,Prodiab,T1634,SAM002564212,2300229,Prestw-316,Glyburide,CPD000058229,GLYBURIDE}

> <pdid>
PD000061

> <targets>
{Autophagy,CFTR,P-glycoprotein,Potassium Channel}

> <classes>
{antihyperglycemic,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{3488}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
   -3.4595   -4.0717    0.0000 C   0  0
   -2.5817   -5.2880    0.0000 C   0  0
   -1.0885   -5.1368    0.0000 O   0  0
   -0.2102   -6.3538    0.0000 C   0  0
   -0.8251   -7.7220    0.0000 O   0  0
    1.2830   -6.2026    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.8197  -11.3752    0.0000 C   0  0
    2.7014  -12.5888    0.0000 C   0  0
    4.1932  -12.4320    0.0000 C   0  0
    4.8033  -11.0617    0.0000 C   0  0
    3.9217   -9.8482    0.0000 C   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 C   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  1  0
 26 27  1  0
 27 20  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22954

> <plate>
PLATE 005

> <well>
G7

> <supplier_cmpd_name>
Ramipril

> <ctcr_id>
972

> <supplier_cmpd_id>
T1645

> <smiles>
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCC3CC2C(O)=O

> <pd_targets>
{ACE,CYP3A4,ALOX15,KMT2A,MEN1,LMNA}

> <pathway_gtopdb>
{Enzyme,Protease,"Cytochrome P450",Oxidoreductase,"Metallo protease","Cytochrome P450 family 3","Metallo protease MAE clan","Cytochrome P450 family 3A","Metallo protease M2 family","Cytochrome P450 3A
4","Epigenetic regulator","Other nuclear protein",Reader,"Cysteine protease",Bromodomain,"Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Cytochrome P450","Eicosanoid turnover","MA: Metallo (M) Peptidases","CYP3 family",Lipoxygenases,"M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of lipids","Metabolism of Angiotensinogen to Angiotensins","Biosynthesis of specialized proresolving mediators (SPMs)","Bi
osynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protecti
ns and resolvins","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{Cardace,Pramace,Unipril,Vesdil,Quark,Ramipril-d5,Ramiprild5,1-epi-Ramipril,1epiRamipril,Corpril,"Ramipril Impurity N",SCHEMBL678408,CHEMBL1319316,HMS3372B01,HMS3373I08,HMS3393E04,HMS3655I12,AKOS03022
8639,MCULE-8858912367,MCULE8858912367,NCGC00095902-01,NCGC0009590201,LS-15015,LS15015,DB-016350,DB016350,FT-0630951,FT0630951,FT-0,FT0,T1645,S1793,Ramipril,"Ramipril (Altace)"}

> <pdid>
PD000535

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{53448502,5038}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   11.3033   -1.5000    0.0000 C   0  0
   10.0042   -0.7500    0.0000 N   0  0
   10.0042    0.7500    0.0000 C   0  0
   11.3033    1.5000    0.0000 O   0  0
    8.7052    1.5000    0.0000 N   0  0
    8.7052    3.0000    0.0000 C   0  0
    7.4061    0.7500    0.0000 C   0  0
    5.9804    1.2135    0.0000 N   0  0
    5.0987    0.0000    0.0000 C   0  0
    5.9804   -1.2135    0.0000 N   0  0
    7.4062   -0.7500    0.0000 C   0  0
    8.7052   -1.5000    0.0000 C   0  0
    8.7052   -3.0000    0.0000 O   0  0
   13.8046   -0.3746    0.0000 N   0  0
   15.1039    0.3750    0.0000 C   0  0
   16.4039   -0.3750    0.0000 C   0  0
   17.7032    0.3746    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 24 25  1  0
 25 15  1  0
 25 26  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22956

> <plate>
PLATE 005

> <well>
G9

> <supplier_cmpd_name>
Aminophylline

> <ctcr_id>
4712

> <supplier_cmpd_id>
T1681

> <smiles>
CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O.NCCN

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3,HDAC2,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{RESTW82,aminophylline,317-34-0,317340,Aminophyllin,Phyllocontin,Theophyllamine,Aminodur,Cardophyllin,Somophyllin,Truphylline,"Theophylline ethylenediamine",Aminocardol,Cardiofilina,Cardophylin,Diaphy
lline,Diuxanthine,Ethophylline,Eurphyllin,Genophyllin,Inophy,T1681,Prestw-820,Aminophylline}

> <pdid>
PD001734

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9433}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.1253   -4.3743    0.0000 N   0  0
   -6.5937   -4.6845    0.0000 C   0  0
   -7.5957   -3.5683    0.0000 C   0  0
   -7.0599   -6.1103    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9 16  1  0
 16  6  1  0
 16 17  2  0
 17  3  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22957

> <plate>
PLATE 005

> <well>
G10

> <supplier_cmpd_name>
Melatonine

> <ctcr_id>
1534

> <supplier_cmpd_id>
T1659

> <smiles>
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

> <pd_targets>
{MTNR1A,MTNR1B,NQO2,HSD17B10,ALDH1A1,CYP1B1,HTR5B,HTR2B,MPO,BLM,HPGD,CYP2D6,CYP1A2,CYP3A4,CHRM1,KMT2A,MEN1,CYP1A1,KDM4E,HTR5A,HTR7,RAB9A,PMP22,HRH3,ESR1,RORB,EPX}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Reader,Eraser,Hydrolase,"Nuclear
 receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfami
ly 3","Nuclear hormone receptor subfamily 1","Monoamine-derivative receptor (family A GPCR)","Cytochrome P450 family 1B","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","C
ytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group F","Melatonin receptor","Cytochrome P450 1B1","Serotoni
n receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Acetylcholine receptor","Histamine receptor","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Catalytic receptors","Cytochrome P450","1.-.-.- Oxidoreductases","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Mela
tonin receptors","Receptor guanylyl cyclase (RGC) family","CYP1 family","5-Hydroxytryptamine receptors","Prostaglandin synthases","CYP2 family: drug metabolising subset","CYP3 family","Acetylcholine r
eceptors (muscarinic)","1.14.11.- Histone demethylases","Histamine receptors","Steroid hormone receptors","1F. Retinoic acid-related orphans","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase","
3A. Estrogen receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System","DNA Repair",Disease,"Developmental Biology","Gene expression (Transcription)","Signaling by GPCR","Biological oxidations","Metabolism of amino acids 
and derivatives","Innate Immune System","DNA Double-Strand Break Repair","Metabolism of lipids","Infectious disease","Signaling by Rho GTPases","Nervous system development","RNA Polymerase II Transcri
ption","GPCR downstream signalling","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","GPCR ligand binding","ROS and RNS production in phagocytes","Homology Directed Re
pair","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Rho GTPase cycle","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Path
way","Neutrophil degranulation","G alpha (i) signalling events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Events associated with phagoc
ytolytic activity of PMN cells","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","RHOBTB GTPas
e Cycle","Transcriptional regulation by RUNX1","Nuclear Receptor transcription pathway","Endogenous sterols","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis
 of D-series resolvins",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","RHOBTB3 ATPase cycle","RUNX1 regulates estrogen receptor mediated t
ranscription","Serotonin receptors","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPM
s","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ASMT,CALM1,CALR,EPX,ESR1,HTR2B,MPO,MTNR1A,MTNR1B,NQO2,RORB}

> <broad_moa>
{"melatonin receptor agonist","nitric oxide synthase inhibitor"}

> <synonyms>
{Melatonin,73-31-4,73314,Melatonine,N-Acetyl-5-methoxytryptamine,NAcetyl5methoxytryptamine,Circadin,5-Methoxy-N-acetyltryptamine,5MethoxyNacetyltryptamine,N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide
,N(2(5Methoxy1Hindol3yl)ethyl)acetamide,Melatol,Melovine,"Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-","Acetamide, N(2(5methoxy1Hindol3yl)ethyl)",N-(2-(5-methoxyindol-3-yl)ethyl)ace,N(2(5methoxyi
ndol3yl)ethyl)ace,T1659,1500690,Prestw-458,MELATONIN}

> <pdid>
PD001629

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Melatonin Receptor,Mitophagy}

> <classes>
{sleep induction,modifies circadian rhythm,Apoptosis,Autophagy,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{896}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -2.1965   -7.7844    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -0.2330   -9.4854    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 12  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22958

> <plate>
PLATE 005

> <well>
G11

> <supplier_cmpd_name>
Fludrocortisone acetate

> <ctcr_id>
594

> <supplier_cmpd_id>
T1666

> <smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@]12C

> <pd_targets>
{NR3C1,NR3C2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormon
e receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"FOXO-mediated trans
cription","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intracellular receptors"}

> <broad_targets>
{NR3C2}

> <broad_moa>
{}

> <synonyms>
{CHEMBL4303446,HMS3712J04,CCG-220281,CCG220281,"Fluorocortisone acetate|||9-Fluorohydrocortisone acetate","Fluorocortisone acetate|||9Fluorohydrocortisone acetate",T1666,Prestw-281,"Fludrocortisone ac
etate"}

> <pdid>
PD002331

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{73440814}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
   -0.0030    2.9951    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22959

> <plate>
PLATE 005

> <well>
H2

> <supplier_cmpd_name>
Nitisinone

> <ctcr_id>
11120

> <supplier_cmpd_id>
T1684

> <smiles>
[O-][N+](=O)c1c(ccc(c1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O

> <pd_targets>
{HPD}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Phenylalanine and tyrosine metabolism","Tyrosine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nitisinone,104206-65-7,104206657,Orfadin,"2-(2-nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione","2(2nitro4(trifluoromethyl)benzoyl)cyclohexane1,3dione",NTBC,"2-(2-nitro-4-trifluoromethylbenzoy
l)-1,3-cyclohexanedione","2(2nitro4trifluoromethylbenzoyl)1,3cyclohexanedione","SC 0735","2-(2-Nitro-4-trifluoromethylbenzoyl)cyclohexane-1,3-dione","2(2Nitro4trifluoromethylbenzoyl)cyclohexane1,3dion
e",Nitisone,Nitisin,T1684}

> <pdid>
PD010088

> <targets>
{"4-hydroxyphenylpyruvate dioxygenase"}

> <classes>
{Others}

> <pubchem_cids>
{115355}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 N   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8873   -1.3970    0.0000 C   0  0
    4.9070   -2.4971    0.0000 O   0  0
    4.3308    0.0368    0.0000 N   0  0
    5.7940    0.3705    0.0000 C   0  0
    6.8120   -0.7312    0.0000 C   0  0
    8.2751   -0.4006    0.0000 C   0  0
    8.7203    1.0318    0.0000 C   0  0
    7.7024    2.1336    0.0000 C   0  0
    6.2393    1.8029    0.0000 C   0  0
    5.2209    2.9054    0.0000 C   0  0
    5.6653    4.3380    0.0000 F   0  0
    3.7579    2.5743    0.0000 F   0  0
    4.2026    4.0067    0.0000 F   0  0
    9.2935   -1.5030    0.0000 C   0  0
    8.8492   -2.9357    0.0000 F   0  0
   10.7565   -1.1719    0.0000 F   0  0
   10.3119   -2.6043    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  5  1  0
 15  9  1  0
 15 16  1  1
  6 17  1  0
 17  2  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  1  1
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 26 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22960

> <plate>
PLATE 005

> <well>
H3

> <supplier_cmpd_name>
Dutasteride

> <ctcr_id>
7381

> <supplier_cmpd_id>
T1499

> <smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc5cc(ccc5C(F)(F)F)C(F)(F)F

> <pd_targets>
{SRD5A2,SRD5A1,GLRA1,ABCB11,SRD5A3}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,Oxidoreductase,"Ligand-gated ion channel","Primary active transporter","Glycine receptor","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,"1.-.-.- Oxidoreductases","Ligand-gated ion channels","ATP-binding cassette transporter family","Glycine receptors","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of s
teroid hormones","Bile acid and bile salt metabolism","Androgen biosynthesis","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{SRD5A1,SRD5A2,SRD5A3}

> <broad_moa>
{"5 alpha reductase inhibitor"}

> <synonyms>
{Avodart,164656-23-9,164656239,GG-745,GG745,"GI 198745",GI-198745,GI198745,UNII-O0J6XJN02I,UNIIO0J6XJN02I,C27H30F6N2O2,O0J6XJN02I,CHEMBL1200969,Avolve,CHEBI:521033,"Dutasteride, 99","GG 745",Duagen,"A
vodart (TN)",Avidart,"Dutasteride (USAN:INN:BAN)",NCGC00164571-,NCGC00164571,S1202,Dutasteride}

> <pdid>
PD000896

> <targets>
{"5-alpha Reductase"}

> <classes>
{}

> <pubchem_cids>
{6918296}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 49 51  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   20.3081   -5.9566    0.0000 C   0  0
   19.0091   -5.2066    0.0000 N   0  0
   19.0091   -3.7066    0.0000 C   0  0
   17.7100   -2.9566    0.0000 C   0  0
   16.4110   -3.7066    0.0000 C   0  0
   16.4110   -5.2066    0.0000 C   0  0
   17.7101   -5.9566    0.0000 C   0  0
   14.9853   -5.6701    0.0000 S   0  0
   14.1036   -4.4566    0.0000 C   0  0
   14.9853   -3.2431    0.0000 N   0  0
   12.6053   -4.4535    0.0000 C   0  0
   11.8531   -5.7512    0.0000 O   0  0
   11.8568   -3.1527    0.0000 N   0  0
   10.3560   -3.1496    0.0000 C   0  0  2  0  0  0
    9.6058   -4.4486    0.0000 C   0  0
    8.1058   -4.4485    0.0000 C   0  0  2  0  0  0
    7.3559   -3.1495    0.0000 C   0  0
    8.1059   -1.8505    0.0000 C   0  0
    9.6059   -1.8505    0.0000 C   0  0  2  0  0  0
   10.3537   -0.5492    0.0000 N   0  0
    9.6014    0.7495    0.0000 C   0  0
    8.1014    0.7469    0.0000 O   0  0
   10.3492    2.0508    0.0000 C   0  0
   11.8492    2.0534    0.0000 O   0  0
    9.5969    3.3494    0.0000 N   0  0
   10.3447    4.6507    0.0000 C   0  0
    9.5947    5.9498    0.0000 N   0  0
   10.3447    7.2489    0.0000 C   0  0
   11.8447    7.2489    0.0000 C   0  0
   12.5947    5.9499    0.0000 C   0  0
   11.8447    4.6508    0.0000 C   0  0
   12.5947    8.5480    0.0000 Cl  0  0
    7.3527   -5.7467    0.0000 C   0  0
    8.1004   -7.0471    0.0000 O   0  0
    5.8519   -5.7445    0.0000 N   0  0
    5.0991   -7.0420    0.0000 C   0  0
    5.1042   -4.4442    0.0000 C   0  0
   22.8088    0.7504    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 30 31  1  6
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 40 43  1  0
 27 44  1  1
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22961

> <plate>
PLATE 005

> <well>
H4

> <supplier_cmpd_name>
Edoxaban Tosylate Monohydrate

> <ctcr_id>
11122

> <supplier_cmpd_id>
T2368

> <smiles>
Cc1ccc(cc1)S(=O)(=O)O.CN1CCc2c(C1)sc(n2)C(=O)N[C@@H]1C[C@H](CC[C@@H]1NC(=O)C(=O)Nc1ncc(cc1)Cl)C(=O)N(C)C.O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{F10}

> <broad_moa>
{"coagulation factor inhibitor"}

> <synonyms>
{"Edoxaban tosylate monohydrate",1229194-11-9,1229194119,"edoxaban tosylate hydrate",Lixiana,DU-176b,DU176b,"Edoxaban (tosylate monohydrate)",UNII-972203R4EW,UNII972203R4EW,"Edoxaban tosilate","Edoxab
an tosilate hydrate",SAVAYSA,"1229194-11-9 (tosylate hydr","1229194119 (tosylate hydr",T2368,"Edoxaban Tosylate Monohydrate"}

> <pdid>
PD009142

> <targets>
{"Factor Xa","Factor Xa",Thrombin}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{25022378}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -5.1047    0.0031    0.0000 C   0  0
   -5.8532    1.3039    0.0000 C   0  0
   -7.3533    1.3092    0.0000 C   0  0
   -8.0988    2.6109    0.0000 C   0  0
   -7.3442    3.9073    0.0000 C   0  0
   -5.8443    3.9021    0.0000 C   0  0
   -5.0988    2.6004    0.0000 C   0  0
   -5.0894    5.1991    0.0000 C   0  0  1  0  0  0
   -5.8327    6.5021    0.0000 C   0  0  1  0  0  0
   -5.0762    7.7973    0.0000 C   0  0  2  0  0  0
   -3.5762    7.7897    0.0000 C   0  0  1  0  0  0
   -2.8328    6.4869    0.0000 C   0  0  2  0  0  0
   -3.5893    5.1917    0.0000 O   0  0
   -1.3319    6.4824    0.0000 C   0  0
   -0.5772    7.7787    0.0000 O   0  0
   -2.8196    9.0849    0.0000 O   0  0
   -5.8196    9.1001    0.0000 O   0  0
   -7.3327    6.5097    0.0000 O   0  0
   -8.1078    0.0128    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 15  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  1
 23 24  1  0
 20 25  1  6
 19 26  1  1
 18 27  1  6
 12 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22962

> <plate>
PLATE 005

> <well>
H5

> <supplier_cmpd_name>
Ipragliflozin

> <ctcr_id>
11123

> <supplier_cmpd_id>
T2385

> <smiles>
c1ccc2c(c1)cc(s2)Cc1c(ccc(c1)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)F

> <pd_targets>
{SLC5A1,SLC5A2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Defective SLC5A2 causes renal glucosuria (GLY
S1)"}

> <broad_targets>
{SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Ipragliflozin,761423-87-4,761423874,suglat,ASP1941,ASP-1941,UNII-3N2N8OOR7X,UNII3N2N8OOR7X,"Ipragliflozin (ASP1941)","Ipragliflozin (INN)",3N2N8OOR7X,CHEMBL2018096,"ASP 1941",ipragliflozin-L-proline,
ipragliflozinLproline,Tube104,SCHEMBL337645,C21H21FO5S,GTPL9394,CHEBI:134724,AMY38779,EX-,EX,T2385}

> <pdid>
PD056035

> <targets>
{SGLT2}

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

> <pubchem_cids>
{10453870}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    9.0905    0.7779    0.0000 O   0  0
    7.7876    1.5211    0.0000 C   0  0
    6.4920    0.7636    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.2318    0.0194    0.0000 C   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -6.7561   -0.5950    0.0000 C   0  0
   -8.1965   -0.1732    0.0000 S   0  0
   -8.5521    1.2841    0.0000 O   0  0
   -9.2810   -1.2094    0.0000 O   0  0
   -9.6362    0.2477    0.0000 C   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 C   0  0
   -4.6067   -3.9313    0.0000 F   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    7.7802    3.0220    0.0000 O   0  0
    9.0758    3.7795    0.0000 C   0  0
    9.0685    5.2795    0.0000 C   0  0
   10.3787    3.0363    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 20 25  1  0
 25 26  2  0
 26 17  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29  3  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22963

> <plate>
PLATE 005

> <well>
H6

> <supplier_cmpd_name>
APD 668

> <ctcr_id>
11705

> <supplier_cmpd_id>
T2088

> <smiles>
O=C(N1CCC(Oc2ncnc3c2cnn3c2ccc(S(=O)(=O)C)cc2F)CC1)OC(C)C

> <pd_targets>
{GPR119,CYP2C9,KCNH2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Pota
ssium channels","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Voltage-gated potassium channel","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Orphan and other 7TM receptors","CYP2 family: drug metabolising subset","Potassium chann
els","Class A Orphans","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Muscle contraction","Peptide hormone metabolism","Biological oxidations","Cardiac conduction","Incretin synthesis",secretion,"and inactivation","Phase I - Functio
nalization of compounds","Phase 3 - rapid repolarisation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{APD668,832714-46-2,832714462,"APD 668",APD-668,CHEMBL1775179,SCHEMBL389323,AOB6271,HMS3740O19,AMY10821,BCP10207,EX-A1795,EXA1795,BDBM50343442,MFCD12032117,s6746,ZINC68266967,AKOS026750346,CS-3252,CS3
252,SB16858,NCGC00386765-03,NCGC0038676503,DA-35323,DA35323,HY-15565,HY15565,"JNJ 28630368",JNJ-286303,JNJ286303,T2088}

> <pdid>
PD012556

> <targets>
{GPR119,Cytochrome P450,Potassium Channel}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{11705608}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 39 42  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 S   0  0
   -3.9056    5.2465    0.0000 O   0  0
   -2.6055    4.4988    0.0000 O   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9115    8.2469    0.0000 C   0  0
   -3.9146    9.7469    0.0000 C   0  0
   -2.6171   10.4996    0.0000 C   0  0
   -1.3166    9.7523    0.0000 C   0  0
   -1.3135    8.2523    0.0000 C   0  0
   -0.0129    7.5049    0.0000 C   0  0
   -2.6202   11.9996    0.0000 C   0  0
   -5.2090    7.4942    0.0000 C   0  0
   -0.0070    6.0002    0.0000 C   0  0
    1.2930    5.2502    0.0000 C   0  0
    2.5934    5.9979    0.0000 C   0  0
    3.8911    5.2457    0.0000 C   0  0
    3.8885    3.7457    0.0000 C   0  0
    2.5882    2.9979    0.0000 C   0  0
    1.2905    3.7502    0.0000 C   0  0
    5.1869    2.9931    0.0000 C   0  0
    6.4886    3.7388    0.0000 C   0  0
    7.7851    2.9845    0.0000 C   0  0
    9.0873    3.7306    0.0000 S   0  0
    9.0932    5.2306    0.0000 O   0  0
   10.3836    2.9759    0.0000 O   0  0
   10.3892    4.4757    0.0000 C   0  0
    7.7802    1.4845    0.0000 C   0  0
    6.4787    0.7388    0.0000 C   0  0
    5.1821    1.4931    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 14 18  1  0
 12 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 29 34  2  0
 34 35  1  0
 35 36  2  0
 36 27  1  0
  4 37  2  0
 37 38  1  0
 38 39  2  0
 39  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22964

> <plate>
PLATE 005

> <well>
H7

> <supplier_cmpd_name>
SR9243

> <ctcr_id>
11706

> <supplier_cmpd_id>
T1801

> <smiles>
Brc1cc(CCN(S(=O)(=O)c2c(cc(cc2C)C)C)Cc2ccc(cc2)c2cc(S(=O)(=O)C)ccc2)ccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR9243,1613028-81-1,1613028811,SR-9243,"SR 9243",SCHEMBL15773799,CHEBI:90842,AOB6084,EX-A622,EXA622,BCP15765,MFCD29049514,NSC787081,s7934,AKOS026750218,ZINC145726256,CS-4514,CS4514,NSC-787081,SB19147
,"SR 9243;SR9243",NCGC00389085-05,NCGC0038908505,AC-29034,AC29034,AS-16933,AS16933,HY-16972,HY16972,>=98,T1801}

> <pdid>
PD012391

> <targets>
{LXR}

> <classes>
{Others}

> <pubchem_cids>
{76073169}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
   -0.4617  -12.2139    0.0000 C   0  0
    0.2911  -10.9165    0.0000 N   0  0
   -0.4566   -9.6161    0.0000 C   0  0
    1.7919  -10.9187    0.0000 C   0  0
    2.5396  -12.2190    0.0000 O   0  0
    2.5450   -9.6205    0.0000 C   0  0  2  0  0  0
    4.0450   -9.6205    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0452   -7.0225    0.0000 C   0  0  2  0  0  0
    4.7983   -5.7243    0.0000 N   0  0
    6.2992   -5.7266    0.0000 C   0  0
    7.0468   -7.0270    0.0000 O   0  0
    7.0524   -4.4284    0.0000 C   0  0
    6.3047   -3.1280    0.0000 O   0  0
    8.5532   -4.4307    0.0000 N   0  0
    9.3064   -3.1325    0.0000 C   0  0
   10.8064   -3.1326    0.0000 C   0  0
   11.5565   -1.8336    0.0000 C   0  0
   10.8067   -0.5345    0.0000 C   0  0
   11.5568    0.7645    0.0000 Cl  0  0
    9.3067   -0.5344    0.0000 C   0  0
    8.5565   -1.8333    0.0000 N   0  0
    2.5451   -7.0223    0.0000 C   0  0  2  0  0  0
    1.7951   -8.3214    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
  9 23  1  0
 23 24  1  0
 24  6  1  0
 23 25  1  6
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 30  2  0
 36 37  1  0
 37 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22965

> <plate>
PLATE 005

> <well>
H8

> <supplier_cmpd_name>
Edoxaban

> <ctcr_id>
7908

> <supplier_cmpd_id>
T2368L

> <smiles>
CN(C)C(=O)[C@@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](C1)NC(=O)c3nc4CCN(C)Cc4s3

> <pd_targets>
{F10}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor IX causes hemophilia B","Defective F9 variant does not activate FX"}

> <broad_targets>
{F10}

> <broad_moa>
{"coagulation factor inhibitor"}

> <synonyms>
{25552928,1255529-28-2,1255529282,SCHEMBL716662,CHEMBL4303203,MFCD27987163,ZINC114447089,AS-52088,AS52088,CS-0055711,CS0055711,SW219211-1,SW2192111,S7280,Edoxaban}

> <pdid>
PD009142

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{49822384}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    0.1758  -10.9053    0.0000 C   0  0
    1.1762   -9.7876    0.0000 C   0  0
    2.6444  -10.0952    0.0000 C   0  0
    3.6448   -8.9775    0.0000 C   0  0
    3.1771   -7.5523    0.0000 C   0  0
    1.7090   -7.2447    0.0000 C   0  0
    0.7084   -8.3623    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6940   -6.3161    0.0000 C   0  0
   -3.6976   -7.4310    0.0000 C   0  0
   -5.1649   -7.1194    0.0000 C   0  0
   -6.1684   -8.2343    0.0000 F   0  0
   -5.6287   -5.6929    0.0000 C   0  0
   -4.6252   -4.5780    0.0000 C   0  0
   -3.1580   -4.8896    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -3.2299   -8.8602    0.0000 O   0  0
   -1.2966  -10.5966    0.0000 N   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.8356  -13.1405    0.0000 C   0  0
   -2.8394  -14.2551    0.0000 C   0  0
   -4.3066  -13.9430    0.0000 C   0  0
   -4.7699  -12.5163    0.0000 C   0  0
   -3.7660  -11.4018    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 13  1  0
 21 16  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
  8 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22966

> <plate>
PLATE 005

> <well>
H9

> <supplier_cmpd_name>
IDH1-IN-1

> <ctcr_id>
11707

> <supplier_cmpd_id>
T2043

> <smiles>
Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cc(F)ccc1)C(=O)NC1CCCCC1

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DH1IN,"Mutant IDH1-IN-1","Mutant IDH1IN1",1355326-21-4,1355326214,IDH1-IN-1,IDH1IN1,MutantIDH1-IN-1,MutantIDH1IN1,SCHEMBL15118896,BCP13615,EX-A2197,EXA2197,AKOS026750325,AKOS032960453,CS-3552,CS3552,
NCGC00390604-01,NCGC0039060401,HY-12475,HY12475,B5852,T2043}

> <pdid>
PD015860

> <targets>
{"mutant IDH1 R132H"}

> <classes>
{Metabolism}

> <pubchem_cids>
{89696514}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 39 44  0  0  1  0            999 V2000
    3.5460   -2.4706    0.0000 O   0  0
    2.7117   -1.2364    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0285    0.0000 C   0  0  1  0  0  0
    5.0045   -0.5307    0.0000 O   0  0
    4.9799   -2.0305    0.0000 C   0  0  1  0  0  0
    6.1795   -2.9323    0.0000 C   0  0
    6.1102   -4.4258    0.0000 C   0  0
    7.3736   -5.2344    0.0000 C   0  0
    8.7056   -4.5446    0.0000 C   0  0
    8.7742   -3.0461    0.0000 C   0  0
    7.5108   -2.2375    0.0000 C   0  0
    1.3949   -1.7454    0.0000 C   0  0
    1.8092   -2.4288    0.0000 C   0  0
    0.3208   -2.2427    0.0000 O   0  0
    2.3922   -3.8118    0.0000 C   0  0
    1.4867   -5.0087    0.0000 O   0  0
    2.0696   -6.3917    0.0000 C   0  0
    3.5580   -6.5778    0.0000 O   0  0
    1.1641   -7.5886    0.0000 C   0  0
    1.7467   -8.9709    0.0000 C   0  0
   -0.3243   -7.4025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  7  1  0
  8 14  1  0
 14 15  1  0
  5 15  1  1
  7 16  1  6
  6 17  1  0
 17 18  1  6
 17 19  1  0
 19  3  1  0
  4 20  1  6
 21 20  1  1
 21  2  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
  3 30  1  6
  2 31  1  6
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22967

> <plate>
PLATE 005

> <well>
H10

> <supplier_cmpd_name>
Ciclesonide

> <ctcr_id>
11125

> <supplier_cmpd_id>
T2526

> <smiles>
O1[C@]2([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)C=C5)CC4)C)[C@@H](O)C3)C[C@H]2O[C@H]1C1CCCCC1)C)C(=O)COC(=O)C(C)C

> <pd_targets>
{NR3C1,REP}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Transferase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member
 1"}

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","Anti-infective targets","Steroid hormone receptors","Viral protein targets","3C. 3-Ketosteroid receptors","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","FOXO-mediated transcription","SARS-CoV-2 Infect
ion","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{NR3C1,SERPINA6}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Osonase,Osonide,Ciclesonide,Omnaris,Alvesco,Zetonna,126544-47-6,126544476,RPR251526,UNII-S59502J185,UNIIS59502J185,RPR-251526,S59502J185,141845-82-1,141845821,Omnair,"RPR 251526","Alvesco HFA","Omnar
is HFA","Alvesco (TN)","Omnaris (TN)","Ciclesonide (USAN:INN)",BTR-15K,BTR15K,Cicleso,T2526}

> <pdid>
PD009509

> <targets>
{"Glucocorticoid Receptor"}

> <classes>
{Metabolism}

> <pubchem_cids>
{6918155}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 I   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 C   0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.0551    0.4642    0.0000 O   0  0
   -7.3271    3.0485    0.0000 N   0  0
   -8.8198    2.8923    0.0000 N   0  0
   -9.7034    4.1045    0.0000 C   0  0
  -11.1950    3.9454    0.0000 C   0  0
  -11.8029    2.5741    0.0000 O   0  0
  -10.9194    1.3619    0.0000 C   0  0
   -9.4278    1.5210    0.0000 C   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.2534    2.1858    0.0000 Cl  0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
    1.4840    7.2343    0.0000 Cl  0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 21  1  0
  5 29  1  0
 29 30  2  0
 30  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22968

> <plate>
PLATE 005

> <well>
H11

> <supplier_cmpd_name>
AM281

> <ctcr_id>
11708

> <supplier_cmpd_id>
T2264

> <smiles>
Ic1ccc(c2n(nc(c2C)C(=O)NN2CCOCC2)c2c(Cl)cc(Cl)cc2)cc1

> <pd_targets>
{KMT2A,MEN1,CYP2D6,CYP1A2,CNR1,CYP2C19,MAPT,LEF,KDM4E,GPR55,CNR2,ALOX15,CYP2C9}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor","Other cytosolic protein",Reader,"Cytochrome P450","Family A G protein-coupled receptor",Protease,Eraser,Oxidoreductase,Bromodomain,"Cytochrome P450 
family 2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Metallo protease","Lysine demethylase","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Lipid-like ligand recept
or (family A GPCR)","Cytochrome P450 family 2C","Metallo protease MAE clan","Jumonji domain-containing","Cytochrome P450 2D6","Cytochrome P450 1A1","Cannabinoid receptor","Cytochrome P450 2C19","Metal
lo protease M34 family","Lysophosphatidylinositol receptor","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","CYP2 family: drug metabolising subset","CYP1 family","Cannabinoid receptors","1.
14.11.- Histone demethylases","Orphan and other 7TM receptors",Lipoxygenases,"Class A Orphans"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,"Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Infectious disease","Metabolism of lipids","Phase I - F
unctionalization of compounds","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Biosynthesis of specialized pror
esolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins"
,"Biosynthesis of DPA-derived SPMs",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A
2","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{CNR1,CNR2,GPR55}

> <broad_moa>
{"cannabinoid receptor antagonist"}

> <synonyms>
{"AM 281",202463-68-1,202463681,AM281,AM-281,UNII-SBP4A4DYH2,UNIISBP4A4DYH2,SBP4A4DYH2,CHEMBL476833,"AM281 cpd",Tocris-1115,Tocris1115,GTPL741,C21H19Cl2IN4O2,SCHEMBL1517458,CHEBI:93039,HMS3267K18,HMS3
412I17,HMS3676I17,BCP07951,EX-A1546,EXA1546,ZINC2575699,BDBM50267372,MFCD01861180,AKOS02445639,T2264}

> <pdid>
PD016781

> <targets>
{CB}

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

> <pubchem_cids>
{4302962}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    9.6933   -4.1283    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3221   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.2568    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5263    4.9023    0.0000 O   0  0
    6.9841    5.2554    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 15 16  2  0
 13 17  1  0
  8 18  1  0
 18 19  1  0
 19  6  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22969

> <plate>
PLATE 006

> <well>
A2

> <supplier_cmpd_name>
VER-49009

> <ctcr_id>
7944

> <supplier_cmpd_id>
T2268

> <smiles>
CCNC(=O)C1=C(C(=C2C=C(Cl)C(=CC2=O)O)NN1)c3ccc(OC)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VER-49009,S7458}

> <pdid>
PD056102

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{49830986}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -7.7988   -1.4820    0.0000 Cl  0  0
   -6.4920    0.7635    0.0000 N   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -5.1821    3.0099    0.0000 S   0  0
   -3.8787    3.7539    0.0000 C   0  0
   -3.8704    5.2547    0.0000 C   0  0
   -5.1655    6.0115    0.0000 O   0  0
   -2.5677    5.9984    0.0000 O   0  0
   -3.8939    0.7546    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  2  0
 19  8  1  0
  6 20  2  0
 20  2  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22970

> <plate>
PLATE 006

> <well>
A3

> <supplier_cmpd_name>
Pirinixic Acid

> <ctcr_id>
5004

> <supplier_cmpd_id>
T2269

> <smiles>
Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C

> <pd_targets>
{HPGD,AKR1B1,PPARG,SMN1,CYP3A4,RXRA,PPARA,KDM4E,ALDH1A1,PPARD,ALD,ABCB11,KMT2A,MEN1,RXRB,RXRG,CYP2D6,ALOX15,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Transporter,Oxidoreductase,"Nuclear receptor",Reader,"Cytochrome P450",Eraser,"Primary active transporter","Nuclear hormone receptor subfamily 1",
"Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 2","Lysine demethylase","ATP-binding cassette",Bromodomain,"Cytochrome P450 family 2","Nuclear h
ormone receptor subfamily 1 group C","Tudor domain","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 2 group B","Jumonji domain-containing","ABCB subfamily","Cytochrome P450 family 2D",
"ABCC subfamily","Nuclear hormone receptor subfamily 1 group C member 3","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 1 group C mem
ber 1","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","1.-.-.- Oxidoreductases","Nuclear hormone receptors","Cytochrome P450","Chromatin modifying enzymes","ATP-binding cassette transporter family","P
rostaglandin synthases","1C. Peroxisome proliferator-activated receptors","CYP3 family","2B. Retinoid X receptors","1.14.11.- Histone demethylases","ABCB subfamily","CYP2 family: drug metabolising sub
set",Lipoxygenases,"ABCC subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of RNA",Hemostasis,"Metabolism of lipids","RNA Polymerase II Transcription","Metabolism of non-coding RNA","Biological oxidations","The citric
 acid (TCA) cycle and respiratory electron transport","Platelet activation","signaling and aggregation","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Generic Tr
anscription Pathway","snRNP Assembly","Phase I - Functionalization of compounds","Pyruvate metabolism and Citric Acid (TCA) cycle","Response to elevated platelet cytosolic Ca2+","Biosynthesis of DHA-d
erived SPMs","Metabolism of steroid hormones","Transcriptional Regulation by MECP2","Bile acid and bile salt metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Ethanol oxidation","
Pyruvate metabolism","Nuclear Receptor transcription pathway","Cytochrome P450 - arranged by substrate type","Biosynthesis of DPA-derived SPMs","Platelet degranulation","Biosynthesis of D-series resol
vins","Pregnenolone biosynthesis","MECP2 regulates transcription factors","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","Regulati
on of pyruvate dehydrogenase (PDH) complex",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Synthesis 
of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{PPARA}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{"Pirinixic acid",50892-23-4,50892234,WY-14643,WY14643,"(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid","(4Chloro6(2,3xylidino)2pyrimidinylthio)acetic acid","WY-14,643","WY14,643","Wy 14643"
,"WY-14643 (Pirinixic Acid)","WY14643 (Pirinixic Acid)","Wyeth 14,643",UNII-86C4MRT55A,UNII86C4MRT55A,NSC310038,NSC-310038,((4-Chloro-6-((2,((4Chloro6((2,3-dimethylphe,3dimethylphe,T2269,S8029,1505106
,"Pirinixic Acid","PIRINIXIC ACID"}

> <pdid>
PD000627

> <targets>
{}

> <classes>
{"agonist of peroxisome proliferator activator receptors"}

> <pubchem_cids>
{5694}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0134   -5.9950    0.0000 F   0  0
   -5.1939   -3.0126    0.0000 C   0  0
   -6.4955   -2.2672    0.0000 N   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0  2  0  0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4947    0.7442    0.0000 N   0  0
    8.9987   -0.7528    0.0000 C   0  0
    7.6987   -1.5028    0.0000 C   0  0
    6.3987   -0.7528    0.0000 C   0  0
    5.0994   -1.5024    0.0000 O   0  0
    6.3987    0.7472    0.0000 O   0  0
   10.2987   -1.5028    0.0000 C   0  0
   11.5980   -0.7532    0.0000 O   0  0
   10.2987   -3.0028    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 12 18  1  0
 18 19  3  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22971

> <plate>
PLATE 006

> <well>
A4

> <supplier_cmpd_name>
Trelagliptin succinate

> <ctcr_id>
11128

> <supplier_cmpd_id>
T2296

> <smiles>
Cn1c(=O)cc(n(c1=O)Cc1c(ccc(c1)F)C#N)N1CCC[C@H](C1)N.C(CC(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TRELAGLIPTIN SUCCINATE",1029877-94-8,1029877948,"Trelagliptin (succinate)","SYR 111472 succinate","SYR111472 SUCCINATE","SYR 472","1029877-94-8 (succinate)","1029877948 (succinate)",UNII-4118932Z90,
UNII4118932Z90,"SYR-472 succinate","SYR472 succinate",4118932Z90,"Trelagliptin succinate (USAN)",MFCD,T2296,"Trelagliptin succinate"}

> <pdid>

> <targets>
{DPP-4}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{44183569}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.6004   -3.0073    0.0000 C   0  0
   -3.8978   -3.7617    0.0000 N   0  0
   -5.2524   -3.1476    0.0000 C   0  0  1  0  0  0
   -5.5630   -1.6801    0.0000 C   0  0
   -6.2503   -4.2674    0.0000 C   0  0  2  0  0  0
   -5.4937   -5.5626    0.0000 O   0  0
   -4.0281   -5.2432    0.0000 C   0  0
   -2.9024   -6.2346    0.0000 O   0  0
   -7.7437   -4.1182    0.0000 C   0  0
   -8.7044   -5.2636    0.0000 C   0  0
  -10.1815   -5.0026    0.0000 C   0  0
  -10.6940   -3.5928    0.0000 C   0  0
   -9.7294   -2.4441    0.0000 C   0  0
   -8.2522   -2.7052    0.0000 C   0  0
  -10.2421   -1.0336    0.0000 C   0  0
  -11.7191   -0.7716    0.0000 F   0  0
   -9.2771    0.1148    0.0000 F   0  0
  -10.7539    0.3764    0.0000 F   0  0
  -11.1467   -6.1519    0.0000 C   0  0
  -10.6351   -7.5619    0.0000 F   0  0
  -12.6237   -5.8903    0.0000 F   0  0
  -12.1119   -7.3001    0.0000 F   0  0
    0.0071   -7.5017    0.0000 C   0  0
    1.3069   -8.2504    0.0000 F   0  0
   -1.2909   -8.2533    0.0000 F   0  0
    0.0088   -9.0017    0.0000 F   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 20 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 26 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 13 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
  7 42  1  0
 42 43  1  0
 42 44  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22972

> <plate>
PLATE 006

> <well>
A5

> <supplier_cmpd_name>
Anacetrapib

> <ctcr_id>
7247

> <supplier_cmpd_id>
T1928

> <smiles>
COc1cc(F)c(cc1c2ccc(cc2CN3[C@@H](C)[C@H](OC3=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)C

> <pd_targets>
{CETP}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Pore-forming toxins (proteins and peptides)"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction","Signaling by Nuclear Receptors","NR1H2 and NR1H3-mediated signaling","NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux"}

> <broad_targets>
{CETP}

> <broad_moa>
{"cholesteryl ester transfer protein inhibitor"}

> <synonyms>
{"NACETRAPIB (MK0859",Anacetrapib,875446-37-0,875446370,MK-0859,MK0859,"Anacetrapib (MK-0859)","Anacetrapib (MK0859)",UNII-P7T269PR6S,UNIIP7T269PR6S,P7T269PR6S,CHEMBL1800807,MFCD16294903,"MK 0859","An
acetrapib (USAN:INN)",AnacetrapibMK-0859/,AnacetrapibMK0859/,"Anacetrapib (JAN/USAN)",cc-77,cc77,"Anacetrapib - MK-0859","Anacetrapib  MK0859",MLS0,S2748}

> <pdid>
PD013008

> <targets>
{CETP}

> <classes>
{}

> <pubchem_cids>
{11556427}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    2.6374    3.3926    0.0000 C   0  0
    3.0562    1.9577    0.0000 C   0  0
    4.5135    1.6026    0.0000 C   0  0
    5.5498    2.6871    0.0000 C   0  0
    5.1286    4.1268    0.0000 C   0  0
    3.6713    4.4819    0.0000 C   0  0
    7.0087    2.3348    0.0000 O   0  0
    8.0433    3.4208    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 O   0  0
    1.6225    6.5037    0.0000 C   0  0
    3.1148    6.3519    0.0000 O   0  0
    1.0079    7.8729    0.0000 N   0  0
    1.8856    9.0903    0.0000 C   0  0
    1.2714   10.4588    0.0000 C   0  0
    2.5981   -1.5000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21  9  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  1 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22973

> <plate>
PLATE 006

> <well>
A6

> <supplier_cmpd_name>
VER-50589

> <ctcr_id>
11710

> <supplier_cmpd_id>
T2258

> <smiles>
c1(cc(c(cc1O)O)c1c(c2ccc(cc2)OC)c(no1)C(=O)NCC)Cl

> <pd_targets>
{HSP90AB1,HSP90AA1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","The role of GTSE1 in G2/M progression after G2 checkpoint","Centrosome maturation","Loss of proteins required for interphase microtubu
le organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ER 5058",VER-50589,VER50589,"VER 50589",747413-08-7,747413087,"747413 08 7",CHEMBL252124,C19H17ClN2O5,2uwd,"Isoxazole, 33",SCHEMBL2948052,BDBM20899,HMS3653N05,BCP09372,EX-A2526,EXA2526,"EX A2526",14
24AH,2173AH,s7459,ZINC14974852,AKOS026750396,ZINC135760691,ZINC199414542,CCG-268508,CCG268508,"CCG 268508",DB06964,SB19441,"VER 50589;",T2258}

> <pdid>
PD005736

> <targets>
{HSP90¦Â}

> <classes>
{"Cytoskeletal Signaling",Metabolism}

> <pubchem_cids>
{135446210}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    9.6026    2.6111    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    7.3541    1.3071    0.0000 C   0  0
    5.8532    1.3040    0.0000 C   0  0
    5.1047    0.0031    0.0000 S   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 S   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22974

> <plate>
PLATE 006

> <well>
A7

> <supplier_cmpd_name>
SW033291

> <ctcr_id>
11711

> <supplier_cmpd_id>
T2121

> <smiles>
CCCCS(=O)c1c(N)c2c(s1)nc(cc2c1ccccc1)c1cccs1

> <pd_targets>
{HPGD}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of D-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SW033291,459147-39-8,459147398,SW-033291,"SW 033291",CHEMBL4061483,"2-(Butylsulfinyl)-4-phenyl-6-(2-thienyl)-thieno(2,3-b)pyridin-3-amine","2(Butylsulfinyl)4phenyl6(2thienyl)thieno(2,3b)pyridin3amine
","2-butylsulfinyl-4-phenyl-6-thiophen-2-ylthieno(5,4-b)pyridin-3-amine","2butylsulfinyl4phenyl6thiophen2ylthieno(5,4b)pyridin3amine",2-(Butylsulfinyl)-4-phenyl-6-(thiophen-2-yl)t,2(Butylsulfinyl)4phe
nyl6(thiophen2yl)t,T2121}

> <pdid>
PD017687

> <targets>
{15-PGDH,15-PGDH}

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

> <pubchem_cids>
{3337839}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.8702   -8.2985    0.0000 C   0  0
    1.4134   -7.9408    0.0000 C   0  0
    0.3757   -9.0238    0.0000 C   0  0
    0.9937   -6.4998    0.0000 C   0  0
    2.0333   -5.4186    0.0000 C   0  0
    1.6115   -3.9772    0.0000 C   0  0
    0.1606   -3.6178    0.0000 C   0  0
   -0.2555   -2.1767    0.0000 O   0  0
   -0.8791   -4.6991    0.0000 C   0  0
   -0.4625   -6.1401    0.0000 C   0  0
   -1.5022   -7.2213    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 27 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22975

> <plate>
PLATE 006

> <well>
A8

> <supplier_cmpd_name>
Ganetespib

> <ctcr_id>
6335

> <supplier_cmpd_id>
T2309

> <smiles>
CC(C)c1cc(c(O)cc1O)c2nnc(O)n2c3ccc4n(C)ccc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANETESPIB (STA9090",Ganetespib,888216-25-9,888216259,"Ganetespib (STA-9090)","Ganetespib (STA9090)",STA-9090,STA9090,"STA 9090",UNII-2E8412Y946,UNII2E8412Y946,CHEMBL2103879,2E8412Y946,"Ganetespib (U
SAN:INN)",Genetespib,"Ganetespib (USAN)",STA9090/Ganetespib,Tube727,"Ganetespib,STA-9090","Ganetespib,STA9090",T2309,S1159}

> <pdid>

> <targets>
{HSP,HSP (e.g. HSP90),Apoptosis}

> <classes>
{Cytoskeletal Signaling,Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{135564985}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 23  0  0  1  0            999 V2000
   12.9995   -1.4792    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   11.6963    0.7681    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0  2  0  0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    9.0933    0.7644    0.0000 B   0  0
    7.7919    1.5103    0.0000 O   0  0
   10.3897    1.5189    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22976

> <plate>
PLATE 006

> <well>
A9

> <supplier_cmpd_name>
Ixazomib

> <ctcr_id>
7488

> <supplier_cmpd_id>
T2122

> <smiles>
CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O

> <pd_targets>
{PSMB5,PSMB1,PSMB2,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,PSMB9,NFKB1,NFKB2,RELA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,"Threonine protease","Threonine protease PBT clan","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A"}

> <broad_targets>
{}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{BRD-K78659596-001-01-3,BRDK78659596001013,S-7673,S7673,J-001749,J001749,Ixazomib,1072833-77-2,1072833772,MLN2238,MLN-2238,"MLN 2238","(R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutylboronic a
cid","(R)1(2(2,5dichlorobenzamido)acetamido)3methylbutylboronic acid","(R)-(1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutyl)boronic acid","(R)(1(2(2,5dichlorobenzamido)acetamido)3methylbutyl)boro
nic acid",UNII-71050168A2,UNII71050168A2,S2180}

> <pdid>
PD003323

> <targets>
{Proteasome}

> <classes>
{}

> <pubchem_cids>
{25183872}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.6003   -1.4977    0.0000 O   0  0
    3.8983   -0.7459    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 N   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -2.6130    7.4957    0.0000 O   0  0
   -1.3147    8.2488    0.0000 C   0  0
   -1.3147    9.7488    0.0000 C   0  0
   -2.6128   10.5020    0.0000 C   0  0
   -3.9132    9.7543    0.0000 O   0  0
   -2.6107   12.0028    0.0000 N   0  0
   -3.9081   12.7555    0.0000 C   0  0
   -0.0156   10.4988    0.0000 C   0  0
    1.2834    9.7488    0.0000 C   0  0
    1.2834    8.2488    0.0000 C   0  0
   -0.0156    7.4988    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 N   0  0
   -5.2089    5.9859    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23  7  1  0
 21 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22977

> <plate>
PLATE 006

> <well>
A10

> <supplier_cmpd_name>
SBI-0206965

> <ctcr_id>
11412

> <supplier_cmpd_id>
T2128

> <smiles>
O(C)c1cc(Nc2nc(Oc3c(C(=O)NC)cccc3)c(cn2)Br)cc(c1OC)OC

> <pd_targets>
{ULK1,ULK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase ULK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Unc-51-like kinase (ULK) family"}

> <pathway_reactome>
{Autophagy,Macroautophagy,"Selective autophagy",Mitophagy,"Receptor Mediated Mitophagy"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BI020696,SBI-0206965,SBI0206965,1884220-36-3,1884220363,Sbi0206965,"2-(5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl)oxy-N-methylbenzamide","2(5bromo2(3,4,5trimethoxyanilino)pyrimidin4yl)oxyNmeth
ylbenzamide",EDJ,CHEMBL4128069,SCHEMBL17544844,GTPL11339,EX-A747,EXA747,BDBM379177,BCP23859,BCP29511,"US10266549, Example 88",MFCD29472244,NSC784816,s,T2128}

> <pdid>
PD017271

> <targets>
{ULK1}

> <classes>
{Autophagy}

> <pubchem_cids>
{92044402}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0020   -3.0008    0.0000 C   0  0
   -1.3030   -3.7490    0.0000 N   0  0
   -2.6020   -2.9973    0.0000 C   0  0
   -2.6000   -1.4973    0.0000 O   0  0
   -3.9030   -3.7455    0.0000 C   0  0
   -5.2020   -2.9938    0.0000 N   0  0
   -5.3353   -1.5125    0.0000 C   0  0
   -6.8015   -1.1961    0.0000 C   0  0
   -7.5555   -2.4928    0.0000 N   0  0
   -6.5553   -3.6106    0.0000 C   0  0
   -6.8629   -5.0787    0.0000 C   0  0
   -1.3050   -5.2498    0.0000 C   0  0
   -0.0080   -6.0034    0.0000 C   0  0
   -0.0121   -7.5034    0.0000 C   0  0
   -1.3132   -8.2499    0.0000 C   0  0
   -2.6102   -7.4964    0.0000 C   0  0
   -3.9112   -8.2428    0.0000 F   0  0
   -2.6061   -5.9964    0.0000 C   0  0
    1.2970   -3.7525    0.0000 C   0  0
    1.2949   -5.2525    0.0000 O   0  0
    2.5980   -3.0043    0.0000 N   0  0
    3.8969   -3.7560    0.0000 C   0  0
    5.1983   -3.0101    0.0000 C   0  0
    6.4951   -3.7640    0.0000 C   0  0
    6.4905   -5.2640    0.0000 C   0  0
    5.1891   -6.0100    0.0000 C   0  0
    3.8924   -5.2561    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
  8 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22978

> <plate>
PLATE 006

> <well>
A11

> <supplier_cmpd_name>
AGI-5198

> <ctcr_id>
1047

> <supplier_cmpd_id>
T2104

> <smiles>
Cc1ccccc1C(N(C(=O)Cn2ccnc2C)c3cccc(F)c3)C(=O)NC4CCCCC4

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{GI519,AGI-5198,AGI5198,1355326-35-0,1355326350,IDH-C35,IDHC35,"AGI-5198(IDH C35)","AGI5198(IDH C35)",CHEMBL2180727,"AGI-5198 (IDH-C35)","AGI5198 (IDHC35)",MLS006010252,GTPL9240,SCHEMBL15118942,C27H31
FN4O2,AOB5947,DTXSID30718166,EX-A171,EXA171,QCR-214,QCR214,HMS3653K15,HMS3865J13,"AGI 5198",AMY24200,BCP07382,BDBM50400272,T2104,S7185}

> <pdid>
PD010588

> <targets>
{Dehydrogenase,Isocitrate Dehydrogenase (IDH)}

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

> <pubchem_cids>
{56645356}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -2.6838    4.3363    0.0000 N   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -4.7857    2.8092    0.0000 N   0  0
   -3.9040    1.5956    0.0000 C   0  0
   -4.5167    0.2256    0.0000 N   0  0
   -6.0094    0.0702    0.0000 C   0  0
   -6.6221   -1.2999    0.0000 C   0  0
   -8.1149   -1.4552    0.0000 C   0  0
   -8.7276   -2.8253    0.0000 N   0  0
  -10.2193   -2.9828    0.0000 C   0  0
  -10.8289   -4.3533    0.0000 C   0  0
   -9.9467   -5.5665    0.0000 C   0  0
   -8.4550   -5.4091    0.0000 C   0  0
   -7.8455   -4.0386    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22979

> <plate>
PLATE 006

> <well>
B2

> <supplier_cmpd_name>
UM729

> <ctcr_id>
11712

> <supplier_cmpd_id>
T1964

> <smiles>
COC(=O)c1cc2c(cc1)c1c([nH]2)ncnc1NCCCN1CCCCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UM729,1448723-60-1,1448723601,UM-729,"UM 729","UM 729(Discontinued Product)",SCHEMBL15146257,LUM-729,LUM729,BCP23714,ZINC205794939,CCG-268255,CCG268255,CS-3152,CS3152,NCGC00389579-02,NCGC0038957902,A
C-32879,AC32879,HY-15972,HY15972,S7510,T1964}

> <pdid>
PD017442

> <targets>
{AhR}

> <classes>
{Metabolism}

> <pubchem_cids>
{71714933}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.6016   -2.9971    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6017    2.9971    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22980

> <plate>
PLATE 006

> <well>
B3

> <supplier_cmpd_name>
Menadiol Diacetate

> <ctcr_id>
11130

> <supplier_cmpd_id>
T2570

> <smiles>
c12c(c(cc(c1OC(=O)C)C)OC(=O)C)cccc2

> <pd_targets>
{HTT}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","Regulation of MECP2 expression and activity"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acetomenaphthone,"Vitamin K4","Menadiol diacetate",573-20-6,573206,Kapilin,"2-Methylnaphthalene-1,4-diyl diacetate","2Methylnaphthalene1,4diyl diacetate",Adaprin,Kapilon,Kayvite,Pafavit,"Prokayvit or
al","Kativ powder","Vitamin K diacetate",Davitamon-K,DavitamonK,"Vitavel K",Davitamon-K-ora,DavitamonKora,T2570,"Menadiol Diacetate"}

> <pdid>
PD014411

> <targets>
{VK4,Apoptosis,Endogenous Metabolite}

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

> <pubchem_cids>
{11310}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 15 16  1  6
 15 17  1  0
 17  5  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22  4  1  0
 22 23  1  6
 22 24  1  0
 24  2  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22981

> <plate>
PLATE 006

> <well>
B4

> <supplier_cmpd_name>
Diflorasone

> <ctcr_id>
4228

> <supplier_cmpd_id>
T2548

> <smiles>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <pd_targets>
{NR3C1,HIF1A,RORC,ABCB11,RAB9A,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1",Transporter,Enz
yme,"Other cytosolic protein","Primary active transporter",Hydrolase,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nucl
ear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","ABCB subfam
ily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Cellular responses to external stimuli",Metabolism,"Signal Transduction","Neuronal System","Cellular responses to stress","Metabolism of lipids","Signaling by Rho GTPases","Transmission a
cross Chemical Synapses","Cellular response to hypoxia","Metabolism of steroids","Rho GTPase cycle","Neurotransmitter receptors and postsynaptic signal transmission","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","RHOBTB GTPase Cycle","Activation of NMDA receptors and postsynaptic events","RUNX3 
Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","RHOBTB3 ATPase cycle","Post NMDA receptor activation events","Synthesis of bile acids and bile salts via 7alpha-
hydroxycholesterol","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW73,flumethasone,Flumetasone,2135-17-3,2135173,Aniprime,Flucorticin,Flumethason,Anaprime,Methagon,Fluvet,Cortexilar,Flumetasona,Flumetasonum,"RS 2177",6alpha-Fluorodexamethasone,6alphaFluorodexam
ethasone,RS-2177,RS2177,UNII-LR3CD8SX89,UNIILR3CD8SX89,LR3CD8SX89,MLS000028618,CHEBI:34764,6alpha,9alpha-Dif,9alphaDif,T2548,T1124,Prestw-734,Diflorasone,Flumethasone}

> <pdid>
PD001457

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16490}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 71 75  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
   -1.2989    0.7502    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3000   -2.2500    0.0000 C   0  0  2  0  0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 N   0  0
    3.9000   -3.7500    0.0000 C   0  0  2  0  0  0
    5.2000   -4.5000    0.0000 C   0  0
    5.2000   -6.0000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 N   0  0
    6.5000   -2.2500    0.0000 C   0  0  2  0  0  0
    5.5377   -1.0983    0.0000 C   0  0
    6.0541    0.3100    0.0000 O   0  0
    4.0589   -1.3549    0.0000 N   0  0
    3.0966   -0.2032    0.0000 C   0  0  1  0  0  0
    1.7948   -0.9501    0.0000 C   0  0  1  0  0  0
    1.7913   -2.4501    0.0000 C   0  0
    0.4974   -0.1974    0.0000 O   0  0
    3.0971    1.2976    0.0000 C   0  0
    1.7988    2.0488    0.0000 O   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.8000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0  1  0  0  0
    5.2000    4.5000    0.0000 C   0  0
    6.4989    5.2502    0.0000 O   0  0
    3.9000    5.2500    0.0000 N   0  0
    2.6000    4.5000    0.0000 C   0  0  1  0  0  0
    1.3018    5.2531    0.0000 C   0  0
    1.3039    6.7539    0.0000 C   0  0
    0.0075    7.5085    0.0000 C   0  0
    0.0127    9.0085    0.0000 C   0  0
    1.3144    9.7540    0.0000 C   0  0
    2.6108    8.9995    0.0000 C   0  0
    2.6056    7.4995    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    3.8989    2.2498    0.0000 O   0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    2.2671   -0.3977    0.0000 C   0  0
    3.7447   -0.1350    0.0000 C   0  0
    4.3763    1.2115    0.0000 C   0  0
    5.8624    1.0076    0.0000 N   0  0
    6.1274   -0.4680    0.0000 C   0  0
    4.8053   -1.1766    0.0000 C   0  0
    4.7579   -2.6758    0.0000 C   0  0
    6.0326   -3.4665    0.0000 C   0  0
    7.3547   -2.7579    0.0000 C   0  0
    7.4021   -1.2586    0.0000 C   0  0
    3.7225    2.7363    0.0000 N   0  0
    2.7547    3.8834    0.0000 C   0  0
    3.2644    5.2942    0.0000 O   0  0
    1.2772    3.6197    0.0000 C   0  0  1  0  0  0
    0.3094    4.7668    0.0000 C   0  0
   -1.1681    4.5032    0.0000 C   0  0
   -2.1371    5.6482    0.0000 C   0  0
   -3.6132    5.3817    0.0000 C   0  0
   -4.1204    3.9701    0.0000 C   0  0
   -3.1515    2.8250    0.0000 C   0  0
   -1.6754    3.0915    0.0000 C   0  0
    0.7676    2.2090    0.0000 N   0  0
    3.9020   -2.2492    0.0000 C   0  0  1  0  0  0
    5.2023   -1.5013    0.0000 C   0  0
    2.6045   -1.4966    0.0000 O   0  0
    2.5982   -1.4969    0.0000 C   0  0
    2.6023   -2.9977    0.0000 C   0  0
    1.1251   -3.2633    0.0000 C   0  0
    0.1558   -2.1174    0.0000 C   0  0
   -1.3205   -2.3828    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  1
 17 19  1  0
 16 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  6
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 30 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41  1  1  0
 41 42  1  6
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 43  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 26 52  1  6
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 57  1  0
 55 63  1  6
  8 64  1  0
 64 65  1  6
 64 66  1  0
  4 67  1  1
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22982

> <plate>
PLATE 006

> <well>
B5

> <supplier_cmpd_name>
Octreotide

> <ctcr_id>
11135

> <supplier_cmpd_id>
T2584

> <smiles>
C1(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@@H](C)O)CO)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1ccccc1)N)[C@@H](C)O)CCCCN

> <pd_targets>
{SSTR2,SSTR4,SSTR5,ABCB11,SSTR1,SSTR3}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Primary active transporter","Peptide receptor (family A GPCR)","ATP-binding cassette","Short peptide receptor (family A GPCR)","
ABCB subfamily","Somatostatin receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Somatostatin receptors","ABCB subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism",
"Peptide ligand-binding receptors","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{SSTR2,SSTR3,SSTR5}

> <broad_moa>
{"somatostatin receptor agonist"}

> <synonyms>
{Octreotide,Sandostatin,83150-76-9,83150769,"SMS 201-995","SMS 201995",UNII-RWM8CCW8GP,UNIIRWM8CCW8GP,79517-01-4,79517014,RWM8CCW8GP,SMS-201-995,SMS201995,CHEMBL1680,"83150-76-9 (free base)","83150769
 (free base)",MFCD00871400,"Octreotidum (Latin)","Octreotida (Spanish)",Octrotide,Longastatin,Octreotida,Octreotidum,DRG-011,DRG011,T2584}

> <pdid>
PD014663

> <targets>
{"Somatostatin Receptor"}

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

> <pubchem_cids>
{448601}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   -2.4346  -11.6804    0.0000 C   0  0
   -1.4185  -10.5759    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 N   0  0
   -0.8500   -8.0388    0.0000 C   0  0
    0.6137   -8.3668    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  2  0  0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    3.8971    0.7500    0.0000 O   0  0
   -2.1929   -3.7413    0.0000 C   0  0
   -1.9870  -13.1130    0.0000 S   0  0
   -3.0025  -14.2169    0.0000 O   0  0
   -0.5233  -13.4409    0.0000 O   0  0
   -1.5390  -14.5445    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 12 11  1  6
 13 12  1  1
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  0
 22 13  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25  9  1  0
 25 12  1  0
 25 26  1  6
 21 27  1  6
 18 28  1  1
 14 29  1  6
  8 30  1  1
  1 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22983

> <plate>
PLATE 006

> <well>
B6

> <supplier_cmpd_name>
Tauroursodeoxycholic Acid

> <ctcr_id>
11140

> <supplier_cmpd_id>
T2532

> <smiles>
C(CNC(=O)CC[C@H]([C@H]1CC[C@H]2[C@@H]3[C@H](C[C@@H]4C[C@@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O)C)S(=O)(=O)O

> <pd_targets>
{PLA2G1B,GPBAR1,SLC10A2,ENPP2,NR1H4,ABCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Hydrolase,"Family A G protein-coupled receptor","Electrochemical transporter",Phosphodiesterase,"Small molecule receptor (family A GPCR)","SLC superfamily of so
lute carriers","Lipid-like ligand receptor (family A GPCR)","SLC10 family of sodium-bile acid co-transporters","Steroid-like ligand receptor","Transcription factor","Nuclear receptor","Primary active 
transporter","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group H","ABCC subfamily","ABCB subfamily","Nuclear hormone receptor subfamily 1 group 
H member 4"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Glycerophospholipid turnover","G protein-coupled receptors","SLC superfamily of solute carriers","LPA synthesis","Phospholipase A<sub>2</sub>","Bile acid receptor","SL
C10 family of sodium-bile acid co-transporters","Nuclear hormone receptors","ATP-binding cassette transporter family","1H. Liver X receptor-like receptors","ABCC subfamily","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of vitamins and cofactors","Phospholipid metabolism","Leishmania infection","Metabolism of steroids","Metabolism of water-so
luble vitamins and cofactors","Glycerophospholipid biosynthesis","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Vitamin B5 (pantothenate) metabolism","Acyl chain remod
elling of PC","Anti-inflammatory response favouring Leishmania parasite infection","Recycling of bile acids and salts","ADORA2B mediated anti-inflammatory cytokines production",Hemostasis,"Platelet ac
tivation","signaling and aggregation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hy
droxycholesterol","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{}

> <broad_moa>
{"cholesterol inhibitor"}

> <synonyms>
{"Tauroursodeoxycholic acid",14605-22-2,14605222,"14605 22 2",TUDCA,Tauroursodeoxycholate,Ursodeoxycholyltaurine,Taurolite,Taurursodiol,"UR 906",UNII-60EUX8MN5X,UNII60EUX8MN5X,"UNII 60EUX8MN5X","Ursod
eoxy cholic acid",60EUX8MN5X,CHEMBL272427,CHEBI:80774,"Sodium tauroursodeoxycholate",T2532,T2A2481,"Tauroursodeoxycholic Acid","Taurochenodeoxycholic Acid"}

> <pdid>
PD016227

> <targets>
{CYP3A}

> <classes>
{Metabolism}

> <pubchem_cids>
{9848818}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 63 68  0  0  1  0            999 V2000
   24.4700   -3.5054    0.0000 Ca  0  2
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 F   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    4.0196    1.4570    0.0000 C   0  0
    3.2676    2.7548    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    7.7858   -7.5171    0.0000 O   0  5
   20.6733   -5.2632    0.0000 O   0  0
   19.3730   -6.0109    0.0000 C   0  0  2  0  0  0
   18.0748   -5.2578    0.0000 C   0  0
   18.0769   -3.7570    0.0000 C   0  0  2  0  0  0
   19.3773   -3.0093    0.0000 O   0  0
   16.7787   -3.0039    0.0000 C   0  0
   16.7808   -1.5031    0.0000 C   0  0
   15.4826   -0.7500    0.0000 C   0  0
   15.4826    0.7500    0.0000 C   0  0
   14.1836    1.5000    0.0000 N   0  0
   12.8845    0.7500    0.0000 C   0  0
   11.5855    1.5000    0.0000 C   0  0
   10.2865    0.7500    0.0000 C   0  0
   10.2865   -0.7500    0.0000 C   0  0
   11.5855   -1.5000    0.0000 C   0  0
   12.8845   -0.7500    0.0000 C   0  0
   14.1836   -1.5000    0.0000 C   0  0
   14.1836   -3.0008    0.0000 C   0  0
   12.8857   -3.7529    0.0000 C   0  0
   12.8881   -5.2529    0.0000 C   0  0
   14.1884   -6.0009    0.0000 C   0  0
   14.1907   -7.5009    0.0000 F   0  0
   15.4862   -5.2488    0.0000 C   0  0
   15.4838   -3.7488    0.0000 C   0  0
   16.7823    1.5004    0.0000 C   0  0
   18.2032    1.4570    0.0000 C   0  0
   17.4512    2.7548    0.0000 C   0  0
   19.3709   -7.5117    0.0000 C   0  0
   20.6691   -8.2648    0.0000 C   0  0
   20.6669   -9.7648    0.0000 O   0  0
   21.9694   -7.5171    0.0000 O   0  5
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  9  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 10 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
  3 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 43  1  0
 48 49  2  0
 49 40  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 56 50  1  0
 41 57  1  0
 57 58  1  0
 58 59  1  0
 59 57  1  0
 34 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
M  CHG  3   1   2  32  -1  63  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22984

> <plate>
PLATE 006

> <well>
B7

> <supplier_cmpd_name>
Pitavastatin calcium

> <ctcr_id>
7423

> <supplier_cmpd_id>
T2534

> <smiles>
[Ca+2].O[C@H](C[C@H](O)C=Cc1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)[O-].O[C@H](C[C@H](O)C=Cc5c(nc6ccccc6c5c7ccc(F)cc7)C8CC8)CC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pitavastatin calcium (Livalo)",HMS3884M08,s1759,CCG-270551,CCG270551,SW222228-1,SW2222281,Q27166402,S1759,"Pitavastatin Calcium"}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{132803}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0102   -7.5017    0.0000 N   0  0
    1.3123   -8.2482    0.0000 N   0  0
    1.3177   -9.7490    0.0000 C   0  0
    2.6197  -10.4955    0.0000 C   0  0
    3.9210  -11.2416    0.0000 N   0  0
    0.0205  -10.5037    0.0000 C   0  0
   -1.2760  -11.2581    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  3  0
 15 18  1  0
 18 19  3  0
 12 20  1  0
 20 21  2  0
 21  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22985

> <plate>
PLATE 006

> <well>
B8

> <supplier_cmpd_name>
Levosimendan

> <ctcr_id>
7199

> <supplier_cmpd_id>
T2530

> <smiles>
C[C@@H]1CC(=O)NN=C1c2ccc(NN=C(C#N)C#N)cc2

> <pd_targets>
{PDE3A,PDE3B,TNNC1,TNNI3,TNNT2,KCNJ11,KCNJ8}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Ion channel",Phosphodiesterase,"Voltage-gated ion channel","Phosphodiesterase 3","Potassium channels","Phosphodiesterase 3A","Inwardly rectifying potassium channel"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Cyclic nucleotide turnover/signalling","Potassium channels",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Inwardly rectifying potassium cha
nnels"}

> <pathway_reactome>
{"Muscle contraction",Disease,"Neuronal System","Signal Transduction","Striated Muscle Contraction","Disorders of transmembrane transporters","Potassium Channels","Signaling by GPCR","ABC transporter 
disorders","Inwardly rectifying K+ channels","GPCR downstream signalling","Defective ABCC8 can cause hypo- and hyper-glycemias","ATP sensitive Potassium channels","G alpha (s) signalling events"}

> <broad_targets>
{KCNJ11,KCNJ8,PDE3A,TNNC1}

> <broad_moa>
{"calcium sensitizer"}

> <synonyms>
{ACT02710,BCP07048,LEVOSIMENDAN,141505-33-1,141505331,Simdax,(-)-OR-1259,()OR1259,UNII-C6T4514L4E,UNIIC6T4514L4E,OR-1259,OR1259,CHEBI:50567,C6T4514L4E,Levosimedan,DSSTox_CID_26445,DSSToxCID26445,DSSTo
x-CID-26445,"DSSTox CID 26445",DSSTox_RID_81620,DSSToxRID81620,DSSTox-RID-81620,"DSSTox RID 81620",DSSTox_GSID_46445,DSSToxGSID46445,DSSTox-GSID-46445,"DSSTox GSID 46445",(R)-Simendan,(R)Simendan,levo
simendanum,SMR002529692,"Simdax (TN)",CAS-141505-33-,CAS14150533,S2446,Levosimendan}

> <pdid>
PD001659

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3033825}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.6493   -9.7169    0.0000 C   0  0
    4.4967   -8.4792    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 O   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  9  2  0
 14 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22986

> <plate>
PLATE 006

> <well>
B9

> <supplier_cmpd_name>
Pimobendan

> <ctcr_id>
4576

> <supplier_cmpd_id>
T1708

> <smiles>
COc1ccc(cc1)c2[nH]c3ccc(cc3n2)C4=NNC(=O)CC4C

> <pd_targets>
{PDE3A,PDE3B,AGTR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Phosphodiesterase,"Family A G protein-coupled receptor","Phosphodiesterase 3","Peptide receptor (family A GPCR)","Phosphodiesterase 3A","Short peptide receptor (family A GP
CR)","Angiotensin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Angiotensin receptors"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{74150-27-9,74150279,pimobendane,Acardi,dl-Pimobendan,dlPimobendan,(-)-Pimobendan,()Pimobendan,Pimobendanum,"Pimobendan, (-)-","Pimobendan, ()","UD-CG 115","UDCG 115","Pimobendan (Vetmedin)",UNII-613J
XV89SU,UNII613JXV89SU,UNII-9HTU209Z0N,UNII9HTU209Z0N,118428-37-8,118428378,"BRN 4207330",CHEMBL24646,UD-CG-115BS,UDCG115BS,613JXV89SU,9HTU209Z0N,UD,T1708,S1550,Pimobendan}

> <pdid>
PD000457

> <targets>
{PDE,Phosphodiesterase (PDE)}

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

> <pubchem_cids>
{4823}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    5.9951   -8.5916    0.0000 C   0  0
    4.4995   -8.4778    0.0000 C   0  0
    3.6534   -9.7165    0.0000 C   0  0
    5.1489   -9.8299    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 11  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22987

> <plate>
PLATE 006

> <well>
B10

> <supplier_cmpd_name>
ZLN005

> <ctcr_id>
7914

> <supplier_cmpd_id>
T1802

> <smiles>
CC(C)(C)c1ccc(cc1)c2[nH]c3ccccc3n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{ZLN005,49671-76-3,49671763,2-(4-(tert-butyl)phenyl)-1H-benzo(d)imidazole,2(4(tertbutyl)phenyl)1Hbenzo(d)imidazole,2-(4-tert-butylphenyl)-1H-benzimidazole,2(4tertbutylphenyl)1Hbenzimidazole,2-(4-tert-
butylphenyl)-1H-benzo(d)imidazole,2(4tertbutylphenyl)1Hbenzo(d)imidazole,CBMicro_034305,CBMicro034305,CBMicro-034305,"CBMicro 034305",SCHEMBL6755306,CHEMBL4303368,AOB6265,DTXSID60358473,EX-A690,EXA690
,"ZLN 005",HMS3653P03,ZINC,T1802,S7447}

> <pdid>
PD010312

> <targets>
{Autophagy,PGC-1±}

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

> <pubchem_cids>
{899323}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 16  0  0  0  0            999 V2000
    7.6943   -1.8787    0.0000 O   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2704   -2.2385    0.0000 N   0  0
   -0.0294   -2.9873    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  3 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22988

> <plate>
PLATE 006

> <well>
B11

> <supplier_cmpd_name>
Carbidopa Hydrate

> <ctcr_id>
7082

> <supplier_cmpd_id>
T2148

> <smiles>
O.CC(Cc1ccc(O)c(O)c1)(NN)C(O)=O

> <pd_targets>
{KDM4E,ALDH1A1,FFP,MAPK1,HSD17B10,HPGD,CYP3A4,LMNA,MAPT,ALD,REP,THPO,ALOX15,POLB,TDP1,CYP1A2,LCK,FYN,DDC,HIF1A,MTOR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other nuclear protein","Other cytosolic protein","Unclassified protein",Eraser,Oxidoreductase,Transferase,Kinase,"Cytochrome P450",Hydrolase,Lyase,"Lysine demethylase",
"Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 1","Jumonji domain-containing","CMGC protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 1A","TK protein kinas
e group","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA","Transcription fac
tor","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Cytochrome P450","Anti-infective targets","Catalytic receptors","Carboxylases and
 decarboxylases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CYP3 family","Viral protein targets",Lipoxygenases,"CYP1 family","Receptor 
kinases",Decarboxylases,"Mitogen-activated protein kinases (MAP kinases)","Coronavirus (CoV) proteins","TK: Tyrosine kinase","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family",Atypic
al,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Cell Cycle","Neuronal System",Disease,Hemostasis,"DNA Repair","Biological oxidations","Innate Immune System","Metabolism of amino acids and derivatives","Metabolism of lip
ids",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Platelet activation","signaling and aggregation","Base Excision Repair","DNA Double-Strand Break Repair","Phase I - Functiona
lization of compounds","Toll-like Receptor Cascades","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Neurotransmitter receptors and postsy
naptic signal transmission","SARS-CoV Infections","Platelet Aggregation (Plug Formation)","Resolution of Abasic Sites (AP sites)","Nonhomologous End-Joining (NHEJ)","HIV Infection","Metabolism of amin
e-derived hormones","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events"
,"SARS-CoV-2 Infection","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Cytochrome P450 - arranged by substrate type","Host Interacti
ons of HIV factors","Catecholamine biosynthesis","MyD88 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Mitotic Anaphase","Post NMDA receptor act
ivation events","SARS-CoV-2 Genome Replication and Transcription","Biosynthesis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair",Xenobiotics,"The role of Nef in HIV-1 replication and d
isease pathogenesis","MAP kinase activation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-2 genome","Bi
osynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nef-mediates down modulation of cell surface receptors by recruiting them to 
clathrin adapters","Nef and signal transduction","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Nef Mediated CD4 Down-regulation","ERK/MAPK t
argets","ERKs are inactivated","Cellular responses to external stimuli","Gene expression (Transcription)","Cellular responses to stress","RNA Polymerase II Transcription","Cellular response to hypoxia
","Generic Transcription Pathway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expr
ession and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{DDC}

> <broad_moa>
{"aromatic L-amino acid decarboxylase inhibitor"}

> <synonyms>
{"Carbidopa hydrate",38821-49-7,38821497,"38821-49-7 (hydrate)","38821497 (hydrate)","3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid hydrate","3(3,4dihydroxyphenyl)2hydrazinyl2methylpropa
noic acid hydrate","3-(3,4-dihydroxyphenyl)-2-hydrazineyl-2-methylpropanoic acid hydrate","3(3,4dihydroxyphenyl)2hydrazineyl2methylpropanoic acid hydrate",CHEMBL71946,SCHEMBL9064019,HMS3259B14,BCP2850
8,SAM002703129,CPD001566944}

> <pdid>
PD001371

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441291}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 41 43  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7913    3.0067    0.0000 C   0  0
   -9.0908    3.7559    0.0000 F   0  0
   -7.7908    1.5067    0.0000 F   0  0
   -9.0900    2.2561    0.0000 F   0  0
   -5.1924    7.5079    0.0000 C   0  0
   -3.8938    8.2587    0.0000 F   0  0
   -6.4917    8.2575    0.0000 F   0  0
   -5.1931    9.0079    0.0000 F   0  0
   -3.8999    0.7576    0.0000 C   0  0
   -3.9051   -0.7424    0.0000 O   0  0
   -5.1972    1.5121    0.0000 O   0  0
   -6.4991    0.7670    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -5.1973   -3.0013    0.0000 F   0  0
   -3.8973   -5.2504    0.0000 F   0  0
   -5.1965   -4.5011    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37  6  1  0
 37 32  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22989

> <plate>
PLATE 006

> <well>
C2

> <supplier_cmpd_name>
Torcetrapib

> <ctcr_id>
7829

> <supplier_cmpd_id>
T2499

> <smiles>
CCOC(=O)N1C(CC)CC(N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F

> <pd_targets>
{CETP}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Pore-forming toxins (proteins and peptides)"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction","Signaling by Nuclear Receptors","NR1H2 and NR1H3-mediated signaling","NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux"}

> <broad_targets>
{CETP}

> <broad_moa>
{"cholesteryl ester transfer protein inhibitor"}

> <synonyms>
{SCHEMBL126708,HMS3656F10,HMS3740C11,HMS3872H03,BCP27677,NCGC00389701-02,NCGC0038970102,FT-0675298,FT0675298,"CP-529414; CP529414; CP 529414; CP-529,414; CP529,414; CP 529,414","CP529414; CP529414; CP
 529414; CP529,414; CP529,414; CP 529,414",S2792,Torcetrapib}

> <pdid>
PD013009

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9851652}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.2990   -5.2508    0.0000 O   0  0
    1.2995   -3.7508    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.6016   -1.5004    0.0000 C   0  0
    1.3910   -0.6366    0.0000 N   0  0
    1.8593    0.7885    0.0000 C   0  0
    3.3593    0.7835    0.0000 C   0  0
    4.2464    1.9908    0.0000 C   0  0
    5.7383    1.8269    0.0000 C   0  0
    6.8939    1.0612    0.0000 C   0  0
    5.5206    0.4578    0.0000 C   0  0
    6.6268    3.0369    0.0000 C   0  0
    6.0246    4.4107    0.0000 F   0  0
    7.5152    4.2455    0.0000 F   0  0
    8.1177    2.8720    0.0000 F   0  0
    3.8180   -0.6446    0.0000 N   0  0
   -0.0002   -3.0004    0.0000 C   0  0
   -1.2993   -3.7504    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -2.5983   -1.5004    0.0000 C   0  0
   -1.2993   -0.7504    0.0000 C   0  0
   -0.0002   -1.5004    0.0000 C   0  0
   -3.8980   -0.7500    0.0000 N   0  0
   -5.2504   -1.3689    0.0000 C   0  0
   -6.2523   -0.2526    0.0000 C   0  0
   -5.5003    1.0452    0.0000 C   0  0
   -4.0335    0.7310    0.0000 N   0  0
    2.6232   -4.5181    0.0000 C   0  0
    2.6215   -6.0181    0.0000 F   0  0
    3.4886   -5.0192    0.0000 F   0  0
    3.4899   -4.0193    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  7 16  1  0
 16  4  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22990

> <plate>
PLATE 006

> <well>
C3

> <supplier_cmpd_name>
MK5046

> <ctcr_id>
11713

> <supplier_cmpd_id>
T2126

> <smiles>
OC(Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)n1cccn1)C(F)(F)F

> <pd_targets>
{BRS3,NMBR,GRPR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","GRP-related receptor","Neuromedin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Bombesin receptors","Class A Orphans"}

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

> <broad_targets>
{BRS3,GRPR,NMBR}

> <broad_moa>
{"bombesin receptor agonist"}

> <synonyms>
{(S)-MK-5046,(S)MK5046,1022152-69-7,1022152697,SCHEMBL3501104,AKOS026750364,T2126,MK5046}

> <pdid>
PD049717

> <targets>
{BRS-3}

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

> <pubchem_cids>
{25026247}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.8154    4.6596    0.0000 O   0  0
   -3.9334    5.8739    0.0000 C   0  0
   -4.5432    7.2453    0.0000 C   0  0
   -3.6635    8.4602    0.0000 N   0  0
   -4.2757    9.8296    0.0000 C   0  0
   -5.7677    9.9841    0.0000 C   0  0
   -6.6475    8.7692    0.0000 C   0  0
   -6.0353    7.3998    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8983   -0.7512    0.0000 F   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  1 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22991

> <plate>
PLATE 006

> <well>
C4

> <supplier_cmpd_name>
XEN-445

> <ctcr_id>
11714

> <supplier_cmpd_id>
T2249

> <smiles>
c1(ccc(c(c1)C(=O)O)N1C[C@H](CC1)OCc1ncccc1)C(F)(F)F

> <pd_targets>
{LIPG,LIPC,LPL}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,Hydrolases}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of vitamins and cofactors","Plasma lipoprotein remodeling","Plasma lipoprotein clearance
","Metabolism of fat-soluble vitamins","HDL remodeling","Chylomicron clearance","Retinoid metabolism and transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EN44,XEN445,1515856-92-4,1515856924,XEN-445,"XEN 445",CHEMBL3093392,AOB6647,EX-A489,EXA489,SYN5250,BCP09751,BDBM50444138,MFCD28166367,AKOS027470301,ZINC103252336,CS-3144,CS3144,NCGC00371158-01,NCGC00
37115801,NCGC00371158-05,NCGC0037115805,AC-32877,AC32877,AS-16605,AS16605,HY-12246,HY12246,J-690194,J690194,T2249}

> <pdid>
PD012998

> <targets>
{"endothelial lipase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{72736173}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 N   0  0
   -5.1932   -3.0039    0.0000 C   0  0
   -6.4896   -3.7585    0.0000 C   0  0
   -6.4844   -5.2585    0.0000 C   0  0
   -5.1828   -6.0040    0.0000 C   0  0
   -3.8863   -5.2495    0.0000 C   0  0
   -2.5847   -5.9950    0.0000 Cl  0  0
   -3.8915   -3.7495    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  7  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22992

> <plate>
PLATE 006

> <well>
C5

> <supplier_cmpd_name>
Silmitasertib

> <ctcr_id>
4306

> <supplier_cmpd_id>
T2259

> <smiles>
OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24

> <pd_targets>
{CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,DYRK1A,DYRK1B,TBK1,PIM1,CCNB1,CCNB2,CCNB3,CDK1,DAPK3,CLK2,PIM2,CLK3,HIPK3,FLT3,CCNE1,CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Protein kinase regulatory subunit","Other protein kinase group","CMGC protein kinase group","CAMK protein kinase group","TK protein kinase group","Other protein kinase
 CK2 family","CMGC protein kinase DYRK family","Other protein kinase IKK family","CAMK protein kinase PIM family","CMGC protein kinase CDK family","CAMK protein kinase DAPK family","CMGC protein kinas
e CLK family","Tyrosine protein kinase PDGFR family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase HIPK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Dual-specificit
y tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Other protein kinases","PIM family","Death-associated kinase (DAPK) family","CLK family","TK: Tyrosine kinase","Dyrk1 subfamily","Casein
 kinase 2 (CK2) family","IKK family","HIPK subfamily","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Immune System",Disease,"Programmed Cell Death","Signal Transduction",Mitotic,"RNA Polymerase II Transcription","Innate Immune System","Diseases of sign
al transduction by growth factor receptors and second messengers",Apoptosis,"Signaling by Receptor Tyrosine Kinases","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Toll-like R
eceptor Cascades","FLT3 signaling in disease","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Insulin receptor","G0 and Early G1","Transcriptional Regulation by TP53","To
ll Like Receptor 4 (TLR4) Cascade","Signaling by FLT3 ITD and TKD mutants","Caspase activation via Dependence Receptors in the absence of ligand","Insulin receptor signalling cascade","Regulation of T
P53 Activity","MyD88-independent TLR4 cascade","STAT5 activation downstream of FLT3 ITD mutants","IRS-mediated signalling","Regulation of TP53 Activity through Phosphorylation","TRIF(TICAM1)-mediated 
TLR4 signaling","PI3K Cascade","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{CSNK2A1,CSNK2A2,DAPK3,HIPK3}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{X494,Silmitasertib,1009820-21-6,1009820216,CX-4945,CX4945,"5-((3-Chlorophenyl)amino)benzo(c)(2,6)naphthyridine-8-carboxylic acid","5((3Chlorophenyl)amino)benzo(c)(2,6)naphthyridine8carboxylic acid","
CX-4945 (Silmitasertib)","CX4945 (Silmitasertib)","CX 4945",UNII-C6RWP0N0L2,UNIIC6RWP0N0L2,"5-(3-chlorophenylamino)benzo(c)(2,6)naphthyridine-8-carboxylic acid","5(3chlorophenylamino)benzo(c)(2,6)naph
thyridine8carboxylic acid",5-((3-chlo,5((3chlo,T2259,S2248,SY-CX-4945,silmitasertib}

> <pdid>
PD003261

> <targets>
{"Casein Kinase",Others,PKC,CK2}

> <classes>
{Others}

> <pubchem_cids>
{24748573}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22993

> <plate>
PLATE 006

> <well>
C6

> <supplier_cmpd_name>
Benurestat

> <ctcr_id>
4009

> <supplier_cmpd_id>
T3315

> <smiles>
ONC(=O)CNC(=O)c1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"urease inhibitor"}

> <synonyms>
{Benurestat,38274-54-3,38274543,4-Chloro-N-(2-(hydroxyamino)-2-oxoethyl)benzamide,4ChloroN(2(hydroxyamino)2oxoethyl)benzamide,EU-2826,EU2826,"EU 2826","2-(p-Chlorobenzamido)acetohydroxamic acid","2(pC
hlorobenzamido)acetohydroxamic acid",UNII-9RA9A22Z0W,UNII9RA9A22Z0W,9RA9A22Z0W,4-chloro-N-(2-(hydroxyamino)-2-oxoethyl)benzamide,4chloroN(2(hydroxyamino)2oxoethyl)benzamide,NSC220913,Benurstat,"NSC 22
0913;",T3315,1505410,BENURESTAT}

> <pdid>
PD000506

> <targets>
{}

> <classes>
{"urease inhibitor"}

> <pubchem_cids>
{38000}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 75 80  0  0  0  0            999 V2000
   47.0353   -0.8164    0.0000 O   0  0
    6.4888   -0.7587    0.0000 C   0  0
    7.7890   -1.5067    0.0000 C   0  0
    9.0868   -0.7546    0.0000 C   0  0
   10.3870   -1.5026    0.0000 C   0  0
   11.6872   -0.7528    0.0000 O   0  0
   12.9870   -1.5031    0.0000 C   0  0
   14.2871   -0.7533    0.0000 C   0  0
   15.5870   -1.5035    0.0000 C   0  0
   16.8871   -0.7538    0.0000 S   0  0
   18.1863   -1.5036    0.0000 O   0  0
   16.8874    0.7462    0.0000 O   0  0
   18.1862   -0.0038    0.0000 C   0  0
   10.3894   -3.0026    0.0000 C   0  0
    9.0915   -3.7546    0.0000 C   0  0
    9.0939   -5.2546    0.0000 C   0  0
    7.7912   -3.0067    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1251    4.3735    0.0000 O   0  0
   -5.6608    1.8315    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
   32.8371   -0.7587    0.0000 C   0  0
   34.1373   -1.5067    0.0000 C   0  0
   35.4351   -0.7546    0.0000 C   0  0
   36.7353   -1.5026    0.0000 C   0  0
   38.0355   -0.7528    0.0000 O   0  0
   39.3353   -1.5031    0.0000 C   0  0
   40.6355   -0.7533    0.0000 C   0  0
   41.9353   -1.5035    0.0000 C   0  0
   43.2354   -0.7538    0.0000 S   0  0
   44.5346   -1.5036    0.0000 O   0  0
   43.2357    0.7462    0.0000 O   0  0
   44.5345   -0.0038    0.0000 C   0  0
   36.7377   -3.0026    0.0000 C   0  0
   35.4398   -3.7546    0.0000 C   0  0
   35.4422   -5.2546    0.0000 C   0  0
   34.1395   -3.0067    0.0000 C   0  0
   32.8398   -3.7571    0.0000 C   0  0
   32.8398   -5.2571    0.0000 C   0  0
   31.5407   -6.0070    0.0000 C   0  0
   30.2417   -5.2570    0.0000 C   0  0
   30.2416   -3.7570    0.0000 C   0  0
   28.9434   -3.0039    0.0000 C   0  0
   28.9456   -1.5031    0.0000 O   0  0
   27.6474   -0.7500    0.0000 C   0  0
   27.6473    0.7500    0.0000 C   0  0
   26.3483    1.5000    0.0000 C   0  0
   25.0493    0.7500    0.0000 C   0  0
   23.6235    1.2135    0.0000 C   0  0
   23.1578    2.6376    0.0000 C   0  0
   21.6894    2.9478    0.0000 C   0  0
   21.2232    4.3735    0.0000 O   0  0
   20.6875    1.8315    0.0000 O   0  0
   22.7419    0.0000    0.0000 C   0  0
   23.6235   -1.2135    0.0000 O   0  0
   25.0493   -0.7500    0.0000 C   0  0
   26.3483   -1.5000    0.0000 C   0  0
   31.5408   -3.0070    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  5 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 28  1  0
 36 37  2  0
 37 25  1  0
 22 38  2  0
 38 18  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  2  0
 47 50  1  0
 42 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 40  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 66 71  1  0
 71 72  1  0
 72 73  1  0
 73 65  1  0
 73 74  2  0
 74 62  1  0
 59 75  2  0
 75 55  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22994

> <plate>
PLATE 006

> <well>
C7

> <supplier_cmpd_name>
TAK875

> <ctcr_id>
4425

> <supplier_cmpd_id>
T2351

> <smiles>
O.Cc1cc(OCCCS(=O)(=O)C)cc(C)c1c2cccc(COc3ccc4C(CC(=O)O)COc4c3)c2.Cc5cc(OCCCS(=O)(=O)C)cc(C)c5c6cccc(COc7ccc8C(CC(=O)O)COc8c7)c6

> <pd_targets>
{FFAR1,SLCO1B3,ABCC2,SLCO1B1,SLC10A1}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Primary active transporter","Small molecule receptor (family A GPCR)","SLC superfamily of solute c
arriers","ATP-binding cassette","Lipid-like ligand receptor (family A GPCR)","SLC21/SLCO family of organic anion transporting polypeptides","ABCC subfamily","SLC10 family of sodium-bile acid co-transp
orters","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Free fatty acid receptors","SLCO family of organic anion transport
ing polypeptides","ABCC subfamily","SLC10 family of sodium-bile acid co-transporters"}

> <pathway_reactome>
{Metabolism,Disease,"Integration of energy metabolism","Metabolism of lipids","Disorders of transmembrane transporters","Regulation of insulin secretion","Metabolism of steroids","ABC transporter diso
rders","Free fatty acids regulate insulin secretion","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Recycling of bil
e acids and salts"}

> <broad_targets>
{FFAR1}

> <broad_moa>
{"insulin secretagogue"}

> <synonyms>
{AK87,HMS3651J09,DA-45543,DA45543,FT-0772638,FT0772638,T2351,S2637,TAK875,TAK-875}

> <pdid>
PD012943

> <targets>
{GPR}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{76516068}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9498   -6.4949    0.0000 N   0  0
   -0.5420   -6.3307    0.0000 C   0  0
   -1.4309   -7.5400    0.0000 C   0  0
   -2.9180   -7.5171    0.0000 S   0  0
   -3.3865   -8.9421    0.0000 C   0  0
   -2.1761   -9.8280    0.0000 C   0  0
   -0.9594   -8.9505    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  4 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22995

> <plate>
PLATE 006

> <well>
C8

> <supplier_cmpd_name>
Ro 3306

> <ctcr_id>
7670

> <supplier_cmpd_id>
T2356

> <smiles>
O=C\1N=C(NCc2sccc2)SC1=C\c3ccc4ncccc4c3

> <pd_targets>
{CDK1,PRKCD,CLK2,CLK1,MAPK1,CDK2,DYRK1A,GSK3A,GSK3B,CCNA2,AURKA,CDK5,CDK5R1,CCNT1,CDK9,CCNB1,CCNE1,AURKB,CCNH,CDK7,MNAT1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","Other protein kinase group","CMGC protein kinase CDK family","AGC protein kinase PKC family","CMGC protein kinas
e CLK family","CMGC protein kinase MAPK family","CMGC protein kinase DYRK family","CMGC protein kinase GSK family","Other protein kinase AUR family","CMGC protein kinase CDC2 subfamily","AGC protein k
inase PKC delta subfamily","CMGC protein kinase ERK1","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK5 subfamil
y"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","Cyclin-dependent kinase (CD
K) family","Protein kinase C (PKC) family","CLK family","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Other protein 
kinases","CDK1 subfamily","Delta subfamily","ERK subfamily","Dyrk1 subfamily","Aurora kinase (Aur) family","CDK5 subfamily"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Immune System","Gene expression (Transcription)",Mitotic,"Intracellular signaling by second messengers","Innate Immune System","RNA Polymerase II Transcription","R
egulation of mitotic cell cycle","DAG and IP3 signaling","Toll-like Receptor Cascades","Generic Transcription Pathway","Mitotic G1 phase and G1/S transition","M Phase","APC/C-mediated degradation of c
ell cycle proteins","CaM pathway","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP53","G0 and Early G1","Mitotic Metaphase and Anaphase","Activation of APC/C and APC/C:Cdc20 med
iated degradation of mitotic proteins","Calmodulin induced events","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Activity","Mitotic Anaphase","APC/C:Cdc20 mediated degradation of mi
totic proteins","MAP kinase activation","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","APC:Cdc20 mediated degr
adation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C mediated 
degradation of Cyclin A","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CDK1}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{T2356,"EMD 217699","Ro 3306",217699}

> <pdid>
PD012836

> <targets>
{CDK}

> <classes>
{}

> <pubchem_cids>
{11631681}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.6531  -10.0886    0.0000 C   0  0
    1.1844   -9.7837    0.0000 O   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6931   -6.3225    0.0000 O   0  0
   -3.6915   -7.4420    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.3032   -3.9893    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2478   -4.6992    0.0000 O   0  0
    3.7156   -5.0084    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 14  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  3  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22996

> <plate>
PLATE 006

> <well>
C9

> <supplier_cmpd_name>
IC261

> <ctcr_id>
4966

> <supplier_cmpd_id>
T2440

> <smiles>
COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(OC)c1

> <pd_targets>
{LMNA,PMP22,THPO,CSNK1D,FTL,CYP2C19,NFO,LEF,BLM,HPGD,HIF1A,ALDH1A1,CYP2C9,CSNK1E,CHRM1,CYP3A4,CSNK1A1,MAPT,TP53,GMNN,CYP1A2,MAPK1}

> <pathway_gtopdb>
{"Other nuclear protein","Unclassified protein",Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein",Kinase,"Cytochrome P450",Hydrolase,Protease,Oxidoreductase,"Family A G prote
in-coupled receptor","Protein Kinase","Cytochrome P450 family 2","Metallo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","CK1 protein kinase 
group","Cytochrome P450 family 2C","Metallo protease MAE clan","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","CMGC protein kinase group","CK1 protein kinase CK1 family",
"Cytochrome P450 2C19","Metallo protease M34 family","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase E
RK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","CK1: Casein kinase 1","CYP2 family: drug metabolising subset","Prostaglandin synthases"
,"Acetylcholine receptors (muscarinic)","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","ER
K subfamily"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Hemostasis,"Vesicle-mediated transport",Metabolism,Disease,"DNA Repair","Cellular responses to external stimuli","Signal Transduction","Neuronal System","Immune S
ystem",Mitotic,"Nervous system development","Platelet activation","signaling and aggregation","Membrane Trafficking","Biological oxidations","Infectious disease","DNA Double-Strand Break Repair","Meta
bolism of lipids","Cellular responses to stress","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","Transmission across Chemical Synapses","Cell Cy
cle Checkpoints","Innate Immune System","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","Mitotic G2-G2/M phases","trans-Golgi Network
 Vesicle Budding","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular r
esponse to hypoxia","GPCR ligand binding","Signaling by WNT in cancer","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transi
tion","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","G2/M Transition","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","Uptake and function of anth
rax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",
"Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Signaling by AMER1 mutants","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkpoint","G1/S Transiti
on","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Anaphase","Centrosome maturation",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Amine ligand-binding
 receptors","Biosynthesis of maresins","Truncations of AMER1 destabilize the destruction complex","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Activation of the pre-r
eplicative complex","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Loss of proteins required for interphase microtubule organization from the centrosome","CYP2E1 reac
tions","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Stabilization of p53","Aromatic 
amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologo
us DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CSNK1A1,CSNK1D,CSNK1E,CSNK1G2}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{8661152,186611-52-9,186611529,"3-((2,4,6-trimethoxyphenyl)methylidene)-1H-indol-2-one","3((2,4,6trimethoxyphenyl)methylidene)1Hindol2one",IC-261,IC261,SU5607,"(E)-3-(2,4,6-trimethoxybenzylidene)indol
in-2-one","(E)3(2,4,6trimethoxybenzylidene)indolin2one","1,3-Dihydro-3-((2,4,6-trimethoxyphenyl)methylene)-2H-indol-2-one","1,3Dihydro3((2,4,6trimethoxyphenyl)methylene)2Hindol2one",Maybridge3_000754,
Maybridge3000754,Maybridge3-000754,"Maybridge3 000754",CHEMBL576349,GTPL5985,3,T2440,"EMD 400090",400090}

> <pdid>
PD002683

> <targets>
{"Casein Kinase"}

> <classes>
{}

> <pubchem_cids>
{3674}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    6.4995    3.7443    0.0000 O   0  0
    5.1969    1.4963    0.0000 C   0  0
    6.4947    0.7443    0.0000 O   0  0
    3.8967    0.7484    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
  3 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22997

> <plate>
PLATE 006

> <well>
C10

> <supplier_cmpd_name>
Taxifolin

> <ctcr_id>
2491

> <supplier_cmpd_id>
T1738

> <smiles>
O[C@@H]1[C@H](Oc2cc(O)c(O)cc2C1=O)c3ccc(O)c(O)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Quercetin, dihydro-","Quercetin, dihydro",MLS002607971,CHEMBL1969772,ZINC1668761,"2-(3,6,7-trihydroxy-chroman-4-one","2(3,6,7trihydroxychroman4one",NSC36398,"NSC 36398",TAXIFOLIN}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{54603556}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    6.4000    2.2500    0.0000 C   0  0
    6.4000    0.7500    0.0000 S   0  0
    6.4000   -0.7500    0.0000 O   0  0
    5.1007    0.0004    0.0000 O   0  0
    7.6992    0.0004    0.0000 O   0  0
   25.7859   -1.4983    0.0000 N   0  0
   25.7885   -2.9983    0.0000 C   0  0
   27.0891   -3.7457    0.0000 N   0  0
   24.4898   -3.7506    0.0000 N   0  0
   23.1885   -3.0028    0.0000 C   0  0
   21.8895   -3.7528    0.0000 C   0  0
   20.5905   -3.0027    0.0000 C   0  0
   20.5904   -1.5027    0.0000 C   0  0
   21.8895   -0.7528    0.0000 C   0  0
   23.1886   -1.5028    0.0000 C   0  0
   19.2922   -0.7496    0.0000 C   0  0
   17.9918   -1.4974    0.0000 O   0  0
   19.2943    0.7512    0.0000 O   0  0
   17.9961    1.5043    0.0000 C   0  0
   17.9961    3.0043    0.0000 C   0  0
   16.6971    3.7543    0.0000 C   0  0
   15.3980    3.0043    0.0000 C   0  0
   14.0990    3.7543    0.0000 C   0  0
   12.7999    3.0043    0.0000 C   0  0
   12.8000    1.5043    0.0000 C   0  0
   14.0990    0.7543    0.0000 C   0  0
   15.3980    1.5043    0.0000 C   0  0
   16.6971    0.7543    0.0000 C   0  0
   11.4986    3.7520    0.0000 C   0  0
   11.4960    5.2520    0.0000 N   0  0
   10.2007    3.0002    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  1  0
 32 33  2  0
 33 24  1  0
 29 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22998

> <plate>
PLATE 006

> <well>
C11

> <supplier_cmpd_name>
Nafamostat mesylate

> <ctcr_id>
6467

> <supplier_cmpd_id>
T2392

> <smiles>
C[S](O)(=O)=O.C[S](O)(=O)=O.NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc3cc(ccc3c2)C(N)=N

> <pd_targets>
{C1S,ALDH1A1,ASIC3,PRSS1,PLG,C1R,NGFG,F10,TPSAB1,ASIC2,HPN,ITGA2B,ITGB3,F2,ST14,ASIC1,HGFAC,MAPT,LMNA,TMPRSS2,TRPM7,F12,ICAM1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor","Unclassified protein","Other cytosolic protein","Other nuclear protein",Adhesion,Protease,Oxidoreductase,"Ligand-gated ion channel","Voltage-gated ion channe
l","Serine protease","Acid-sensing ion channel","Transient receptor potential channel","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Peptidases and proteinases","Ligand-gated ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","PA: Serine (S) Peptidases","Acid-sensing (proton-gated) ion cha
nnels (ASICs)",Integrins,Atypical,"S1: Chymotrypsin","Alpha kinase family","ChaK subfamily"}

> <pathway_reactome>
{"Immune System",Metabolism,"Transport of small molecules",Hemostasis,"Metabolism of proteins",Disease,"Extracellular matrix organization","Signal Transduction","Developmental Biology","Neuronal Syste
m","Cell Cycle","Innate Immune System","Biological oxidations","Ion channel transport","Metabolism of vitamins and cofactors","Platelet activation","signaling and aggregation","Regulation of Insulin-l
ike Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs)","Diseases of hemostasis","Degradation of the extracellular matrix","Signaling by Receptor Tyrosine
 Kinases",Keratinization,"Transmission across Chemical Synapses",Mitotic,"Infectious disease","Cytokine Signaling in Immune system","Complement cascade","Phase I - Functionalization of compounds","Sti
muli-sensing channels","Metabolism of water-soluble vitamins and cofactors","Response to elevated platelet cytosolic Ca2+","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)
","Activation of Matrix Metalloproteinases","Signaling by MET","Formation of the cornified envelope","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","SARS-CoV Infections","
Interferon Signaling","Initial triggering of complement","Ethanol oxidation","Cobalamin (Cbl","vitamin B12) transport and metabolism","Platelet degranulation","Defective factor IX causes hemophilia B"
,"MET Receptor Activation","Defective factor VIII causes hemophilia A","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","SARS-CoV-1 Infection","TRP channels","De
fective factor XII causes hereditary angioedema","Interferon gamma signaling","Creation of C4 and C2 activators","Defective F9 variant does not activate FX","Defective F8 cleavage by thrombin","Post N
MDA receptor activation events","Mitotic Anaphase","Attachment and Entry","Classical antibody-mediated complement activation","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembl
y","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ASIC1,ASIC2,ASIC3,C1R,PRSS1,TPSAB1,TRPM7}

> <broad_moa>
{"serine protease inhibitor"}

> <synonyms>
{"Nafamostat dimethanesulfonate","Nafamostat mesylate (USAN)",UNII-1D2T74921W,UNII1D2T74921W,FUT-175,FUT175,1D2T74921W,"FUT 175","6-Amidino-2-naphthyl p-guanidinobenzoate, dimethanesulfonate","6Amidin
o2naphthyl pguanidinobenzoate, dimethanesulfonate",AKOS026750464,"Nafamostat mesylate",82956-11-4,82956114,Futhan,nafamosta,T2392,S1386,"Nafamostat Mesylate"}

> <pdid>
PD013543

> <targets>
{Proteasome}

> <classes>
{Proteases}

> <pubchem_cids>
{11961431,54953,5311180}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
    1.6261    6.5033    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1300    6.3335    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  2  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
22999

> <plate>
PLATE 006

> <well>
D2

> <supplier_cmpd_name>
Telbivudine

> <ctcr_id>
4651

> <supplier_cmpd_id>
T1513

> <smiles>
CC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O

> <pd_targets>
{HBCAG,P,TK1,TMK,UL23}

> <pathway_gtopdb>
{"Structural protein",Enzyme,Transferase}

> <pathway_chembl>
{}

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

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{L-Thymidine,LThymidine,"1-(2-deoxypentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione","1(2deoxypentofuranosyl)5methylpyrimidine2,4(1H,3H)dione",3424-98-4,3424984,"1-(4-hydroxy-5-(hydroxymethyl)oxola
n-2-yl)-5-methylpyrimidine-2,4-dione","1(4hydroxy5(hydroxymethyl)oxolan2yl)5methylpyrimidine2,4dione",NSC21548,".beta.-D-Ribofuranoside, thymine-1 2-deoxy-",".beta.DRibofuranoside, thymine1 2deoxy",16
053-52-4,16053524,Thymidine,Methyl-d,Methyld,T1513,TWP2911,S1651,"NSC 21548",Telbivudine,DT}

> <pdid>
PD006189

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{1134}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 54 59  0  0  0  0            999 V2000
   13.9599   -4.0136    0.0000 C   0  0
   12.5708   -3.4477    0.0000 O   0  0
   11.3849   -4.3675    0.0000 C   0  0
   11.5889   -5.8536    0.0000 O   0  0
    9.9950   -3.8013    0.0000 N   0  0
    8.8090   -4.7211    0.0000 C   0  0
    9.0162   -6.2075    0.0000 C   0  0
   10.4060   -6.7719    0.0000 C   0  0
    7.8328   -7.1293    0.0000 C   0  0
    7.4191   -4.1548    0.0000 C   0  0
    7.2151   -2.6688    0.0000 O   0  0
    6.2352   -5.0730    0.0000 N   0  0
    6.2725   -6.5725    0.0000 C   0  0
    4.8578   -7.0713    0.0000 C   0  0
    3.9463   -5.8801    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.6428    5.2250    0.0000 C   0  0
   -8.1110    5.5322    0.0000 N   0  0
   -8.8568    4.2308    0.0000 C   0  0
   -7.8496    3.1193    0.0000 N   0  0
  -10.3489    4.0692    0.0000 C   0  0
  -10.9652    2.7146    0.0000 C   0  0
  -12.4530    2.9061    0.0000 C   0  0
  -12.7307    4.3801    0.0000 C   0  0
  -11.4145    5.0997    0.0000 N   0  0
  -11.2137    6.5844    0.0000 C   0  0
   -9.8257    7.1530    0.0000 O   0  0
  -12.4005    7.5031    0.0000 C   0  0
  -12.1993    8.9904    0.0000 N   0  0
  -13.3861    9.9091    0.0000 C   0  0
  -14.7741    9.3405    0.0000 O   0  0
  -13.1848   11.3963    0.0000 O   0  0
  -14.3710   12.3145    0.0000 C   0  0
  -13.7905    6.9371    0.0000 C   0  0
  -14.9757    7.8566    0.0000 C   0  0
  -13.9947    5.4510    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 34  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 39  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 46 52  1  0
 52 53  1  0
 52 54  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23000

> <plate>
PLATE 006

> <well>
D3

> <supplier_cmpd_name>
Daclatasvir dihydrochloride

> <ctcr_id>
5747

> <supplier_cmpd_id>
T1786

> <smiles>
COC(=O)NC(C(C)C)C(=O)N1CCCC1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)C6CCCN6C(=O)C(NC(=O)OC)C(C)C

> <pd_targets>
{CYP2C9,NS5A,CYP3A4,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel","Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Potassium channels","Cytochrome P450 family 2C","Cytoc
hrome P450 family 3A","Voltage-gated potassium channel","Cytochrome P450 2C9","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cytochrome P450","Voltage-gated ion channels","CYP2 family: drug metabolising subset","CYP3 family","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Biological oxidations","Metabolism of lipids","Cardiac conduction","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPM
s)","Phase 3 - rapid repolarisation","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","CYP2E1 reactions","Biosynthesis of maresi
n-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ACLATASVIR (BMS790052","Daclatasvir Impurity 4",HCV-IN-24,HCVIN24,BMS-790052,BMS790052,"Daclatasvir (BMS-790052)","Daclatasvir (BMS790052)",1009107-27-0,1009107270,1214735-16-6,1214735166,HMS3654H14
,AKOS032960357,AC-30000,AC30000,DB-021083,DB021083,DB-058529,DB058529,FT-0771596,FT0771596,FT-0772670,FT0772670,J-004503,J004503,J-523213,J523213,1417333-83-5,1417333835,T1786,S1482,"Daclatasvir dihyd
rochloride"}

> <pdid>
PD011172

> <targets>
{"HCV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{74349335}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -5.1923   -1.5047    0.0000 Cl  0  0
   -7.8059    2.9863    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 15 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23001

> <plate>
PLATE 006

> <well>
D4

> <supplier_cmpd_name>
Alda-1

> <ctcr_id>
11715

> <supplier_cmpd_id>
T2662

> <smiles>
C1Oc2c(O1)cc(cc2)CNC(=O)c1c(cccc1Cl)Cl

> <pd_targets>
{TGR}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{ALDH2}

> <broad_moa>
{"aldehyde dehydrogenase activator"}

> <synonyms>
{LDA,Alda-1,Alda1,"Alda 1",349438-38-6,349438386,"N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide","N(1,3benzodioxol5ylmethyl)2,6dichlorobenzamide","N-(benzo(d)(1,3)dioxol-5-ylmethyl)-2,6-dichlor
obenzamide","N(benzo(d)(1,3)dioxol5ylmethyl)2,6dichlorobenzamide",BXB,Oprea1_166989,Oprea1166989,Oprea1-166989,"Oprea1 166989",MLS001206840,SCHEMBL503808,CHEMBL465952,N-Benzo(1,NBenzo(1,3)dioxol-5-ylm
ethyl-2,3)dioxol5ylmethyl2,6-dichlor,6dichlor,T2662}

> <pdid>
PD012279

> <targets>
{ALDH2}

> <classes>
{Metabolism}

> <pubchem_cids>
{831629}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 B   0  0
    2.5951   -3.0031    0.0000 O   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3040    9.7511    0.0000 C   0  0
   -0.0032   10.4997    0.0000 C   0  0
    1.3460    9.8740    0.0000 S   0  0
    2.3535   10.9853    0.0000 C   0  0
    3.8448   10.8234    0.0000 O   0  0
    1.6080   12.2869    0.0000 N   0  0
    0.1397   11.9801    0.0000 C   0  0
   -0.9775   12.9810    0.0000 O   0  0
    2.2193   13.6548    0.0000 C   0  0
    1.3396   14.8707    0.0000 C   0  0
    1.9495   16.2411    0.0000 C   0  0
    1.0678   17.4546    0.0000 C   0  0
   -0.4240   17.2978    0.0000 C   0  0
   -1.0340   15.9275    0.0000 C   0  0
   -0.1523   14.7140    0.0000 C   0  0
   -1.3057   18.5113    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23002

> <plate>
PLATE 006

> <well>
D5

> <supplier_cmpd_name>
HA130

> <ctcr_id>
11716

> <supplier_cmpd_id>
T2646

> <smiles>
B(O)(O)c1cc(ccc1)COc1ccc(cc1)/C=C/1\SC(=O)N(C1=O)Cc1ccc(cc1)F

> <pd_targets>
{ENPP2}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase}

> <pathway_chembl>
{Enzymes,"LPA synthesis"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of water-soluble vitamins and cofactors","Vitamin B5 (pantothenate) metabolism"}

> <broad_targets>
{ENPP2}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{HA130,"HA 130",1229652-21-4,1229652214,HA-130,CHEMBL1173670,SCHEMBL12710189,EX-A1545,EXA1545,BDBM50322724,"HA 150",MFCD20926343,AKOS024458027,ZINC170132987,CS-5177,CS5177,AS-55864,AS55864,HY-19329,HY
19329,EC-000.2536,EC000.2536,J-004878,J004878,T2646}

> <pdid>
PD012265

> <targets>
{ATX (autotaxin),Phosphodiesterase (PDE)}

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

> <pubchem_cids>
{46911532}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    0.6137   -8.3668    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.8656   -9.1428    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 O   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  0
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23003

> <plate>
PLATE 006

> <well>
D6

> <supplier_cmpd_name>
Deoxycorticosterone acetate

> <ctcr_id>
5551

> <supplier_cmpd_id>
T3033

> <smiles>
CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <pd_targets>
{LMNA,KMT2A,MEN1,MAPT,ALDH1A1,NR3C2}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor",Reader,Oxidoreductase,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 3","Nuc
lear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"Metabolism of proteins",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","Post-translational protein modification","M Phase","Neurotr
ansmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds",SUMOylation,"Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events"
,"Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins","Mitotic Anaphase","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Nuclear Envelope (NE) Reassembly","
Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C2}

> <broad_moa>
{"progestogen hormone"}

> <synonyms>
{Percorten,Descotone,Syncort,DOXO,"11-Deoxycorticosterone, acetate","11Deoxycorticosterone, acetate",Decsterone,NSC-9567,NSC9567,"Percorten acetate","Corticosterone, acetate",Deoxycorticosteroneacetat
e,Oprea1_235801,Oprea1235801,Oprea1-235801,"Oprea1 235801",SCHEMBL1021137,"21-Hydroxyprogesterone, acetate","21Hydroxyprogesterone, acetate",NS,S4243,"Deoxycorticosterone acetate"}

> <pdid>
PD002048

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3001}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 41 43  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  0
   20.6305    0.7163    0.0000 C   0  0
   19.1398    0.5495    0.0000 C   0  0
   18.5469    1.3548    0.0000 C   0  0
   18.5376   -0.8252    0.0000 C   0  0
   17.0461   -0.9920    0.0000 N   0  0
   16.1587    0.2184    0.0000 C   0  0
   16.7624    1.5924    0.0000 C   0  0
   17.7564    1.7015    0.0000 O   0  0
   15.8750    2.8028    0.0000 C   0  0
   14.3828    2.6421    0.0000 C   0  0
   13.4968    3.8535    0.0000 C   0  0
   14.0997    5.2270    0.0000 C   0  0
   13.2117    6.4360    0.0000 C   0  0
   11.7207    6.2714    0.0000 C   0  0
   11.1178    4.8979    0.0000 C   0  0
   12.0058    3.6890    0.0000 C   0  0
   16.4787    4.1769    0.0000 N   0  0
   15.5914    5.3873    0.0000 C   0  0
   14.5973    5.2782    0.0000 O   0  0
   16.1950    6.7613    0.0000 O   0  0
   15.3092    7.9697    0.0000 C   0  0
   13.8092    7.9601    0.0000 C   0  0
   13.3366    9.3837    0.0000 O   0  0
   14.5445   10.2731    0.0000 C   0  0
   14.9977   11.7009    0.0000 O   0  0
   16.4977   11.7104    0.0000 C   0  0
   16.9703   10.2868    0.0000 C   0  0
   15.7636    9.3992    0.0000 C   0  0
   16.4424   -2.3661    0.0000 S   0  0
   15.5550   -1.1568    0.0000 O   0  0
   14.9514   -2.5298    0.0000 O   0  0
   17.3298   -3.5765    0.0000 C   0  0
   18.8209   -3.4133    0.0000 C   0  0
   19.7078   -4.6230    0.0000 C   0  0
   19.1035   -5.9960    0.0000 C   0  0
   19.9904   -7.2057    0.0000 N   0  0
   17.6124   -6.1592    0.0000 C   0  0
   16.7256   -4.9494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 24  1  0
 31 27  1  0
  8 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23004

> <plate>
PLATE 006

> <well>
D7

> <supplier_cmpd_name>
Darunavir Ethanolate

> <ctcr_id>
1128

> <supplier_cmpd_id>
T3335

> <smiles>
CCO.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC2COC3OCCC23)S(=O)(=O)c4ccc(N)cc4

> <pd_targets>
{PROTEASE,"HIV-1 PROTEASE",POL,ABCB1,KCNH2,KCND3,KCNE1,KCNQ1,SCN5A}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Ion channel",Protease,"Primary active transporter","Voltage-gated ion channel","Cysteine protease","Aspartic protease","ATP-binding cassette","Potassium cha
nnels","Voltage-gated sodium channel","Cysteine protease PAC clan","Aspartic protease AA clan","ABCB subfamily","Voltage-gated potassium channel","Cysteine protease C3A subfamily","Aspartic protease A
2A subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels","ATP-binding cassette transporter family","Voltage-gated ion channels","ABCB subfamily","Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium chann
els"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Developmental Biology","Abacavir transport and metabolism","Cardiac conduction","Nervous system development","Abacavir transmembrane transport","Phase 3 - rapid repol
arisation","Phase 1 - inactivation of fast Na+ channels","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{"TMC114 (Ethanolate)",T3335,T2324,S1620,Darunavir Ethanolate,Darunavir,"Darunavir Ethanolate"}

> <pdid>
PD009930

> <targets>
{"HIV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{74109114}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21  8  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23005

> <plate>
PLATE 006

> <well>
D8

> <supplier_cmpd_name>
Kaempferol

> <ctcr_id>
4038

> <supplier_cmpd_id>
T2177

> <smiles>
Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{HIF1A,APP,HPGD,LEF,CYP3A4,CYP1A2,CISD1,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,GSK3B,EGFR,CYP2C9,AHR,HSD17B2,CYP2D6,ABCB1,DYRK1A,CTDSP1,DPP4,NA,LMNA,CYP1A1,KDM4E,CYP2C19,POL,FABG,CYP1B1,KMT2A,MEN1,MAPT,MAPK10
,DAPK1,ACHE,BCHE,MAPK14,GLO1,XDH,CA7,FLT3,TYR,ALDH1A1,ABCB1A,CDK5,NANH,PIM1,ALOX5,MPO,CYP2A13,CDK5R1,CCNB1,CCNB2,CCNB3,CDK1,FABI,AKR1B1,ALOX15,GAA,CA12,CDK6,HSD17B10,BACE1,CA2,IP6K2,IPMK,GSK3A,AURKB,D
PP3,PSMB5,TRPC5,HSD17B1,ABCG2,ABCC1,NOX4,ESRRA,SLC2A1,AR}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Unclassified protein",Transporter,"Other nuclear protein","Epigenetic regulator","Other cytosolic protein","Ion channel",Protease,"Cytochrome P450",
Kinase,Oxidoreductase,"Primary active transporter",Phosphatase,Hydrolase,Eraser,Reader,Lyase,Transferase,"Voltage-gated ion channel","Nuclear receptor","Electrochemical transporter","Metallo protease"
,"Cytochrome P450 family 3","Cytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 2","ATP-binding cassette","Protein Phosphatase","Serine protease","Lysine demethylase",Bromodomain,"Cyst
eine protease","Aspartic protease","Threonine protease","Transient receptor potential channel","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carriers","Metallo protease MAE clan","
Cytochrome P450 family 3A","Cytochrome P450 family 1A","Other protein kinase group","CMGC protein kinase group","TK protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 2D","ABCB 
subfamily","Serine/threonine protein phosphatase","Serine protease SC clan","Jumonji domain-containing","Cytochrome P450 family 1B","Cysteine protease CA clan","CAMK protein kinase group","Cytochrome 
P450 family 2A","Aspartic protease AA clan","Threonine protease PBT clan","ABCG subfamily","ABCC subfamily","Nuclear hormone receptor subfamily 3 group B","SLC02 family of hexose and sugar alcohol tra
nsporters","Nuclear hormone receptor subfamily 3 group C","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1","Other protein kinase CK2 family","CMGC protein kinase GSK family","
Tyrosine protein kinase EGFR family","Cytochrome P450 2C9","Cytochrome P450 2D6","CMGC protein kinase DYRK family","Serine protease S9B subfamily","Cytochrome P450 2C19","Cytochrome P450 1B1","Cystein
e protease C1A family","CMGC protein kinase MAPK family","CAMK protein kinase DAPK family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","CAMK protein kinase PIM family","Asp
artic protease A1A subfamily","Other protein kinase AUR family","Metallo protease M49 family","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 3 group B member 1","Nuclear hormon
e receptor subfamily 3 group C member 4","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protei
n kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Catalytic receptors","Aryl hydrocarbon receptor","1.-.-.- Oxidore
ductases","ATP-binding cassette transporter family","Peptidases and proteinases","Chromatin modifying enzymes","Acetylcholine turnover","Carbonic anhydrases","3.2.1.- Glycosidases","Voltage-gated ion 
channels","NADPH oxidases","Nuclear hormone receptors","SLC superfamily of solute carriers","Prostaglandin synthases","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recep
tor kinases","CYP2 family: drug metabolising subset","ABCB subfamily","SC: Serine (S) Peptidases","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"A
A: Aspartic (A) Peptidases","MA: Metallo (M) Peptidases","PB: Threonine (T) Peptidases","Transient Receptor Potential channels","ABCG subfamily","ABCC subfamily","3B. Estrogen-related receptors","SLC2
 family of hexose and sugar alcohol transporters","Steroid hormone receptors","Glycogen synthase kinase (GSK) family","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kin
ase (DYRK) family","S9: Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","Death-associated kinase (DAPK) family","Cyclin-dependent kinase (CDK) family","PIM family","A1: Pepsin
","Other protein kinases","M49: Dipeptidyl-peptidase III","T1: Proteasome","Class I transporters","3C. 3-Ketosteroid receptors","GSK subfamily","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","JN
K subfamily","p38 subfamily","CDK5 subfamily","CDK4 subfamily","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor
 family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Immune System",Metabolism,Disease,"Signal Transduction","Cell Cycle","Metabolism of proteins","Neuronal System","Programmed Cell Death","Gene expression (Tra
nscription)","Transport of small molecules","Developmental Biology","Cellular responses to stress","Innate Immune System","Metabolism of lipids","Infectious disease","Biological oxidations","Signaling
 by GPCR","Abacavir transport and metabolism",Mitotic,"Peptide hormone metabolism","Transmission across Chemical Synapses",Apoptosis,"The citric acid (TCA) cycle and respiratory electron transport","M
etabolism of nucleotides","Reversible hydration of carbon dioxide","Signaling by Receptor Tyrosine Kinases","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Diseases of s
ignal transduction by growth factor receptors and second messengers","Diseases of metabolism","Amyloid fiber formation","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Inosito
l phosphate metabolism","Nervous system development","Disorders of transmembrane transporters","Cellular response to hypoxia","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving me
diators (SPMs)","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","SARS-CoV Infections","GPCR downstream signalling","Metabolism of steroids","Abacavir transmembrane 
transport","Mitotic G1 phase and G1/S transition","Incretin synthesis",secretion,"and inactivation","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Caspase activation via 
extrinsic apoptotic signalling pathway","Phospholipid metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Nucleobase catabolism","Signaling by Insulin receptor","Melanin biosynthesis","Gene
ric Transcription Pathway","FLT3 signaling in disease","ROS and RNS production in phagocytes","Diseases of carbohydrate metabolism","Influenza Infection","Branched-chain amino acid catabolism","Erythr
ocytes take up carbon dioxide and release oxygen","Interferon Signaling","Synthesis of IPs in the nucleus","Regulation of mitotic cell cycle","Axon guidance","Fatty acid metabolism","SLC transporter d
isorders","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","C
ytochrome P450 - arranged by substrate type","SARS-CoV-1 Infection","G alpha (q) signalling events","Metabolism of steroid hormones","G0 and Early G1",Synthesis,"and inactivation of Glucagon-like Pept
ide-1 (GLP-1)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Caspase activation via Dependence Receptors in the absence of ligand","Glycerophospholipid biosy
nthesis","Pyruvate metabolism","Purine catabolism","Insulin receptor signalling cascade","Ethanol oxidation","Transcriptional Regulation by TP53","Signaling by FLT3 ITD and TKD mutants","Biosynthesis 
of DPA-derived SPMs","Events associated with phagocytolytic activity of PMN cells","Glycogen storage diseases","Virus Assembly and Release","G1 Phase","Interferon alpha/beta signaling","APC/C-mediated
 degradation of cell cycle proteins","Netrin-1 signaling","G alpha (i) signalling events","Arachidonic acid metabolism","Transcriptional regulation by RUNX2","Defective SLC2A1 causes GLUT1 deficiency 
syndrome 1 (GLUT1DS1)","MyD88 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","Biosynthesis of maresins",Xenobiotics,"SARS-CoV-1 Genome Replication and Transcription","Gastr
in-CREB signalling pathway via PKC and MAPK","Endogenous sterols","Estrogen biosynthesis","Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of PC","IRS-mediated signalling","Regulat
ion of TP53 Activity","STAT5 activation downstream of FLT3 ITD mutants","Biosynthesis of DPAn-3 SPMs","Pregnenolone biosynthesis","Glycogen storage disease type II (GAA)","Assembly of Viral Components
 at the Budding Site","Cyclin D associated events in G1","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Role of second messengers in netrin-1 signaling","Visual photot
ransduction","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Regulation of RUNX2 expression and activity","RUNX2 regulates bone development","TAK1 activates NFkB by phosphorylation and activation of
 IKKs complex","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replication of the SARS-CoV-1 genome","EGFR Transactivation by Gastrin","CYP2E1 r
eactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation","Biosynthesis of DPA
n-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus",
"Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","The canonical retinoid cycle in rods (twilight vision)","RUNX2 regulates osteoblast differentiation","Initiati
on of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint
","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{AKR1B1,ALOX15B,ALOX5,AR,CYP1B1,GLO1,HSD17B1,UGT3A1}

> <broad_moa>
{"bone resorption inhibitor","estrogen-related receptor inverse agonist"}

> <synonyms>
{"Indigo Yellow",kaempferol,520-18-3,520183,Kempferol,Robigenin,Kaempherol,Rhamnolutein,Populnetin,Trifolitin,"3,4',5,7-Tetrahydroxyflavone","3,4',5,7Tetrahydroxyflavone",Pelargidenolon,Rhamnolutin,Sw
artziol,Kampherol,Campherol,Kampferol,Kaemferol,Nimbecetin,3,5,7-Trihydroxy-2-(4-,7Trihydroxy2(4,T2177,S2314,Kaempferol}

> <pdid>
PD000231

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5280863}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 C   0  0
    5.1872    7.5118    0.0000 C   0  0
    6.4854    8.2649    0.0000 C   0  0
    7.7858    7.5171    0.0000 C   0  0
    6.4833    9.7657    0.0000 C   0  0
    7.7815   10.5188    0.0000 C   0  0
    7.7793   12.0196    0.0000 C   0  0
    9.0775   12.7727    0.0000 C   0  0
   10.3779   12.0250    0.0000 C   0  0
    9.0754   14.2735    0.0000 C   0  0
   10.3736   15.0266    0.0000 C   0  0
   10.3714   16.5274    0.0000 C   0  0
   11.6696   17.2805    0.0000 C   0  0
   11.6675   18.7805    0.0000 C   0  0
   12.9700   16.5328    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23006

> <plate>
PLATE 006

> <well>
D9

> <supplier_cmpd_name>
Menatetrenone

> <ctcr_id>
11150

> <supplier_cmpd_id>
T2336

> <smiles>
CC1=C(C(=O)c2ccccc2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

> <pd_targets>
{FFP,MAPT,TGR,MAPK1,ALD,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,Transferase,Kinase,"Cysteine protease","Protein Kinase","Cysteine protease CA clan","CMGC protein kinase group","Cysteine protease C1A family","CMGC protein 
kinase MAPK family","CMGC protein kinase ERK1","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor
 subfamily 1 group I member 2"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Receptors,"Nuclear hormone receptors","1I. Vitamin D r
eceptor-like receptors"}

> <pathway_reactome>
{"Neuronal System","Immune System","Transmission across Chemical Synapses","Innate Immune System","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Activ
ation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Activation of AMPK downstrea
m of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Metabolism of proteins","Post-translational protein modification"
,SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{"bone resorption inhibitor"}

> <synonyms>
{6041-00-5,6041005,menatetrenone,"vitamin K2",Menaquinone-4,Menaquinone4,863-61-6,863616,"Menaquinone 4",Kefton-2,Kefton2,"Vitamin MK 4",Kaytwo,"Menaquinone K4",Menatetrenona,Menatetrenonum,11032-49-8
,11032498,"2-Methyl-3-trans-tetraprenyl-1,4-naphthoquinone","2Methyl3transtetraprenyl1,4naphthoquinone",MK-4,MK4,UNII-27Y876D139,UNII27Y876D139,2-Met,2Met,T2336,Menatetrenone}

> <pdid>
PD000198

> <targets>
{"VK2 analog"}

> <classes>
{Metabolism}

> <pubchem_cids>
{5282367}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.5025   -0.7576    0.0000 C   0  0
   -5.2048   -1.5099    0.0000 O   0  0
   -7.8033   -1.5062    0.0000 N   0  0
   -7.8064   -3.0070    0.0000 C   0  0
   -9.1072   -3.7555    0.0000 C   0  0
   -9.1125   -5.2556    0.0000 N   0  0
  -10.4142   -6.0011    0.0000 C   0  0
  -11.7106   -5.2466    0.0000 C   0  0
  -11.7054   -3.7466    0.0000 C   0  0
  -10.4038   -3.0011    0.0000 N   0  0
   -6.4996    5.2440    0.0000 N   0  0
   -7.7145    6.1019    0.0000 C   0  0
   -7.2532    7.5292    0.0000 C   0  0
   -5.7532    7.5316    0.0000 C   0  0
   -5.2874    6.1058    0.0000 C   0  0  1  0  0  0
   -3.8644    5.6372    0.0000 C   0  0
   -2.7450    6.6357    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 29 30  1  1
 30 31  1  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23007

> <plate>
PLATE 006

> <well>
D10

> <supplier_cmpd_name>
Avanafil

> <ctcr_id>
7292

> <supplier_cmpd_id>
T2334

> <smiles>
COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[C@H]4CO)cc1Cl

> <pd_targets>
{PDE5A}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 5","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{Hemostasis,"Platelet homeostasis","Nitric oxide stimulates guanylate cyclase","cGMP effects"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{ine-5-carboxamide,ine5carboxamide,Avanafil,330784-47-9,330784479,STENDRA,"TA 1790",TA-1790,TA1790,UNII-DR5S136IVO,UNIIDR5S136IVO,CHEBI:66876,DR5S136IVO,Spedra,"Stendra (TN)","Avanafil (USAN:INN)","Sp
edra (TN)","Avanafil (USAN/INN)",SCHEMBL118799,GTPL7448,CHEMBL1963681,AMY1794,DTXSID5018672,S4019}

> <pdid>
PD000128

> <targets>
{PDE}

> <classes>
{}

> <pubchem_cids>
{9869929}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    3.1755   -7.5613    0.0000 C   0  0
    1.7084   -7.2487    0.0000 N   0  0
    1.2445   -5.8214    0.0000 C   0  0
    2.2484   -4.7068    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0  2  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 C   0  0  2  0  0  0
   -3.2313   -8.8631    0.0000 C   0  0
   -4.2323   -9.9814    0.0000 C   0  0
   -5.7006   -9.6748    0.0000 C   0  0
   -3.9201  -10.9314    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -3.2772  -11.5074    0.0000 O   0  0
   -1.8332  -13.1406    0.0000 N   0  0
   -2.8348  -14.2572    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23008

> <plate>
PLATE 006

> <well>
D11

> <supplier_cmpd_name>
Ilomastat

> <ctcr_id>
7550

> <supplier_cmpd_id>
T2743

> <smiles>
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO

> <pd_targets>
{MMP1,MMP2,ADAM12,MMP9,MMP8,MMP12,MMP16,MMP14,MMP13,ADAM17,ADAM9,MMP3,MMP15,MMP26,ADAM10,MMP17,MMP7,ADAMTS5,ADAMTS4}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily","Metallo protease M12B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Extracellular matrix organization","Gene expression (Transcription)",Disease,"Cytokine Signaling in Immune system","Nervous system devel
opment","Signaling by Receptor Tyrosine Kinases","Degradation of the extracellular matrix","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR","Signaling by Nuclear Receptors","
Diseases of metabolism","Signaling by Interleukins","Axon guidance","Signaling by EGFR","Activation of Matrix Metalloproteinases","Collagen degradation","Generic Transcription Pathway","Leishmania inf
ection","GPCR downstream signalling","ESR-mediated signaling","Diseases of glycosylation","Interleukin-4 and Interleukin-13 signaling","EPH-Ephrin signaling","Transcriptional regulation by RUNX2","Lei
shmania parasite growth and survival","G alpha (q) signalling events","Extra-nuclear estrogen signaling","Diseases associated with O-glycosylation of proteins","EPH-ephrin mediated repulsion of cells"
,"RUNX2 regulates genes involved in cell migration","Anti-inflammatory response favouring Leishmania parasite infection","Gastrin-CREB signalling pathway via PKC and MAPK","Defective B3GALTL causes Pe
ters-plus syndrome (PpS)","CD163 mediating an anti-inflammatory response","EGFR Transactivation by Gastrin"}

> <broad_targets>
{ACAN,ADAM28,MMP1,MMP12,MMP13,MMP14,MMP2,MMP3,MMP8,MMP9}

> <broad_moa>
{"matrix metalloprotease inhibitor"}

> <synonyms>
{Ilomastat,142880-36-2,142880362,Galardin,GM6001,"GM 6001",Illomastat,"CS 610",GM-6001,"Ilomastat (GM6001, Galardin)",UNII-I0403ML141,UNIII0403ML141,CHEMBL19611,MFCD03453614,I0403ML141,NCGC00163450-02
,NCGC0016345002,3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE,3(NHYDROXYCARBOXAMIDO)2ISOBUTYLPROPANOYLTRPMETHYLAMIDE,CS-610,CS610,G,T2743,S7157}

> <pdid>
PD008100

> <targets>
{MMP}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{132519}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 13 14  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Br  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Br  0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  2  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23009

> <plate>
PLATE 006

> <well>
E2

> <supplier_cmpd_name>
TBB

> <ctcr_id>
1346

> <supplier_cmpd_id>
T2695

> <smiles>
Brc1c(Br)c(Br)c2nn[nH]c2c1Br

> <pd_targets>
{CSNK2A1,CSNK2A2,CSNK2B,FTL,LMNA,KDM4E,ALOX15,HPGD,CYP3A4,DYRK1A,NQO2,REP,KMT2A,MEN1,THPO,NS3,GMNN,RECQL,NFKB1,ALDH1A1,BLM,CSNK2A3,MAPT,HSD17B10}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Kinase,Eraser,Oxidoreductase,"Cytochrome P450",Transferase,Reader,Protease,"Protein Kinase","Lys
ine demethylase","Cytochrome P450 family 3",Bromodomain,"Serine protease","Other protein kinase group","Jumonji domain-containing","Cytochrome P450 family 3A","CMGC protein kinase group","Serine prote
ase PA clan","Other protein kinase CK2 family","Cytochrome P450 3A4","CMGC protein kinase DYRK family","Serine protease S29 family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Anti-infective targets","Receptor kinases
","1.14.11.- Histone demethylases",Lipoxygenases,"Prostaglandin synthases","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Other protein kinases","Dual-specifici
ty tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavirus (CoV) proteins","Casein kinase 2 (CK2) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle",Metabolism,Disease,Hemostasis,"Immune System","DNA Repair","Neuronal System","Membrane Trafficking","RNA Polymerase II Tran
scription",Mitotic,"Metabolism of lipids","Biological oxidations","Infectious disease","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system","DNA Double-Strand Break 
Repair","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","M Phase","Biosynthesis of specialized
 proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","SARS-CoV Infections","Platelet Aggregation (Plug Formation)","Signaling by Interleuki
ns","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","Golgi Associated Vesicle Biogenesis","Transcriptional Regulatio
n by TP53","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","G0 and Early G1","SARS-CoV-2 Infection","G1/S Transition","Interleukin-1 family signa
ling","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Regulation of TP53 Activity","Mitotic An
aphase","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresins","SARS-CoV-2 Genome Replication and Transcription","Activation of the pre-replicative complex","Int
erleukin-1 signaling","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Regulation of TP53 Activity through Phosphorylation","Nuclear Envelope (NE) Reassembly","Bios
ynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Replication of the SARS-CoV-2 genome","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and
 Strand Exchange","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{17374-26-4,17374264,"4,5,6,7-tetrabromobenzotriazole","4,5,6,7tetrabromobenzotriazole",TBB,"4,5,6,7-Tetrabromo-1H-benzotriazole","4,5,6,7Tetrabromo1Hbenzotriazole",TBBt,"4,5,6,7-tetrabromo-2H-benzotr
iazole","4,5,6,7tetrabromo2Hbenzotriazole","4,5,6,7-Tetrabromo-1H-benzo(d)(1,2,3)triazole","4,5,6,7Tetrabromo1Hbenzo(d)(1,2,3)triazole",TETRABROMO-2-BENZOTRIAZOLE,TETRABROMO2BENZOTRIAZOLE,"4,5,6,7-Tet
rabromo-2-azabenzimidazole","4,5,6,7Tetrabromo2azabenzimidazole",Ca,2275,"EMD 218697",218697}

> <pdid>
PD002647

> <targets>
{"Casein Kinase II Inhibitor I",CK2}

> <classes>
{}

> <pubchem_cids>
{1694}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4915    3.7597    0.0000 O   0  0
    6.4870    5.2597    0.0000 C   0  0
    6.4963    0.7536    0.0000 N   0  0
    6.4966   -0.7473    0.0000 S   0  0
    5.1974   -1.4971    0.0000 O   0  0
    5.1975    0.0027    0.0000 O   0  0
    7.7960   -1.4983    0.0000 C   0  0
    7.7953   -2.9983    0.0000 C   0  0
    6.4959   -3.7477    0.0000 O   0  0
    9.0940   -3.7489    0.0000 C   0  0
   10.3934   -2.9995    0.0000 C   0  0
   10.3940   -1.4995    0.0000 C   0  0
    9.0954   -0.7489    0.0000 C   0  0
   11.6934   -0.7501    0.0000 Cl  0  0
    9.0933   -5.2489    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 24 26  1  0
 22 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23010

> <plate>
PLATE 006

> <well>
E3

> <supplier_cmpd_name>
BMS-303141

> <ctcr_id>
11717

> <supplier_cmpd_id>
T2337

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

> <pd_targets>
{ACACB,ACLY,ACACA}

> <pathway_gtopdb>
{Enzyme,Ligase,Transferase}

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

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

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD012469

> <targets>
{ACL}

> <classes>
{Neuroscience}

> <pubchem_cids>
{16747776}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
   11.6164    2.7035    0.0000 C   0  0
   11.1693    4.1353    0.0000 C   0  0
   12.1858    5.2384    0.0000 C   0  0
   11.7388    6.6702    0.0000 C   0  0
   10.2753    6.9990    0.0000 C   0  0
    9.2588    5.8959    0.0000 C   0  0
    9.7057    4.4640    0.0000 C   0  0
    8.6864    3.3624    0.0000 C   0  0
    9.1310    1.9298    0.0000 O   0  0
    7.2226    3.6934    0.0000 N   0  0
    6.2033    2.5918    0.0000 C   0  0
    4.7397    2.9206    0.0000 C   0  0
    3.7233    1.8175    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    5.6339    0.0569    0.0000 C   0  0
    6.0810   -1.3749    0.0000 C   0  0
    6.6503    1.1600    0.0000 C   0  0
    3.1510   -0.7161    0.0000 C   0  0
    3.5956   -2.1486    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
   -1.5000   -5.4558    0.0000 Cl  0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 20  1  0
 32 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23011

> <plate>
PLATE 006

> <well>
E4

> <supplier_cmpd_name>
Tolvaptan

> <ctcr_id>
975

> <supplier_cmpd_id>
T2326

> <smiles>
Cc1ccccc1C(=O)Nc2ccc(c(C)c2)C(=O)N3CCCC(O)c4cc(Cl)ccc34

> <pd_targets>
{AVPR2,AVPR1A,ABCB11}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Primary active transporter","Peptide receptor (family A GPCR)","ATP-binding cassette","Short peptide receptor (family A GPCR)","
ABCB subfamily","Vasopressin and oxytocin receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Vasopressin and oxytocin receptors","ABCB subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Metabolism of lipids","Leishmania infection","GPCR ligand binding","Metabolism of steroids","Leishmania parasite gro
wth and survival","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","S
ynthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Vasopressin-like receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{AVPR1A,AVPR2}

> <broad_moa>
{"vasopressin receptor antagonist"}

> <synonyms>
{Tolvaptan,150683-30-0,150683300,Samsca,OPC-41061,OPC41061,"OPC 41061",Tolvaptan-d7,Tolvaptand7,"Tolvaptan (OPC-41061)","Tolvaptan (OPC41061)",CHEMBL344159,NCGC00183001-01,NCGC0018300101,C26H25ClN2O3,
"benzazepine derivative, 32","Tolvaptan (USAN:INN:BAN)","HSDB 8196",1246818-18-7,1246818187,DSSTox_CID_28706,DSSToxCID28706,DSSTox-CID-28706,"DSSTox CID 28706",DSSTox_RID_82975,DSSToxRID82975,DSSTox-R
ID-82975,"DSSTox RID 82975",T2326,S2593}

> <pdid>
PD009317

> <targets>
{"Estrogen/progestogen Receptor","Vasopressin Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{216237}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1967    3.0053    0.0000 O   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.6160   -7.4949    0.0000 Cl  0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 F   0  0
    1.2982    3.7531    0.0000 C   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5935    6.0066    0.0000 O   0  0
    2.6008    3.0076    0.0000 C   0  0
    3.8975    3.7618    0.0000 C   0  0
    2.6060    1.5077    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23012

> <plate>
PLATE 006

> <well>
E5

> <supplier_cmpd_name>
Elvitegravir

> <ctcr_id>
6724

> <supplier_cmpd_id>
T2332

> <smiles>
COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)C(CO)C(C)C

> <pd_targets>
{POL,"REVERSE TRANSCRIPTASE"}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{Elvitegravir-d6(major),Elvitegravird6(major),SCHEMBL726251,HMS3655N07,STR12017,AKOS026750431,AK173013,DB-014769,DB014769,FT-0667840,FT0667840,FT-0667841,FT0667841,T2332,S2001,Elvitegravir,"Elvitegrav
ir (GS-9137, JTK-303)"}

> <pdid>
PD009053

> <targets>
{Integrase}

> <classes>
{Microbiology}

> <pubchem_cids>
{23083982}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 C   0  0
  -10.3911    6.0016    0.0000 C   0  0
  -10.3859    7.5016    0.0000 C   0  0
  -11.6816    8.2591    0.0000 O   0  0
  -11.6743    9.7599    0.0000 C   0  0
  -12.9681   10.5190    0.0000 C   0  0
  -12.9578   12.0189    0.0000 C   0  0
  -11.6536   12.7600    0.0000 C   0  0
  -10.3597   12.0010    0.0000 C   0  0
  -10.3701   10.5011    0.0000 C   0  0
   -9.0843    8.2471    0.0000 C   0  0
   -7.7879    7.4927    0.0000 C   0  0
   -7.7930    5.9927    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 18 26  2  0
 26 27  1  0
 27 28  2  0
 28 16  1  0
 14 29  1  0
 29 30  1  0
 30 11  1  0
  7 31  1  0
 31 32  2  0
 32  4  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23013

> <plate>
PLATE 006

> <well>
E6

> <supplier_cmpd_name>
JZL195

> <ctcr_id>
11718

> <supplier_cmpd_id>
T2338

> <smiles>
[O-][N+](=O)c1ccc(OC(=O)N2CCN(Cc3cc(Oc4ccccc4)ccc3)CC2)cc1

> <pd_targets>
{ABHD6,MGLL,FAAH,AOAH}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Endocannabinoid turnover","Peptidases and proteinases","3.1.1.- Carboxylic Ester Hydrolases","2-Acylglycerol ester turnover","SC: Serine (S) Peptidases","<i>N</i>-Acylethanolamine turnover",
"S33: Prolyl aminopeptidase"}

> <pathway_reactome>
{Hemostasis,Metabolism,"Platelet activation","signaling and aggregation","Metabolism of lipids","Effects of PIP2 hydrolysis","Phospholipid metabolism","Fatty acid metabolism","Arachidonate production 
from DAG","Glycerophospholipid biosynthesis","Arachidonic acid metabolism","Acyl chain remodeling of DAG and TAG"}

> <broad_targets>
{FAAH,MGLL}

> <broad_moa>
{"FAAH inhibitor","monoacylglycerol lipase inhibitor"}

> <synonyms>
{JZL195,1210004-12-8,1210004128,"JZL 195",JZL-195,"4-nitrophenyl 4-(3-phenoxybenzyl)piperazine-1-carboxylate","4nitrophenyl 4(3phenoxybenzyl)piperazine1carboxylate",CHEMBL606201,"(4-nitrophenyl) 4-((3
-phenoxyphenyl)methyl)piperazine-1-carboxylate","(4nitrophenyl) 4((3phenoxyphenyl)methyl)piperazine1carboxylate",MLS006010728,GTPL8606,SCHEMBL19744767,EX-A635,EXA635,BCP23894,"JZL-195; JZ","JZL195; JZ
",T2338}

> <pdid>
PD012613

> <targets>
{FAAH,MAGL}

> <classes>
{Metabolism}

> <pubchem_cids>
{46232606}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 55 62  0  0  0  0            999 V2000
    2.5577    6.9866    0.0000 C   0  0
    1.3657    6.0760    0.0000 C   0  0
    1.1734    7.5636    0.0000 C   0  0
   -0.0187    6.6535    0.0000 O   0  0
    1.5585    4.5902    0.0000 C   0  0
    0.4685    3.5597    0.0000 C   0  0
    1.1118    2.2046    0.0000 C   0  0
    2.5557    2.4438    0.0000 C   0  0
    4.0154    2.7894    0.0000 C   0  0
    2.8754    3.8720    0.0000 O   0  0
    2.1287    1.0052    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.1287   -1.3994    0.0000 C   0  0
    0.7096   -0.9264    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0
    0.7674   -5.3980    0.0000 O   0  0
    2.0690   -6.1435    0.0000 C   0  0
    3.3646   -5.3860    0.0000 C   0  0
    3.3573   -3.8860    0.0000 O   0  0
    2.0742   -7.6435    0.0000 C   0  0
    3.3758   -8.3890    0.0000 O   0  0
    0.7777   -8.3980    0.0000 C   0  0
    0.7829   -9.8980    0.0000 O   0  0
   -0.5239   -7.6525    0.0000 C   0  0
   -1.8203   -8.4070    0.0000 O   0  0
   -3.1340   -3.1734    0.0000 C   0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0
    0.8199    1.5261    0.0000 C   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -8.2964   -3.1881    0.0000 C   0  0
   -8.3023   -1.6881    0.0000 O   0  0
   -9.6043   -0.9432    0.0000 C   0  0
  -10.9004   -1.6983    0.0000 C   0  0
  -12.2024   -0.9534    0.0000 O   0  0
  -10.8945   -3.1983    0.0000 C   0  0
  -12.1906   -3.9533    0.0000 O   0  0
   -9.5925   -3.9431    0.0000 C   0  0
   -9.5867   -5.4431    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 32  1  0
 39 40  1  0
 40 41  1  0
 41 17  1  0
 41 39  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 11  1  0
 44 15  1  0
 44 45  1  0
 36 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 47  1  0
 54 55  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23014

> <plate>
PLATE 006

> <well>
E7

> <supplier_cmpd_name>
Astragaloside IV

> <ctcr_id>
6700

> <supplier_cmpd_id>
T2973

> <smiles>
CC(C)(O)C1CCC(C)(O1)C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C6C(C)(C)C(CCC67CC47CCC23C)OC8OCC(O)C(O)C8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"Astragaloside IV","Astragaloside A",84687-43-4,84687434,NSC650944,83207-58-3,83207583,FT-0686574,FT0686574,S2415}

> <pdid>
PD000649

> <targets>
{TGF-beta/Smad}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{500122}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -3.8929    3.7516    0.0000 O   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4915    5.2570    0.0000 C   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 O   0  0
   -9.0896    5.2570    0.0000 C   0  0
  -10.3886    6.0071    0.0000 O   0  0
   -9.0896    3.7570    0.0000 C   0  0
  -10.3886    3.0071    0.0000 O   0  0
   -7.7906    3.0070    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -6.5019   -5.2484    0.0000 O   0  0
   -7.7973   -2.9964    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4964    0.0000 C   0  0
   -9.0928   -0.7443    0.0000 O   0  0
   -6.4947   -0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23  6  1  0
 23 24  2  0
 24  2  1  0
 21 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23015

> <plate>
PLATE 006

> <well>
E8

> <supplier_cmpd_name>
(-)-Epigallocatechin Gallate

> <ctcr_id>
1029

> <supplier_cmpd_id>
T2988

> <smiles>
Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4

> <pd_targets>
{PGD,CREBBP,HSPD1,HSPE1,RAD52,FABG,MET,MAPT,POS-1,DYRK1A,APP,KAT2B,REP,POL,FABI,BCL2,MMP14,POLB,ZWF1,RECQL,GAA,BACE1,TERT,PIN1,KAT5,TTR,GROES,GROL,STAT1,SQLE,MMP2,ELANE,TDP1,PKM,FASN,PTGES,CNR1,PSMB5,
FABZ,MEX-5,KMT2A,MEN1,EP300,TST,ATP2A1,CNR2,KDM4E,TGR,FFP,MAPK14,MMP7,ALD,DPP4,MAPKAPK5,ABCB1,NS3,DNMT1,PGAM1,HSP90AB1,APEX1,CYP3A4,HSD17B10,KCNH2,MAPK1,BLM,GALK1,ALDH1A1,ALOX15,USP2,HPGD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Other nuclear protein","Transcription factor","Membrane receptor","Ion channel","Secreted protein","Unclassified protein",Transporter,Oxidored
uctase,Writer,Kinase,Transferase,Hydrolase,"Other ion channel",Protease,Isomerase,Reader,"Family A G protein-coupled receptor","Primary active transporter",Eraser,"Histone acetyltransferase","Protein 
Kinase","Miscellaneous ion channel","Metallo protease","Aspartic protease","Methyl-lysine/arginine binding protein","Serine protease","Small molecule receptor (family A GPCR)","Threonine protease",Bro
modomain,"P-type ATPase","Lysine demethylase","ATP-binding cassette","DNA methyltransferase","p300/CBP family","TK protein kinase group","CMGC protein kinase group","GNAT family","Bcl-2 family","Metal
lo protease MAM clan","Aspartic protease AA clan",Chromodomain,"Serine protease PA clan","Lipid-like ligand receptor (family A GPCR)","Threonine protease PBT clan","Calcium ATPase","Jumonji domain-con
taining","Serine protease SC clan","CAMK protein kinase group","ABCB subfamily","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","Metallo protease M10A subfamily","Aspartic prote
ase A1A subfamily","Serine protease S1A subfamily","Cannabinoid receptor","Threonine protease T1A subfamily","CMGC protein kinase MAPK family","Serine protease S9B subfamily","CAMK protein kinase MAPK
APK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase MAPKAPK subfamily","Cytochrome P450","Voltage-gated ion channel","Cytochrome P450 family 3","
Potassium channels","Cysteine protease","Cytochrome P450 family 3A","Voltage-gated potassium channel","Cysteine protease CA clan","Cytochrome P450 3A4","Cysteine protease C19 family","CMGC protein kin
ase ERK1"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Bromodomain-containing proteins","Catalytic receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Anti-infective targets","B-cell ly
mphoma 2 (Bcl-2) protein family","Peptidases and proteinases","3.2.1.- Glycosidases","Peptidyl-prolyl cis/trans isomerases",Transthyretin,"Lanosterol biosynthesis pathway","2.7.1.40 Pyruvate kinases",
"2.3.1.-  Acyltransferases","Eicosanoid turnover","G protein-coupled receptors","P-type ATPases","ATP-binding cassette transporter family","2.1.1.- Methyltransferases","Non-enzymatic BRD containing pr
oteins","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.3.1.48 Histone acetyltransferases (HATs)","Viral protein targets","MA: Metallo (M) Peptidases","AA: Aspartic (A) Peptidase
s","PA: Serine (S) Peptidases","Prostaglandin synthases","Cannabinoid receptors","PB: Threonine (T) Peptidases","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","1.14.11.- Histone demethylases","SC: Seri
ne (S) Peptidases","CAMK: Calcium/calmodulin-dependent protein kinases","ABCB subfamily","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Coronavir
us (CoV) proteins","M10: Matrix metallopeptidase","A1: Pepsin","S1: Chymotrypsin","T1: Proteasome","Mitogen-activated protein kinases (MAP kinases)","S9: Prolyl oligopeptidase","MAPK-Activated Protein
 Kinase (MAPKAPK) family","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","p38 subfamily","MAPKAPK subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Heat shock proteins","
Ion channels","Cytochrome P450","Voltage-gated ion channels","CYP3 family","Potassium channels",Lipoxygenases,"CA: Cysteine (C) Peptidases","Voltage-gated potassium channels","C19: Ubiquitin-specific 
protease","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","DNA Repair","Developmental Biology","Neuronal System","Cell Cycle","Immune System",Disease,"Extracellular matrix organization","Metabolism of proteins","
Signal Transduction",Hemostasis,"Metabolism of carbohydrates","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Nervous system development","Transmission across Chemical Synapses",Mi
totic,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","Degradation of the extracellular matrix","Base Excision Repair","D
iseases of metabolism","Amyloid fiber formation","Chromosome Maintenance","Signaling by GPCR","Metabolism of lipids","Metabolism of amino acids and derivatives","Platelet homeostasis","Signaling by Nu
clear Receptors","Peptide hormone metabolism","Abacavir transport and metabolism","Post-translational protein modification","Pentose phosphate pathway","Generic Transcription Pathway","Homology Direct
ed Repair","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","Signaling by NOTCH1 in Cancer","SARS-
CoV Infections","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Activation of Matrix Metalloproteinases","Resolution of Abasic Sites (AP sites)","Diseas
es of carbohydrate metabolism","Telomere Maintenance","GPCR downstream signalling","Signaling by FGFR in disease","Metabolism of steroids","Complement cascade","Nonhomologous End-Joining (NHEJ)","Gluc
ose metabolism","Fatty acid metabolism","Regulation of mitotic cell cycle","Sulfur amino acid metabolism","Platelet calcium homeostasis","ESR-mediated signaling","Incretin synthesis",secretion,"and in
activation","Abacavir transmembrane transport",SUMOylation,"Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Semaphorin interactions",
"Activation of NMDA receptors and postsynaptic events","G0 and Early G1","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","SARS-CoV-2 Infection",Inflammasom
es,"Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Glycogen storage diseases","Extension of Telomeres","G alpha (i) signalling events","Signaling by FGFR1 in disease","
Regulation of cholesterol biosynthesis by SREBP (SREBF)","EPH-Ephrin signaling","Regulation of Complement cascade",Glycolysis,"Arachidonic acid metabolism","APC/C-mediated degradation of cell cycle pr
oteins","Degradation of cysteine and homocysteine","Reduction of cytosolic Ca++ levels","Extra-nuclear estrogen signaling",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","SUMO E3 liga
ses SUMOylate target proteins",Gluconeogenesis,"TP53 Regulates Transcription of Cell Death Genes","HDR through Single Strand Annealing (SSA)","Sema4D in semaphorin signaling","Post NMDA receptor activ
ation events","MyD88 cascade initiated on plasma membrane","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","SARS-CoV-2 Genome Replication and Transcription","The NLRP1 inflammasome","PCNA-De
pendent Long Patch Base Excision Repair","Glycogen storage disease type II (GAA)","Telomere Extension By Telomerase","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Visual 
phototransduction","FGFR1 mutant receptor activation","Activation of gene expression by SREBF (SREBP)","EPH-ephrin mediated repulsion of cells","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"
,"Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Sulfide oxidation to sulfate","SUMOylation of DNA methylation proteins","TP53 Regulates Transcription of Genes Involved
 in Cytochrome C Release","Sema4D mediated inhibition of cell attachment and migration","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex
","Replication of the SARS-CoV-2 genome","Regulation of TP53 Activity through Acetylation","Homologous DNA Pairing and Strand Exchange","The canonical retinoid cycle in rods (twilight vision)","Signal
ing by cytosolic FGFR1 fusion mutants","APC/C:Cdc20 mediated degradation of mitotic proteins","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI5P Regulates TP53 Acetyla
tion","Presynaptic phase of homologous DNA pairing and strand exchange","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK targets/ Nuclear
 events mediated by MAP kinases","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","Mitotic G2-G2/M phases","G2/M Transition","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Muscle contraction","Cardiac conduction","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid
 catabolism","Phase 3 - rapid repolarisation","Diseases of glycosylation","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Diseases associated with glycosylation precurso
r biosynthesis","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Defective GALK1 can cause Galactosemia II (GALCT2)","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-
series resolvins","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","ERK/MA
PK targets","ERKs are inactivated"}

> <broad_targets>
{ELANE,EP300,FASN,KAT2B,MMP14,MMP2}

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

> <synonyms>
{"(-)-Epigallocatechin gallate","()Epigallocatechin gallate",EGCG,"Epigallocatechin gallate",989-51-5,989515,"Epigallocatechin 3-gallate","Epigallocatechin 3gallate",Epigallocatechin-3-gallate,Epigall
ocatechin3gallate,"Tea catechin",(-)-Epigallocatechin-3-o-gallate,()Epigallocatechin3ogallate,Epigallocatechin-3-monogallate,Epigallocatechin3monogallate,Teavigo,"(-)-Epigallocatechol galla","()Epigal
locatechol galla",T3807,T2988,S2250,SAM001247031,210239,"(-)-Gallocatechin gallate","(-)-Epigallocatechin Gallate","epigallocatechin-3-monogallate
((-)-Epigallocatechin Gallate)",CPD000449288,EPIGALLOCATECHIN-3-MONOGALLATE}

> <pdid>
PD002148

> <targets>
{"DNA Methyltransferase",HER2,Telomerase,EGFR,"Fatty Acid Synthase",Autophagy,"Endogenous Metabolite",Ferroptosis,HIV,"Mitochondrial Metabolism","Reactive Oxygen Species"}

> <classes>
{Anti-infection,Apoptosis,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{65064}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 42 44  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8977   -3.7504    0.0000 C   0  0
   -5.1981   -3.0025    0.0000 C   0  0
   -5.2005   -1.5025    0.0000 C   0  0
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 C   0  0
   -9.0939   -5.2610    0.0000 C   0  0
  -10.3906   -6.0149    0.0000 C   0  0
   -9.0989   -3.7610    0.0000 C   0  0
   -7.7890   -7.5067    0.0000 C   0  0
   -9.0868   -8.2587    0.0000 O   0  0
   -6.4888   -8.2546    0.0000 C   0  0
   -6.4864   -9.7546    0.0000 O   0  0
   -5.1909   -7.5025    0.0000 C   0  0
   -3.8915   -8.2535    0.0000 C   0  0
   -3.8912   -9.7535    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   0  0
   -2.5953   -5.9984    0.0000 O   0  0
    7.6990   -2.2511    0.0000 C   0  0
    7.6990   -3.7511    0.0000 C   0  0
    6.3997   -4.5007    0.0000 O   0  0
    8.9983   -4.5007    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19  4  1  0
 19 12  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 24  1  0
 36 37  2  0
 37 20  1  0
 37 38  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23016

> <plate>
PLATE 006

> <well>
E9

> <supplier_cmpd_name>
Gossypol acetic acid

> <ctcr_id>
5765

> <supplier_cmpd_id>
T2730

> <smiles>
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O.CC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OSSYPOLACETIC ACID COMPLE","Gossypol acetic acid","gossypol-Acetic acid","gossypolAcetic acid",12542-36-8,12542368,"Gossypol acetate","Acetate gossypol",866541-93-7,866541937,"Gossypol (acetic acid)
","(-)-Gossypol acetic acid","()Gossypol acetic acid","GOSSYPOL-ACETIC ACID COMPLEX","GOSSYPOLACETIC ACID COMPLEX",AT101,5453-04-3,5453043,"(S)-Gossypol (ace","(S)Gossypol (ace",T6396,T2730,1502099,"A
T101 acetate"}

> <pdid>

> <targets>
{}

> <classes>
{"male contraceptive"}

> <pubchem_cids>
{227456}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896    3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0040    0.0000 C   0  0  1  0  0  0
   -3.8864    5.2495    0.0000 C   0  0  2  0  0  0
   -3.8916    3.7495    0.0000 O   0  0
   -2.5856    5.9981    0.0000 C   0  0
   -2.5825    7.4981    0.0000 O   0  0
   -5.1776    7.5040    0.0000 O   0  0
   -7.7809    6.0129    0.0000 O   0  0
   -7.7913    3.0130    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 10  1  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 25 26  1  0
 22 27  1  6
 21 28  1  1
 20 29  1  6
  3 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23017

> <plate>
PLATE 006

> <well>
E10

> <supplier_cmpd_name>
Daidzin

> <ctcr_id>
11156

> <supplier_cmpd_id>
T2901

> <smiles>
c1cc(ccc1c1coc2c(c1=O)ccc(c2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
{ALDH2,RAB9A,SMN1,ALDH1B1,ALDH1A2,IL2,NPC1,STX1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein",Transporter,"Unclassified protein",Oxidoreductase,Hydrolase,Reader,"Methyl-lysine/arginine binding protein","Tudor domain"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","SLC65 NPC-type cholesterol transporters"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Metabolism of RNA",Metabolism,"Gene expression (Transcription)","Transport of small molecules","Transmission across Chemical Synapses","Signaling by Rho GTPas
es","Metabolism of non-coding RNA","Biological oxidations","Signaling by Nuclear Receptors","RNA Polymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance","Neurotransmitter
 clearance","Rho GTPase cycle","snRNP Assembly","Phase I - Functionalization of compounds","Signaling by Retinoic Acid","Generic Transcription Pathway","Plasma lipoprotein clearance","Serotonin cleara
nce from the synaptic cleft","RHOBTB GTPase Cycle","Ethanol oxidation","RA biosynthesis pathway","Transcriptional regulation by RUNX1","LDL clearance","Metabolism of serotonin","RHOBTB3 ATPase cycle",
"RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)"}

> <broad_targets>
{ALDH2}

> <broad_moa>
{antioxidant}

> <synonyms>
{Daidzin,552-66-9,552669,Daidzoside,"Daidzein 7-O-glucoside","Daidzein 7Oglucoside","Daidzein 7-glucoside","Daidzein 7glucoside",daidzein-7-o-glucoside,daidzein7oglucoside,"daidzein 7-O-beta-D-glucosi
de","daidzein 7ObetaDglucoside",UNII-4R2X91A5M5,UNII4R2X91A5M5,7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,7(betaDGlucopyranosyloxy)3(4hydroxyphenyl)4H1benzopyran4one,CHEBI:
42202,Daidzein-7-glucos,Daidzein7glucos,T2901}

> <pdid>
PD008540

> <targets>
{ALDH-¢ñ,ALDH-¢ò,Mitochondrial Metabolism,Reverse Transcriptase}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{107971}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 48 52  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
   -0.0134    5.9950    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1984   -1.4978    0.0000 O   0  0
   -6.4971   -0.7455    0.0000 C   0  0
   -6.4920    0.7545    0.0000 O   0  0
   -7.7884    1.5090    0.0000 C   0  0
   -7.7802    3.0098    0.0000 C   0  0
   -6.4775    3.7535    0.0000 O   0  0
   -9.0901    0.7635    0.0000 C   0  0
  -10.3865    1.5180    0.0000 O   0  0
   -9.0952   -0.7365    0.0000 C   0  0
  -10.3968   -1.4820    0.0000 O   0  0
   -7.7988   -1.4910    0.0000 C   0  0
   -7.8040   -2.9910    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9050   -5.2502    0.0000 C   0  0
   -5.2051   -5.9984    0.0000 C   0  0
   -2.6073   -6.0025    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 12  1  0
 20 21  1  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 30  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 44 46  1  0
 41 47  2  0
 47 24  1  0
 47 48  1  0
 48  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23018

> <plate>
PLATE 006

> <well>
E11

> <supplier_cmpd_name>
Icariin

> <ctcr_id>
2172

> <supplier_cmpd_id>
T2855

> <smiles>
COc1ccc(cc1)C2=C(OC3OC(C)C(O)C(O)C3O)C(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)c(CC=C(C)C)c4O2

> <pd_targets>
{KDM1A,POLB,PDE5A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Phosphodiesterase,"Lysine demethylase","Phosphodiesterase 5","Lysine-specific demethylase","Phosphodiesterase 5A"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","1.14.11.- Histone demethylases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Hemostasis,"Intracellular signaling by second messengers","Base Excision Repair","Platelet homeostasis","PIP3 activates AKT signaling","Resolution of Abasic Sites (
AP sites)","Nitric oxide stimulates guanylate cyclase","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","cGMP effects","Regulation of PTEN gene transcri
ption","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Icariine,Icarrin,C33H40O15,SCHEMBL7738609,HMS3369E05,HMS3393J13,HMS3656K03,NSC708926,MCULE-8193022631,MCULE8193022631,NSC-708926,AK168109,FT-0603423,FT0603423,FT-0631425,FT0631425,I0862,W-2734,W2734,
S2312,Icariin}

> <pdid>
PD000540

> <targets>
{PDE,Autophagy,Phosphodiesterase (PDE),PPAR}

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

> <pubchem_cids>
{5471129}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0  2  0  0  0
    2.6039   -2.9994    0.0000 C   0  0
    3.9032   -3.7490    0.0000 O   0  0
    2.6039   -1.4994    0.0000 O   0  0
    1.3070   -5.2502    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    3.9056   -5.2465    0.0000 O   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9148   -9.7490    0.0000 C   0  0
    5.2139  -10.4990    0.0000 C   0  0
    5.2139  -11.9990    0.0000 C   0  0
    3.9149  -12.7491    0.0000 C   0  0
    2.6158  -11.9991    0.0000 C   0  0
    2.6158  -10.4991    0.0000 C   0  0
    3.9149  -14.2491    0.0000 O   0  0
    6.5130  -12.7490    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 19 24  1  0
  4 25  1  0
  3 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23019

> <plate>
PLATE 006

> <well>
F2

> <supplier_cmpd_name>
Rosmarinic acid

> <ctcr_id>
11719

> <supplier_cmpd_id>
T2765

> <smiles>
c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O)O

> <pd_targets>
{RECQL,HSD17B10,KDM4E,FFP,ALD,HPGD,GAA,MEX-5,POLB,TGR,POS-1,MAPT,AMPC,IMPA1,TDP1,MCL1,"REVERSE TRANSCRIPTASE",BLM,HSD17B2,SRC,MMP1,TTR,POL,LCK,GLMU,THRB,APP,REP,AKR1B1,USP2,NS1,MMP2,APEX1,PKM,FYN,JUN}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Secreted protein","Membrane receptor","Unclassified protein",Oxidoreductase,Eraser,Transferase,Hydrolase,Protease,Kinas
e,"Nuclear receptor","Lysine demethylase","Cysteine protease","Protein Kinase","Metallo protease","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","Cysteine protease CA clan","TK pro
tein kinase group","Metallo protease MAM clan","Nuclear hormone receptor subfamily 1 group A","Cysteine protease C1A family","Tyrosine protein kinase Src family","Metallo protease M10A subfamily","Nuc
lear hormone receptor subfamily 1 group A member 2","Cysteine protease C19 family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","3.2.1.- Glycosidases","Inositol phosphate turnover","B-cell lymphoma 2 (Bcl-2) protein family","1.-.-.- 
Oxidoreductases","Catalytic receptors","Peptidases and proteinases",Transthyretin,"Nuclear hormone receptors","Anti-infective targets","2.7.1.40 Pyruvate kinases","1.14.11.- Histone demethylases","Pro
staglandin synthases","Inositol monophosphatase","Receptor kinases","MA: Metallo (M) Peptidases","1A. Thyroid hormone receptors","Viral protein targets","CA: Cysteine (C) Peptidases","TK: Tyrosine kin
ase","M10: Matrix metallopeptidase","Coronavirus (CoV) proteins","C19: Ubiquitin-specific protease","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Metabolism,Disease,"DNA Repair","Neuronal System","Immune System","Signal Transduction","Metabolism of proteins","Gene expression (Transcription)","Developmental Biology","Metabolism of amino acids a
nd derivatives","Metabolism of lipids","Diseases of metabolism","Base Excision Repair","Transmission across Chemical Synapses","Inositol phosphate metabolism","DNA Double-Strand Break Repair","Cytokin
e Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Infectious disease","Post-translational protein modification","Innate Immune System","RNA Polymerase II Tran
scription","Nervous system development","Metabolism of carbohydrates","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Diseases of carbohydrate metab
olism","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Synthesis of IP2",IP,"and Ins in the cytosol","Nonhomologous End-Joining (NHEJ)","Sign
aling by Interleukins","Homology Directed Repair","Metabolism of steroids","Signaling by NTRKs","GPCR downstream signalling","HIV Infection",SUMOylation,"Toll-like Receptor Cascades","SARS-CoV Infecti
ons","Generic Transcription Pathway","Axon guidance","Glucose metabolism","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","Activation of NMDA receptors and postsynaptic events","Interleukin-4 and Interleukin-13 signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metab
olism of steroid hormones","Signaling by NTRK1 (TRKA)","G alpha (i) signalling events","Host Interactions of HIV factors","SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 5 (TLR5) Casca
de","SARS-CoV-2 Infection","Transcriptional Regulation by TP53","EPH-Ephrin signaling",Glycolysis,"Biosynthesis of D-series resolvins","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Pat
ch Base Excision Repair","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Estrogen biosynthesis","Signalling to ERKs","Visual phototransduction","The role of Nef in
 HIV-1 replication and disease pathogenesis","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","SARS-CoV-2 Genome Replication and Transcription","Pregnenolone biosy
nthesis","Regulation of TP53 Activity","EPH-ephrin mediated repulsion of cells","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Signalling to RAS","The canonica
l retinoid cycle in rods (twilight vision)","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TAK1 activates NFkB by phosphorylation and activation of I
KKs complex","Replication of the SARS-CoV-2 genome","Regulation of TP53 Expression and Degradation","Nef and signal transduction","MAP kinase activation","Presynaptic phase of homologous DNA pairing a
nd strand exchange","p38MAPK events","Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transc
ription factors"}

> <broad_targets>
{MCL1,TYR}

> <broad_moa>
{"GABA transaminase inhibitor"}

> <synonyms>
{20283-92-5,20283925,"Rosemary acid","(R)-rosmarinic acid","(R)rosmarinic acid",Rosmarinic-acid,Rosmarinicacid,Rosmarinate,"Labiatenic acid",UNII-MQE6XG29YI,UNIIMQE6XG29YI,MQE6XG29YI,CHEMBL324842,CHEB
I:50371,537-15-5,537155,MFCD00017740,(R)-O-(3,(R)O(3,4-Dihydroxycinnamoyl)-3-(,4Dihydroxycinnamoyl)3(,T2765,"Rosmarinic acid"}

> <pdid>
PD001391

> <targets>
{IKK-?/NF-?B,MAO-A,MAO-B,COMT,Apoptosis,"Endogenous Metabolite","Monoamine Oxidase"}

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

> <pubchem_cids>
{5281792}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0  2  0  0  0
   -1.4470    5.2297    0.0000 C   0  0  2  0  0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.6607    4.2349    0.0000 O   0  0
   -2.6532    3.1236    0.0000 C   0  0
   -2.9512    1.6535    0.0000 O   0  0
   -0.3273    6.2252    0.0000 C   0  0
    1.0974    5.7534    0.0000 C   0  0
    2.2199    6.7484    0.0000 C   0  0
    3.6428    6.2739    0.0000 C   0  0
    3.9434    4.8044    0.0000 C   0  0
    5.3682    4.3326    0.0000 O   0  0
    6.4892    5.3293    0.0000 C   0  0
    2.8210    3.8093    0.0000 C   0  0
    3.1188    2.3383    0.0000 O   0  0
    1.9950    1.3448    0.0000 C   0  0
    1.3981    4.2837    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
  8 13  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 14  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23020

> <plate>
PLATE 006

> <well>
F3

> <supplier_cmpd_name>
Arctigenin

> <ctcr_id>
7685

> <supplier_cmpd_id>
T2957

> <smiles>
COc1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O

> <pd_targets>
{CYP2C9,MAP2K1,CYP2C19,RORC,CYP3A4,MAPK1,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Cytochrome P450",Kinase,"Nuclear receptor","Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P45
0 family 1","Cytochrome P450 family 2C","STE protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","CMGC protein kinase group","Cytochrome P450 family 1A","C
ytochrome P450 2C9","STE protein kinase STE7 family","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome 
P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","CYP2 family: drug metabolising subset","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","1F
. Retinoic acid-related orphans","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","STE7 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)","Immune System","Biological oxidations","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Metabolism of li
pids","Innate Immune System","Phase I - Functionalization of compounds","Signaling by NTRKs","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Rece
ptor Cascades","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade"
,Xenobiotics,"Signalling to ERKs","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Prolonged ERK activat
ion events","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Frs2-mediated activation","MAPK targets/ Nuclear events medi
ated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CHUK,MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Arctigenin,(-)-Arctigenin,()Arctigenin,7770-78-7,7770787,UNII-U76MR9VS6M,UNIIU76MR9VS6M,C21H24O6,CHEBI:79,U76MR9VS6M,(+/-)-Arctigenin,(+/)Arctigenin,"Arctigenin, (+/-)-","Arctigenin, (+/)",Arctigenen
,"Arctigenin, trans-((+/-)-","Arctigenin, trans((+/)",Tocris-1777,Tocris1777,SCHEMBL381820,CHEMBL435734,MEGxp0_001799,MEGxp0001799,MEGxp0-001799,"MEGxp0 001799",ACon1_000416,ACon1000416,ACon1-000416,"
ACon1 000416",DTXSID60998919,HMS32,1777}

> <pdid>
PD012062

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{64981}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    1.3170    2.2180    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0994   -0.7388    0.0000 C   0  0
  -10.3984   -1.4887    0.0000 C   0  0
  -10.3985   -2.9887    0.0000 C   0  0
  -11.6975   -3.7387    0.0000 O   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -9.0995   -5.2388    0.0000 O   0  0
   -7.8004   -2.9888    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2999    2.2084    0.0000 C   0  0
   -1.2998    3.7084    0.0000 O   0  0
   -2.5993    1.4590    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 13  1  0
  7 21  1  0
 21  2  1  0
 21 22  1  1
  4 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23021

> <plate>
PLATE 006

> <well>
F4

> <supplier_cmpd_name>
Chlorogenic Acid

> <ctcr_id>
3271

> <supplier_cmpd_id>
T2805

> <smiles>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O

> <pd_targets>
{AMPC,PTPN1,POL,AKR1B1,PTPN2,APP,AKR1B10,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator",Hydrolase,Phosphatase,Oxidoreductase,Eraser,"Protein Phosphatase","Histone deacetylase","Tyrosine protein phosphatase","HDAC class I"}

> <pathway_chembl>
{Enzymes,Phosphatases,"1.-.-.- Oxidoreductases","Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Immune System","RNA Polymerase II Transcription","Metabolism of lipids","Cytokine Signaling in Immune system","Innate Immune System","Metabolism of vitam
ins and cofactors","Generic Transcription Pathway","Metabolism of steroids","Interferon Signaling","Toll-like Receptor Cascades","Metabolism of fat-soluble vitamins","Transcriptional Regulation by MEC
P2","Metabolism of steroid hormones","Interferon gamma signaling","Toll Like Receptor 5 (TLR5) Cascade","Retinoid metabolism and transport","MECP2 regulates neuronal receptors and channels","Pregnenol
one biosynthesis","Regulation of IFNG signaling","MyD88 cascade initiated on plasma membrane","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{SLC37A4}

> <broad_moa>
{antioxidant}

> <synonyms>
{"CHLOROGENIC ACID",327-97-9,327979,"3-(3,4-Dihydroxycinnamoyl)quinic acid","3(3,4Dihydroxycinnamoyl)quinic acid","3-O-Caffeoylquinic acid","3OCaffeoylquinic acid",Heriguard,"3-Caffeoylquinic acid","3
Caffeoylquinic acid",Chlorogenate,"Hlorogenic acid","Caffeoyl quinic acid",NSC-407296,NSC407296,"Caffetannic acid",UNII-318ADP12RI,UNII318ADP12RI,5-O-(3,5O(3,T2805,T6S1538,210800,"Chlorogenic Acid","N
eochlorogenic acid"}

> <pdid>
PD002138

> <targets>
{Bacterial,Endogenous Metabolite,HIF/HIF Prolyl-Hydroxylase,Influenza Virus,Reactive Oxygen Species}

> <classes>
{antioxidant,free radical scavenger,Anti-infection,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{1794427}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0  2  0  0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0  1  0  0  0
   -2.1929   -3.7413    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.6151   -8.3640    0.0000 C   0  0
    1.6295   -7.2589    0.0000 C   0  0
    1.0655   -9.7948    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  6
  3 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23022

> <plate>
PLATE 006

> <well>
F5

> <supplier_cmpd_name>
Stigmasterol

> <ctcr_id>
7495

> <supplier_cmpd_id>
T2967

> <smiles>
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

> <pd_targets>
{POLB}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{STIGMASTEROL,Stigmasterin,83-48-7,83487,beta-Stigmasterol,betaStigmasterol,UNII-99WUK5D0Y8,UNII99WUK5D0Y8,"(24S)-5,22-Stigmastadien-3beta-ol","(24S)5,22Stigmastadien3betaol","Stigmasta-5,22-dien-3bet
a-ol","Stigmasta5,22dien3betaol","Stigmasta-5,22-dien-3-beta-ol","Stigmasta-5,22-dien-3-ol, (3beta,22E)-","Stigmasta5,22dien3ol, (3beta,22E)","(3beta,22E)-Stigmasta-5,22-dien-3-ol","(3beta,22E)Stigmas
ta5,22dien3ol",99,S2361,Stigmasterol}

> <pdid>
PD000755

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5280794}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 52 56  0  0  1  0            999 V2000
    9.0989   -3.7395    0.0000 O   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0  1  0  0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   14.2975   -3.7341    0.0000 O   0  0
   11.6994   -3.7342    0.0000 C   0  0
   11.6995   -5.2342    0.0000 O   0  0
   10.4004   -2.9842    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    0.6890   -4.0818    0.0000 C   0  0
    2.1567   -3.7722    0.0000 O   0  0
    0.2235   -5.5086    0.0000 O   0  0
    1.2256   -6.6258    0.0000 C   0  0  2  0  0  0
    0.7601   -8.0526    0.0000 C   0  0
    1.7622   -9.1698    0.0000 C   0  0
    1.2990  -10.5965    0.0000 C   0  0
    2.3029  -11.7111    0.0000 C   0  0
    3.7701  -11.3990    0.0000 C   0  0
    4.7739  -12.5135    0.0000 O   0  0
    4.2334   -9.9723    0.0000 C   0  0
    5.7005   -9.6602    0.0000 O   0  0
    3.2295   -8.8577    0.0000 C   0  0
    2.6948   -6.3191    0.0000 C   0  0
    3.1630   -4.8940    0.0000 O   0  0
    3.6951   -7.4368    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5536   -4.4230    0.0000 C   0  0
   -1.9048   -5.7699    0.0000 C   0  0
   -2.7504   -7.0088    0.0000 C   0  0
   -4.2462   -6.8960    0.0000 C   0  0
   -5.0918   -8.1349    0.0000 O   0  0
   -4.8963   -5.5442    0.0000 C   0  0
   -6.3920   -5.4313    0.0000 O   0  0
   -4.0507   -4.3053    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13  6  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  2  0
 28 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 33  1  0
 31 41  1  0
 41 42  1  0
 41 43  2  0
 27 44  1  0
 44 19  1  0
 44 24  2  0
 26 45  1  1
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 45  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23023

> <plate>
PLATE 006

> <well>
F6

> <supplier_cmpd_name>
Salvianolic acid B

> <ctcr_id>
11159

> <supplier_cmpd_id>
T2727

> <smiles>
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c2O[C@@H]([C@@H](C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(O)=O)c12)c1ccc(O)c(O)c1

> <pd_targets>
{REP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{MMP9}

> <broad_moa>
{"EGFR inhibitor","metalloproteinase inhibitor"}

> <synonyms>
{"Salvianolic acid B","Danfensuan B","Dan Shen Suan B","Lithospermic acid B","Lithospermate B",121521-90-2,121521902,UNII-C1GQ844199,UNIIC1GQ844199,C1GQ844199,115939-25-8,115939258,"Monardic acid B",C
HEMBL1615434,SCHEMBL19512041,CHEBI:134301,HY-N1362,HYN1362,ZINC3915684,"Dan She",T2727}

> <pdid>
PD017608

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6451084}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0  2  0  0  0
   -1.2935    3.7495    0.0000 O   0  0
   -1.2883    5.2495    0.0000 C   0  0  2  0  0  0
    0.0156    5.9928    0.0000 C   0  0
    1.3109    5.2364    0.0000 O   0  0
   -2.5848    6.0040    0.0000 C   0  0  1  0  0  0
   -2.5796    7.5040    0.0000 O   0  0
   -3.8864    5.2585    0.0000 C   0  0  2  0  0  0
   -5.1828    6.0129    0.0000 O   0  0
   -3.8915    3.7585    0.0000 C   0  0  1  0  0  0
   -5.1932    3.0130    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.4133   -1.7530    0.0000 C   0  0  1  0  0  0
   -3.8805   -1.4410    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0  1  0  0  0
   -2.5532   -4.4223    0.0000 O   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 10  1  0
 19 20  1  6
 21  8  1  1
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 24 26  1  0
 27 26  1  1
 27  5  1  0
 27 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23024

> <plate>
PLATE 006

> <well>
F7

> <supplier_cmpd_name>
Loganin

> <ctcr_id>
194

> <supplier_cmpd_id>
T2759

> <smiles>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C[C@H]13

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Loganin,18524-94-2,18524942,Loganoside,UNII-H7WJ16Q93C,UNIIH7WJ16Q93C,CHEBI:15771,C17H26O10,H7WJ16Q93C,7-Hydroxy-6-desoxyverbenalin,7Hydroxy6desoxyverbenalin,Meliatin,"EINECS 242-398-0","EINECS 24239
80",Spectrum_001503,Spectrum001503,Spectrum-001503,"Spectrum 001503",SpecPlus_000563,SpecPlus000563,SpecPlus-000563,"SpecPlus 000563",Spectrum2_001637,Spectrum2001637,Spectrum2-001637,"Spectrum2 00163
7",Spectrum3_001875,Spectrum3001875,Spectrum3-001875,"Spectrum3 001875",Spectrum4_001914,Spectrum4001914,Spectrum4-001914,"Spectrum4 001914",Spectrum5_000628,Spectrum5000628,Spectrum5-000628,"Spectrum
5 000628",a,T2759,1504066,LOGANIN}

> <pdid>
PD011955

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{87691}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 67 74  0  0  1  0            999 V2000
    3.8973    3.7504    0.0000 C   0  0  2  0  0  0
    2.5983    3.0004    0.0000 C   0  0  2  0  0  0
    1.2993    3.7504    0.0000 C   0  0  1  0  0  0
    1.2992    5.2504    0.0000 C   0  0  1  0  0  0
    2.5983    6.0004    0.0000 C   0  0  1  0  0  0
    3.8973    5.2504    0.0000 C   0  0
    2.5983    7.5004    0.0000 O   0  0
    0.0002    6.0004    0.0000 O   0  0
    1.3357    2.2704    0.0000 C   0  0
    0.0755    1.4568    0.0000 O   0  0
    0.0190    4.5320    0.0000 C   0  0
    2.5983    1.5004    0.0000 C   0  0
    3.8973    0.7504    0.0000 C   0  0
    5.1964    1.5004    0.0000 C   0  0  2  0  0  0
    5.1964    3.0004    0.0000 C   0  0  2  0  0  0
    6.4954    3.7504    0.0000 C   0  0
    7.7945    3.0004    0.0000 C   0  0
    7.7945    1.5004    0.0000 C   0  0
    6.4954    0.7504    0.0000 C   0  0  1  0  0  0
    6.4954   -0.7496    0.0000 C   0  0
    7.7945   -1.4996    0.0000 C   0  0
    9.0935   -0.7496    0.0000 C   0  0  2  0  0  0
    9.0935    0.7504    0.0000 C   0  0  1  0  0  0
   10.3925    1.5005    0.0000 C   0  0  2  0  0  0
   11.6916    0.7505    0.0000 C   0  0  1  0  0  0
   11.6916   -0.7495    0.0000 C   0  0
   10.3926   -1.4995    0.0000 C   0  0
   12.9906    1.5005    0.0000 C   0  0
   10.3925    3.0005    0.0000 C   0  0
    7.7938    0.0009    0.0000 C   0  0
    7.7942    1.5009    0.0000 O   0  0
    6.4935   -0.7487    0.0000 O   0  0
    6.4916   -2.2496    0.0000 C   0  0  1  0  0  0
    7.7882   -3.0039    0.0000 C   0  0  1  0  0  0
    7.7832   -4.5039    0.0000 C   0  0  2  0  0  0
    6.4817   -5.2496    0.0000 C   0  0  1  0  0  0
    5.1852   -4.4954    0.0000 C   0  0  2  0  0  0
    5.1901   -2.9954    0.0000 O   0  0
    3.8845   -5.2442    0.0000 C   0  0
    3.8817   -6.7450    0.0000 O   0  0
    2.5810   -7.4938    0.0000 C   0  0  1  0  0  0
    2.5760   -8.9938    0.0000 C   0  0  1  0  0  0
    1.2745   -9.7395    0.0000 C   0  0  2  0  0  0
   -0.0221   -8.9853    0.0000 C   0  0  1  0  0  0
   -0.0172   -7.4853    0.0000 C   0  0  2  0  0  0
    1.2843   -6.7396    0.0000 O   0  0
   -1.3160   -6.7333    0.0000 C   0  0
   -2.6165   -7.4809    0.0000 O   0  0
   -1.3228   -9.7341    0.0000 O   0  0
   -1.3255  -11.2349    0.0000 C   0  0  1  0  0  0
   -2.6244  -11.9853    0.0000 C   0  0  1  0  0  0
   -2.6242  -13.4853    0.0000 C   0  0  1  0  0  0
   -1.3250  -14.2350    0.0000 C   0  0  2  0  0  0
   -0.0261  -13.4848    0.0000 C   0  0  1  0  0  0
   -0.0264  -11.9848    0.0000 O   0  0
    1.2731  -14.2346    0.0000 C   0  0
   -1.3247  -15.7350    0.0000 O   0  0
   -3.9231  -14.2355    0.0000 O   0  0
   -3.9236  -11.2356    0.0000 O   0  0
    1.2696  -11.2395    0.0000 O   0  0
    3.8725   -9.7481    0.0000 O   0  0
    6.4768   -6.7496    0.0000 O   0  0
    9.0798   -5.2582    0.0000 O   0  0
    9.0897   -2.2583    0.0000 O   0  0
    5.1964    0.0004    0.0000 C   0  0
    6.4954    2.2504    0.0000 C   0  0
    5.1964    4.5004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  6
  4  8  1  6
  3  9  1  0
  9 10  1  0
  3 11  1  1
  2 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  6
 24 29  1  1
 22 30  1  1
 30 31  2  0
 30 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 37 39  1  1
 39 40  1  0
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 45 47  1  1
 47 48  1  0
 44 49  1  6
 50 49  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 50  1  0
 54 56  1  1
 53 57  1  6
 52 58  1  1
 51 59  1  1
 43 60  1  1
 42 61  1  6
 36 62  1  6
 35 63  1  1
 34 64  1  6
 19 65  1  6
 14 66  1  1
  1 67  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23025

> <plate>
PLATE 006

> <well>
F8

> <supplier_cmpd_name>
Asiaticoside

> <ctcr_id>
11720

> <supplier_cmpd_id>
T3025

> <smiles>
[C@]12([C@H]([C@@]([C@@H]([C@@H](C1)O)O)(CO)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@
@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{T3025,Asiaticoside}

> <pdid>
PD000690

> <targets>
{p38 MAPK,TGF¦Â1,Apoptosis,Endogenous Metabolite,Reactive Oxygen Species,TGF-beta/Smad}

> <classes>
{MAPK,Stem Cells,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{133640195}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.5000    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9  2  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 12  1  0
 29 17  1  0
 29 30  1  6
 21 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23026

> <plate>
PLATE 006

> <well>
F9

> <supplier_cmpd_name>
Celastrol

> <ctcr_id>
2540

> <supplier_cmpd_id>
T3028

> <smiles>
CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{celastrol,Tripterin,34157-83-0,34157830,Tripterine,C29H38O4,UNII-L8GG98663L,UNIIL8GG98663L,NSC70931,CHEBI:63959,"34157-83-0 (castrol)","34157830 (castrol)",L8GG98663L,"Celastrol, Celastrus scandens",
MFCD03424073,SR-05000002679,SR05000002679,MLS002701906,"NSC 70931",3-Hydroxy-24-nor-2-oxo-1(10),3Hydroxy24nor2oxo1(10),3,5,7-fri,7fri,T3028,201664,Celastrol,CELASTROL}

> <pdid>
PD002171

> <targets>
{Apoptosis,Autophagy,Mitophagy,Proteasome}

> <classes>
{antiinflamatory,antineoplastic,NO synthesis inhibitor,chaperone stimulant,Apoptosis,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{122724}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 73 80  0  0  1  0            999 V2000
    2.6057   -7.4949    0.0000 C   0  0
    2.6056   -5.9949    0.0000 C   0  0  1  0  0  0
    1.3066   -5.2450    0.0000 C   0  0  1  0  0  0
    1.3065   -3.7450    0.0000 C   0  0  2  0  0  0
    2.6055   -2.9949    0.0000 C   0  0  2  0  0  0
    3.9047   -3.7448    0.0000 C   0  0  1  0  0  0
    3.9046   -5.2449    0.0000 O   0  0
    5.2029   -2.9917    0.0000 O   0  0
    6.5047   -3.7387    0.0000 C   0  0  2  0  0  0
    7.8032   -2.9878    0.0000 C   0  0  2  0  0  0
    9.1027   -3.7369    0.0000 C   0  0  2  0  0  0
    9.1038   -5.2369    0.0000 C   0  0
    7.8052   -5.9878    0.0000 O   0  0
    6.5056   -5.2387    0.0000 C   0  0  1  0  0  0
    5.2079   -5.9926    0.0000 O   0  0
    5.2110   -7.4934    0.0000 C   0  0  1  0  0  0
    6.5131   -8.2381    0.0000 C   0  0
    6.5193   -9.7381    0.0000 C   0  0
    5.2234  -10.4934    0.0000 C   0  0  2  0  0  0
    5.2296  -11.9934    0.0000 C   0  0  1  0  0  0
    6.5317  -12.7380    0.0000 C   0  0
    6.5379  -14.2380    0.0000 C   0  0
    5.2420  -14.9934    0.0000 C   0  0  2  0  0  0
    4.9154  -16.4519    0.0000 C   0  0  2  0  0  0
    3.4233  -16.6053    0.0000 C   0  0
    2.8163  -15.2336    0.0000 C   0  0
    3.9398  -14.2488    0.0000 C   0  0  1  0  0  0
    3.9337  -12.7488    0.0000 C   0  0  2  0  0  0
    2.6315  -12.0041    0.0000 C   0  0
    2.6253  -10.5042    0.0000 C   0  0
    3.9213   -9.7488    0.0000 C   0  0  1  0  0  0
    3.9151   -8.2488    0.0000 C   0  0
    2.6373   -9.0345    0.0000 C   0  0
    3.9441   -6.7491    0.0000 C   0  0
    3.0697  -13.2523    0.0000 C   0  0
    3.0282  -13.8378    0.0000 C   0  0
    5.9116  -17.5712    0.0000 C   0  0  1  0  0  0
    5.4421  -18.9967    0.0000 C   0  0
    6.4412  -20.1167    0.0000 C   0  0
    5.9717  -21.5422    0.0000 C   0  0
    6.9708  -22.6621    0.0000 C   0  0
    6.5016  -24.0869    0.0000 C   0  0
    8.4394  -22.3566    0.0000 C   0  0
    7.3816  -17.2684    0.0000 C   0  0
    8.3795  -18.3894    0.0000 O   0  0
    9.8495  -18.0867    0.0000 C   0  0  1  0  0  0
   10.8484  -19.2057    0.0000 C   0  0  1  0  0  0
   12.3170  -18.9002    0.0000 C   0  0  2  0  0  0
   12.7867  -17.4756    0.0000 C   0  0  1  0  0  0
   11.7878  -16.3566    0.0000 C   0  0  2  0  0  0
   10.3192  -16.6621    0.0000 O   0  0
   12.2606  -14.9322    0.0000 C   0  0
   13.7296  -14.6287    0.0000 O   0  0
   14.2552  -17.1700    0.0000 O   0  0
   13.3159  -20.0192    0.0000 O   0  0
   10.3788  -20.6303    0.0000 O   0  0
    6.3837  -16.1474    0.0000 O   0  0
    6.5262  -11.2385    0.0000 C   0  0
    7.8226  -10.4839    0.0000 O   0  0
   10.4013   -2.9860    0.0000 O   0  0
    7.7991   -1.4869    0.0000 O   0  0
    6.4978   -0.7393    0.0000 C   0  0  1  0  0  0
    6.4915    0.7608    0.0000 C   0  0  1  0  0  0
    5.1893    1.5054    0.0000 C   0  0  2  0  0  0
    3.8934    0.7500    0.0000 C   0  0  1  0  0  0
    3.8996   -0.7500    0.0000 C   0  0
    5.2017   -1.4946    0.0000 O   0  0
    2.5913    1.4946    0.0000 O   0  0
    5.1831    3.0054    0.0000 O   0  0
    7.7874    1.5162    0.0000 O   0  0
    2.6055   -1.9949    0.0000 O   0  0
    0.0074   -2.9950    0.0000 O   0  0
    0.0075   -5.9950    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 23  1  0
 27 28  1  0
 28 20  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  1
 31 19  1  0
 31 32  1  0
 32 16  1  0
 32 33  1  0
 32 34  1  0
 28 35  1  1
 27 36  1  6
 24 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 41 43  1  0
 37 44  1  0
 44 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 50 52  1  6
 52 53  1  0
 49 54  1  1
 48 55  1  6
 47 56  1  1
 37 57  1  1
 19 58  1  1
 58 59  2  0
 11 60  1  1
 10 61  1  1
 62 61  1  6
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 62  1  0
 65 68  1  1
 64 69  1  6
 63 70  1  1
  5 71  1  1
  4 72  1  1
  3 73  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23027

> <plate>
PLATE 006

> <well>
F10

> <supplier_cmpd_name>
Gypenoside XLIX

> <ctcr_id>
11721

> <supplier_cmpd_id>
T2985

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)
C=O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Gypenoside XLIX",94987-08-3,94987083,Gypenoside-XLIX,GypenosideXLIX,HY-N1990,HYN1990,C52H86O21,MFCD22124996,s5151,s9177,AKOS030573598,CCG-270617,CCG270617,CCG-270618,CCG270618,AB0035713,CS-0018311,C
S0018311,N2239,Y0099,T2985}

> <pdid>
PD056509

> <targets>
{PPAR¦Á}

> <classes>
{Metabolism}

> <pubchem_cids>
{16007240}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8817   -2.5602    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11  5  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  3
 10 14  1  1
 14 15  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23028

> <plate>
PLATE 006

> <well>
F11

> <supplier_cmpd_name>
Genipin

> <ctcr_id>
7216

> <supplier_cmpd_id>
T2210

> <smiles>
COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"choleretic agent"}

> <synonyms>
{Genipin,6902-77-8,6902778,UNII-A3V2NE52YG,UNIIA3V2NE52YG,A3V2NE52YG,ST080860,CHEBI:5298,C09780,MFCD00888600,AC1L9CSN,SureCN34249,SCHEMBL34249,MLS006010198,CHEMBL459016,AOB5626,DTXSID30894999,HMS3261H
13,EBD47596,EX-A4263,EXA4263,ZINC1681500,Tox21_500516,Tox21500516,Tox21-500516,"Tox21 500516",AM1140,">=98 (HP",T2210,S2412}

> <pdid>
PD012363

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{442424}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 32  0  0  0  0            999 V2000
    5.3385    3.0022    0.0000 C   0  0
    4.3654    1.8606    0.0000 C   0  0
    4.8680    0.4473    0.0000 C   0  0
    2.9000    2.1200    0.0000 C   0  0
    3.1600    4.0800    0.0000 O   0  0
    1.5400    2.9300    0.0000 C   0  0
    0.2000    2.1200    0.0000 C   0  0
   -1.4400    2.1200    0.0000 O   0  0
    0.2000    0.5600    0.0000 C   0  0
   -1.1200   -0.1900    0.0000 C   0  0
   -1.1342    1.3099    0.0000 C   0  0
   -2.5000    0.5600    0.0000 C   0  0
   -3.8700   -0.1900    0.0000 C   0  0
   -3.8700   -1.8000    0.0000 C   0  0
   -2.5000   -2.5800    0.0000 C   0  0
   -2.7300   -3.8100    0.0000 C   0  0
   -4.1700   -3.9100    0.0000 O   0  0
   -4.8300   -2.6400    0.0000 C   0  0
   -6.3040   -2.3621    0.0000 O   0  0
   -1.1200   -1.8000    0.0000 C   0  0
    0.2000   -2.5800    0.0000 C   0  0
    1.5400   -1.8000    0.0000 C   0  0
    3.3900   -1.2200    0.0000 O   0  0
    1.5400   -0.1900    0.0000 C   0  0
    2.9000    0.5600    0.0000 C   0  0
    4.1916   -0.2027    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  2  0
 15 20  1  0
 20 10  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  9  1  0
 24 22  1  0
 24 25  1  0
 25  4  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23029

> <plate>
PLATE 006

> <well>
G2

> <supplier_cmpd_name>
Triptolide

> <ctcr_id>
3368

> <supplier_cmpd_id>
T2179

> <smiles>
CC(C)C12OC1C3OC34C5(C)CCC6=C(COC6=O)C5CC7OC47C2O

> <pd_targets>
{RORC,DCTPP1,PTGS2,LMNA,F2RL1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other nuclear protein","Membrane receptor","Nuclear receptor",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 1","Pep
tide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Protease-activated receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","1F. Retinoic acid-related orphans",Cyclooxygenase,"Proteinase-activated receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Cell Cycle","Signal Transduction","RNA Polymerase II Transcription","Metabolism of nucleotides","Metabolism of lipids",Mitotic,"Signaling by GPCR","Gener
ic Transcription Pathway","Interconversion of nucleotide di- and triphosphates","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","GPCR ligand binding","Transcriptional regulation 
by RUNX3","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs",
"Mitotic Anaphase","Peptide ligand-binding receptors","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{RELA}

> <broad_moa>
{"RNA polymerase inhibitor"}

> <synonyms>
{874832,38748-32-2,38748322,LS-14791,LS14791,S3604,Triptolide}

> <pdid>
PD000121

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5589}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
   -2.1274   -3.7878    0.0000 C   0  0
   -0.6566   -4.0826    0.0000 C   0  0
   -0.1770   -5.5038    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.6423   -0.0862    0.0000 C   0  0
    3.8914   -0.9168    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990    1.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    0.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0
   -9.0933    3.7500    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 18  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 12  1  0
 30 17  1  0
 30 31  1  0
 14 32  1  0
 32  4  1  0
 32  7  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23030

> <plate>
PLATE 006

> <well>
G3

> <supplier_cmpd_name>
Betulin

> <ctcr_id>
977

> <supplier_cmpd_id>
T3121

> <smiles>
CC(=C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12

> <pd_targets>
{TOP2A,PYGM,RELA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Isomerase,Transferase}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System",Mitotic,"Metabolism of carbohydrates","Innate Immune System","Mitotic G1 phase and G1/S transition","Glycogen metabolism","Toll-like Receptor Cascades","G0 and
 Early G1","Glycogen breakdown (glycogenolysis)","Toll Like Receptor 5 (TLR5) Cascade","Transcription of E2F targets under negative control by DREAM complex","MyD88 cascade initiated on plasma membran
e","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
{PYGM}

> <broad_moa>
{"ACAT inhibitor","sterol regulatory element binding protein (SREBP) inhibitor"}

> <synonyms>
{"Lup-20(29)-ene-3,28-diol","Lup20(29)ene3,28diol","Lup-20(29)-ene-3.beta.,28-diol","Lup20(29)ene3.beta.,28diol","Lup-20(30)-ene-3.beta.,28-diol","Lup20(30)ene3.beta.,28diol","Betulinic alcohol",NSC46
44,"Lup-20(30)-ene-3beta,28-diol","Lup20(30)ene3beta,28diol",NSC692218,"(3beta)-lup-20(29)-ene-3,28-diol","(3beta)lup20(29)ene3,28diol","Betulinol (obsol.)",Lup-20(29)-ene-3,Lup20(29)ene3,28-diol,28di
ol,T3121,"NSC 4644",Betulin,Betulol}

> <pdid>
PD001571

> <targets>
{Apoptosis,Endogenous Metabolite,Fatty Acid Synthase (FASN)}

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

> <pubchem_cids>
{221023}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 53 58  0  0  0  0            999 V2000
   -6.5083   -7.9565    0.0000 C   0  0
   -6.0031   -6.5441    0.0000 O   0  0
   -4.5267   -6.2744    0.0000 C   0  0
   -3.5558   -7.4177    0.0000 O   0  0
   -4.0213   -4.8612    0.0000 C   0  0
   -2.5449   -4.5914    0.0000 C   0  0
   -2.0400   -3.1800    0.0000 C   0  0
   -2.8600   -1.9900    0.0000 C   0  0
   -4.3595   -1.9495    0.0000 C   0  0
   -1.9800   -0.8500    0.0000 C   0  0
   -0.6100   -1.3400    0.0000 N   0  0
   -0.6600   -2.7800    0.0000 C   0  0
    1.1200   -3.3700    0.0000 C   0  0
    2.5400   -2.6900    0.0000 C   0  0
    2.9300   -1.3400    0.0000 N   0  0
    4.3400   -1.2900    0.0000 C   0  0
    5.0800    0.4500    0.0000 C   0  0
    4.2500    2.1200    0.0000 C   0  0
    2.9800    2.5400    0.0000 N   0  0
    2.9900    3.7900    0.0000 C   0  0
    1.1200    4.5400    0.0000 C   0  0
   -0.2300    3.7700    0.0000 C   0  0
   -0.6100    2.5000    0.0000 N   0  0
   -1.9300    2.4900    0.0000 C   0  0
   -2.9500    0.6200    0.0000 C   0  0
   -2.3600    3.7300    0.0000 C   0  0
   -3.4582    2.7083    0.0000 C   0  0
   -3.5700    4.2500    0.0000 C   0  0
   -4.7752    3.3524    0.0000 C   0  0
   -4.6004    1.8626    0.0000 O   0  0
   -6.1537    3.9458    0.0000 O   0  0
   -7.3568    3.0499    0.0000 C   0  0
   -3.7300    5.5500    0.0000 C   0  0
   -2.6900    6.3400    0.0000 C   0  0
   -1.4800    5.8300    0.0000 C   0  0
   -1.3100    4.5100    0.0000 C   0  0
   -5.1128    6.1382    0.0000 C   0  0
   -6.3112    5.2361    0.0000 O   0  0
   -5.2955    7.6279    0.0000 O   0  0
   -6.6758    8.2151    0.0000 C   0  0
    4.2800    4.2500    0.0000 C   0  0
    4.7465    5.6756    0.0000 C   0  0
    5.0800    3.0700    0.0000 C   0  0
    6.5744    2.9468    0.0000 C   0  0
    7.4301    4.1788    0.0000 C   0  0
    4.8300   -2.6100    0.0000 C   0  0
    6.2738   -3.0169    0.0000 C   0  0
    3.7100   -3.4900    0.0000 C   0  0
    3.7612   -4.9882    0.0000 C   0  0
    5.0854   -5.6946    0.0000 C   0  0
    5.1367   -7.1946    0.0000 C   0  0
    3.8638   -7.9881    0.0000 O   0  0
    6.4601   -7.9006    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 10  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  2  3
 36 22  1  0
 36 26  1  0
 33 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 20 41  2  0
 41 42  1  0
 41 43  1  0
 43 18  2  0
 43 44  1  0
 44 45  2  0
 16 46  1  0
 46 47  1  0
 46 48  2  0
 48 14  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23031

> <plate>
PLATE 006

> <well>
G4

> <supplier_cmpd_name>
Verteporfin

> <ctcr_id>
3718

> <supplier_cmpd_id>
T3112

> <smiles>
COC(=O)CCc1c(C)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)C6(C)C(C(=O)OC)C(=CC=C56)C(=O)OC)c(C)c4C=C)c(C)c3CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BPD-MA-A1,BPDMAA1,LS-15435,LS15435,FT-0655751,FT0655751,S1786,Verteporfin}

> <pdid>

> <targets>
{Others,Apoptosis,Autophagy,YAP}

> <classes>
{Apoptosis,Autophagy,Stem Cell/Wnt}

> <pubchem_cids>
{9896625}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    7.3217   -3.0628    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2506    0.5865    0.0000 C   0  0
    3.1277    1.5822    0.0000 C   0  0
    3.4277    3.0528    0.0000 C   0  0  1  0  0  0
    4.8506    3.5275    0.0000 O   0  0
    2.3048    4.0485    0.0000 C   0  0
    2.6048    5.5191    0.0000 C   0  0  1  0  0  0
    4.0277    5.9938    0.0000 O   0  0
    1.4819    6.5149    0.0000 C   0  0
    1.7819    7.9854    0.0000 C   0  0
    3.2048    8.4602    0.0000 O   0  0
    0.6596    8.9806    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6115   -3.9772    0.0000 C   0  0
    0.1606   -3.6178    0.0000 C   0  0
   -0.8791   -4.6991    0.0000 C   0  0
   -0.4625   -6.1401    0.0000 C   0  0
    0.9937   -6.4998    0.0000 C   0  0
    2.0333   -5.4186    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    3.9296   -5.8777    0.0000 O   0  0
    6.3036   -4.8212    0.0000 N   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4063   -6.3511    0.0000 C   0  0
    9.0143   -7.7224    0.0000 C   0  0
    8.1308   -8.9345    0.0000 C   0  0
    6.6392   -8.7754    0.0000 C   0  0
    6.0312   -7.4042    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  1  0
 32  4  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23032

> <plate>
PLATE 006

> <well>
G5

> <supplier_cmpd_name>
Atorvastatin Calcium

> <ctcr_id>
4876

> <supplier_cmpd_id>
T3116

> <smiles>
CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4

> <pd_targets>
{HMGCR,HDAC2,HDAC1,HDAC6,CYP3A4,ABCC4,ABCB11,SLCO1B3,SLCO1B1,ABCC3,DPP4,AHR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,"Transcription factor",Oxidoreductase,Eraser,Protease,"Cytochrome P450","Primary active transporter","Electrochemical transporter","Histone deacetylase","Cys
teine protease","Cytochrome P450 family 3","ATP-binding cassette","SLC superfamily of solute carriers","Serine protease","HDAC class I","HDAC class IIb","Cysteine protease CA clan","Cytochrome P450 fa
mily 3A","ABCC subfamily","ABCB subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Serine protease SC clan","Cysteine protease C1A family","Cytochrome P450 3A4","Serine proteas
e S9B subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Other protein targets","Lanosterol biosynthesis pathway","Chromatin modifying enzymes","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute car
riers","Peptidases and proteinases","Aryl hydrocarbon receptor","3.5.1.- Histone deacetylases (HDACs)","CYP3 family","ABCC subfamily","ABCB subfamily","SLCO family of organic anion transporting polype
ptides","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,Hemostasis,"Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Disorders of Developmental Biology","Platelet activa
tion","signaling and aggregation","Peptide hormone metabolism","Biological oxidations","Metabolism of steroids","Generic Transcription Pathway","Disorders of Nervous System Development","Biosynthesis 
of specialized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Incretin synthesis",secretion,"and inactivation","Phase I - Functionalization of compounds","Regulation of
 cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by TP53","Pervasive developmental disorders","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Platelet 
degranulation","Bile acid and bile salt metabolism",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Cytochrome P450 - arranged by substrate type","Activation of gene expression by SRE
BF (SREBP)","Regulation of TP53 Activity","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Recycling
 of bile acids and salts","Endogenous sterols","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiation","Biosynthesis o
f maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{AHR,DPP4,HMGCR}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{Atorcor,Atorlip,Lipilou,Lipinon,atorvastatin,134523-00-5,134523005,Cardyl,Lipitor,"ATORVASTATIN CALCIUM",Torvast,UNII-A0JWA85V8F,UNIIA0JWA85V8F,110862-48-1,110862481,"CI 981","Lipitor (TN)",Tozalip,X
avator,A0JWA85V8F,CHEMBL1487,CHEBI:39548,"134523-00-5 (free acid)","134523005 (free acid)",134523-03-8,134523038,Prestw-1232,Atorvastatin}

> <pdid>
PD013106

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60823}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 N   0  0
   -0.7464   -5.2884    0.0000 N   0  0
    0.7536   -5.2860    0.0000 C   0  0
    1.2149   -3.8587    0.0000 C   0  0
   -2.6367   -3.3928    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 N   0  0
  -10.3891   -1.5230    0.0000 S   0  0
  -11.6912   -0.7784    0.0000 O   0  0
  -10.3834   -3.0230    0.0000 O   0  0
  -11.6852   -2.2782    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4978    0.7562    0.0000 C   0  0
    6.5012   -0.7438    0.0000 F   0  0
    7.7954    1.5087    0.0000 F   0  0
    7.7984    0.0089    0.0000 F   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
  9 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
  2 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  1 38  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23033

> <plate>
PLATE 006

> <well>
G6

> <supplier_cmpd_name>
Alvelestat

> <ctcr_id>
11722

> <supplier_cmpd_id>
T3107

> <smiles>
c1(n(c(=O)c(cc1c1n(ncc1)C)C(=O)NCc1ccc(cn1)S(=O)(=O)C)c1cc(ccc1)C(F)(F)F)C

> <pd_targets>
{ELANE}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Complement cascade","Regulation of Complement cascade"}

> <broad_targets>
{ELANE}

> <broad_moa>
{"elastase inhibitor"}

> <synonyms>
{848141-11-7,848141117,Alvelestat,"Alvelestat (AZD9668)","Alvelestat (INN)","Alvelestat; AZD 9668",avelestat-azd9668,avelestatazd9668,"AZD 9668",AZD-9668,AZD9668,"AZD9668;AZD-9668;AZD 9668","AZD9668;A
ZD9668;AZD 9668",UNII-6Y5629322X,UNII6Y5629322X,"Alvelestat (AZD9688)",CHEMBL3617964,Avelestat,6Y5629322X,SCHEMBL5,T3107}

> <pdid>
PD012890

> <targets>
{"neutrophil elastase","neutrophil elastase"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{46861623}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    5.1953   -1.5031    0.0000 C   0  0
    5.1932   -3.0039    0.0000 C   0  0
    6.4914   -3.7570    0.0000 C   0  0
    7.7918   -3.0092    0.0000 O   0  0
    6.4893   -5.2578    0.0000 C   0  0
    7.7857   -6.0124    0.0000 C   0  0
    7.7805   -7.5124    0.0000 C   0  0
    6.4789   -8.2579    0.0000 N   0  0
    5.1825   -7.5034    0.0000 C   0  0
    5.1876   -6.0034    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23034

> <plate>
PLATE 006

> <well>
G7

> <supplier_cmpd_name>
PFK-158

> <ctcr_id>
11723

> <supplier_cmpd_id>
T3105

> <smiles>
c12c(ccc(n1)C(F)(F)F)ccc(c2)/C=C/C(=O)c1ccncc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PFK158,T3105,PFK-158}

> <pdid>
PD098965

> <targets>
{PFKFB3,Apoptosis,Autophagy}

> <classes>
{Metabolism,Apoptosis,Autophagy}

> <pubchem_cids>
{132399065}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 37 42  0  0  1  0            999 V2000
    5.3032    0.8230    0.0000 O   0  0
    4.0152    0.0543    0.0000 C   0  0
    2.7049    0.7863    0.0000 N   0  0
    2.6827    2.2869    0.0000 C   0  0
    1.4584    3.1312    0.0000 N   0  0
    1.9037    4.5636    0.0000 C   0  0
    3.4036    4.5827    0.0000 C   0  0
    4.2712    5.8041    0.0000 S   0  0
    5.7655    5.6641    0.0000 C   0  0
    6.6347    6.8876    0.0000 C   0  0
    8.1290    6.7476    0.0000 N   0  0
    9.1006    7.8736    0.0000 C   0  0
   10.4765    7.2762    0.0000 C   0  0
   10.3335    5.7830    0.0000 C   0  0
    8.8692    5.4576    0.0000 C   0  0
    3.8852    3.1621    0.0000 S   0  0
    4.0197   -1.4569    0.0000 C   0  0  2  0  0  0
    3.2676   -2.7548    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.3482   -2.1781    0.0000 C   0  0
    5.3876   -3.6776    0.0000 C   0  0
    6.7059   -4.3932    0.0000 C   0  0
    7.9848   -3.6093    0.0000 C   0  0
    7.9453   -2.1098    0.0000 C   0  0
    6.6270   -1.3942    0.0000 C   0  0
    9.3038   -4.3253    0.0000 S   0  0
   10.5824   -3.5410    0.0000 O   0  0
    9.2641   -2.8258    0.0000 O   0  0
    9.3442   -5.8256    0.0000 C   0  0
    8.6269   -7.0529    0.0000 C   0  0
   10.1264   -7.0125    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
  7 16  1  0
 16  4  1  0
 17  2  1  6
 17 18  1  0
 18 19  1  0
 19 17  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23035

> <plate>
PLATE 006

> <well>
G8

> <supplier_cmpd_name>
LY2608204

> <ctcr_id>
7778

> <supplier_cmpd_id>
T3104

> <smiles>
O=C(Nc1ncc(SCCN2CCCC2)s1)[C@@]3(CC3C4CCCCC4)c5ccc(cc5)S(=O)(=O)C6CC6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GCK}

> <broad_moa>
{"glucokinase activator"}

> <synonyms>
{HMS3655J04,BCP02549,S2155,LY2608204}

> <pdid>
PD062555

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{76844476}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    1.2906   -5.2520    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5989    1.5003    0.0000 C   0  0
   -3.8987    2.2073    0.0000 C   0  0
   -3.9004    3.7073    0.0000 C   0  0
   -2.6022    4.4587    0.0000 C   0  0
   -1.3023    3.7102    0.0000 C   0  0
   -1.3006    2.2102    0.0000 C   0  0
   -3.8974    0.7469    0.0000 C   0  0
   -3.8943   -0.7531    0.0000 C   0  0
   -5.1918   -1.5058    0.0000 C   0  0
   -6.4924   -0.7585    0.0000 C   0  0
   -7.7921   -1.5090    0.0000 O   0  0
   -9.0923   -0.7594    0.0000 C   0  0
   -9.0929    0.7406    0.0000 C   0  0
   -7.7687    0.0079    0.0000 C   0  0
   -7.7704    1.5079    0.0000 C   0  0
  -10.3921   -1.5099    0.0000 C   0  0
  -10.3915   -3.0099    0.0000 O   0  0
  -11.6916   -0.7607    0.0000 O   0  0
   -6.4955    0.7415    0.0000 C   0  0
   -5.1980    1.4942    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  2  0
 21 30  1  0
 30 31  2  0
 31 18  1  0
  3 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23036

> <plate>
PLATE 006

> <well>
G9

> <supplier_cmpd_name>
Clinofibrate

> <ctcr_id>
6498

> <supplier_cmpd_id>
T6450

> <smiles>
CCC(C)(Oc1ccc(cc1)C2(CCCCC2)c3ccc(OC(C)(CC)C(O)=O)cc3)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{LPL}

> <broad_moa>
{"lipase clearing factor inhibitor"}

> <synonyms>
{clinofibrate,30299-08-2,30299082,Lipoclin,S-8527,S8527,UNII-0374EZJ8CU,UNII0374EZJ8CU,"butanoic acid, 2,2'-(cyclohexylidenebis(4,1-phenyleneoxy))bis(2-methyl-","butanoic acid, 2,2'(cyclohexylidenebis
(4,1phenyleneoxy))bis(2methyl",0374EZJ8CU,C28H36O6,NCGC00167453-01,NCGC0016745301,NCGC00167453-02,NCGC0016745302,DSSTox_CID_26638,DSSToxCID26638,DSSTox-CID-26638,"DSSTox CID 26638",DSSTox_RID_81784,DS
SToxRID81784,DSSTox-RID-81784,"DSSTox RID 81784",DSSTox_GSID_46638,DSSToxGSID46638,DSSTox-GSID-46638,"DSSTox GSID 46638",Clinofibrato,T6450,S2664,Clinofibrate}

> <pdid>
PD010896

> <targets>
{RAAS,Autophagy,HMG-CoA Reductase (HMGCR)}

> <classes>
{Endocrinology & Hormones,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2787}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 10 10  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23037

> <plate>
PLATE 006

> <well>
G10

> <supplier_cmpd_name>
Tyramine

> <ctcr_id>
4194

> <supplier_cmpd_id>
T3095

> <smiles>
NCCc1ccc(O)cc1

> <pd_targets>
{BLM,KMT2A,TAAR1,SLC6A3,HTR1A,HTR1B,HTR1D,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,ALDH1A1,CHRM1,ADRA1A,KDM4E,SLC6A4,NCE103,CA2,MTCA1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Ion channel",Reader,"Family A G protein-coupled receptor","Electrochemical transporter",Oxidoreductase,Eraser,"Ligand-gated ion channel"
,Bromodomain,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Lysine demethylase","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Jumon
ji domain-containing","Trace amine receptor","Serotonin receptor","Acetylcholine receptor","Adrenergic receptor",Lyase}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","2.1.1.43 Histone methyltran
sferases (HMTs)","Trace amine receptor","SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)",Adrenoceptors,"1.14.11.- Histone demethylases","5-HT<sub>3</sub> receptors","5
-Hydroxytryptamine receptors","Monoamine transporter subfamily","Carbonic anhydrases"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Neuronal System","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Infectious disease","Diso
rders of transmembrane transporters","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Homology Directed Repair","Generic Transcription Pathway","Leishmania infectio
n","SLC transporter disorders","Phase I - Functionalization of compounds","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","HDR thro
ugh Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infa
ntile (PKDYS)","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in 
megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange",
"ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors",Adrenoceptors,"Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Tr
ansport of small molecules","O2/CO2 exchange in erythrocytes","Erythrocytes take up carbon dioxide and release oxygen"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4aminoethylphenol,AEF,tyramine,4-(2-Aminoethyl)phenol,4(2Aminoethyl)phenol,51-67-2,51672,p-Tyramine,pTyramine,4-Hydroxyphenethylamine,4Hydroxyphenethylamine,2-(4-Hydroxyphenyl)ethylamine,2(4Hydroxyph
enyl)ethylamine,Uteramine,Tocosine,Tyramin,4-Hydroxyphenylethylamine,4Hydroxyphenylethylamine,Tyrosamine,"Phenol, 4-(2-aminoethyl)-","Phenol, 4(2aminoethyl)",Systogene,p-(2-Aminoethyl),p(2Aminoethyl),
T3095,T2861,T0307,210400,Tyramine,Tyrosol,Tyloxapol,TYRAMINE}

> <pdid>
PD002144

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{adrenergic agonist,Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5610}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 51 57  0  0  1  0            999 V2000
    8.5540   -0.3292    0.0000 C   0  0
    7.0615   -0.4789    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0  1  0  0  0
    7.3222   -3.0635    0.0000 C   0  0  2  0  0  0
    6.7075   -4.4318    0.0000 C   0  0
    8.8145   -2.9122    0.0000 O   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
  -10.4068    5.9800    0.0000 O   0  0
  -11.7031    5.2236    0.0000 C   0  0
  -13.0067    5.9672    0.0000 C   0  0  2  0  0  0
  -14.3561    5.3419    0.0000 C   0  0
  -15.3634    6.4534    0.0000 O   0  0
  -14.6175    7.7548    0.0000 C   0  0  1  0  0  0
  -13.1493    7.4476    0.0000 C   0  0
  -13.7278    8.9469    0.0000 C   0  0
  -12.2347    8.7954    0.0000 N   0  0
  -11.2423    9.9021    0.0000 C   0  0
   -9.8781    9.2784    0.0000 N   0  0
  -10.0497    7.7883    0.0000 C   0  0
  -11.5199    7.4910    0.0000 N   0  0
  -16.0999    7.8821    0.0000 C   0  0
  -16.9583    6.6520    0.0000 C   0  0
  -18.4528    6.7804    0.0000 C   0  0
  -19.0889    8.1389    0.0000 C   0  0
  -20.5834    8.2672    0.0000 F   0  0
  -18.2305    9.3690    0.0000 C   0  0
  -16.7360    9.2406    0.0000 C   0  0
  -15.8776   10.4707    0.0000 F   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 34 36  1  6
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 37  1  0
 34 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 42  1  0
 48 49  1  0
 28 50  1  0
 50 51  2  0
 51 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23038

> <plate>
PLATE 006

> <well>
G11

> <supplier_cmpd_name>
Posaconazole

> <ctcr_id>
7110

> <supplier_cmpd_id>
T6211

> <smiles>
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](C5)(Cn6cncn6)c7ccc(F)cc7F)cc4

> <pd_targets>
{CYP11B2,CYP17A1,CYP3A4,CYP51B,CYP11B1,CYP19A1,CYP51,ERG11,CYP2C9,CYP8B1,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,"Cytochrome P450",Oxidoreductase,"Primary active transporter","Cytochrome P450 family 11","Cytochrome P450 family 17","Cytochrome P450 family 3","Cytochrome P450 family 51","Cytoch
rome P450 family 19","Cytochrome P450 family 2","ATP-binding cassette","Cytochrome P450 family 11B","Cytochrome P450 family 17A","Cytochrome P450 family 3A","Cytochrome P450 family 51A","Cytochrome P4
50 family 19A","Cytochrome P450 family 2C","ABCB subfamily","Cytochrome P450 11B2","Cytochrome P450 17A1","Cytochrome P450 3A4","Cytochrome P450 51A1","Cytochrome P450 11B1","Cytochrome P450 19A1","Cy
tochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","CYP2 family: drug metabolising subset",CYP5,"CYP7 and CYP8
 families","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P
450 - arranged by substrate type","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Endogenous sterols","Androgen biosynthesis","Biosynthesis of
 maresins",Xenobiotics,"Synthesis of bile acids and bile salts","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Sterols are 12-hydroxylated by CYP8B1","Synthesis of bile acids and bile salts v
ia 7alpha-hydroxycholesterol"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{PB30668,NCGC00274060-02,NCGC0027406002,Posaconazole,171228-49-2,171228492,Noxafil,"Sch 56592",SCH56592,SCH-56592,"Posaconazole SP","Schering 56592",UNII-6TK1G07BHZ,UNII6TK1G07BHZ,6TK1G07BHZ,CHEMBL139
7,CHEBI:64355,pasaconazole,"Posaconazole (USAN:INN:BAN)","HSDB 7421",C37H42F2N8O4,Noxaf,T6211,S1257}

> <pdid>
PD011039

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{468595}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 O   0  0
   -3.9492    0.8772    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23039

> <plate>
PLATE 006

> <well>
H2

> <supplier_cmpd_name>
Rolipram

> <ctcr_id>
4196

> <supplier_cmpd_id>
T6644

> <smiles>
COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3

> <pd_targets>
{PDE4A,PDE4C,PDE4D,KMT2A,PDE4B,PDE5A,CYP3A4,MAPK1,KDM4E,BLM,TNF,PDE1A,PDE1B,PDE1C,CREBBP,MAPT,LEF,CYP1A2,ALOX15,LMNA,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein",Phosphodiesterase,Reader,Protease,"Cytochrome P450",Kinase,Eraser,"Phosphodiesterase 4",Bromodomain,"Phosphodiesterase 5","Cysteine protease","Cytochr
ome P450 family 3","Protein Kinase","Lysine demethylase","Phosphodiesterase 1","Phosphodiesterase 4A","Phosphodiesterase 4C","Phosphodiesterase 4D","Phosphodiesterase 4B","Phosphodiesterase 5A","Cyste
ine protease CA clan","Cytochrome P450 family 3A","CMGC protein kinase group","Jumonji domain-containing","Phosphodiesterase 1A","Cysteine protease C1A family","Cytochrome P450 3A4","CMGC protein kina
se MAPK family","CMGC protein kinase ERK1","Other cytosolic protein","Other nuclear protein",Writer,Oxidoreductase,"Histone acetyltransferase","Metallo protease","Cytochrome P450 family 1","p300/CBP f
amily","Metallo protease MAE clan","Cytochrome P450 family 1A","Metallo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling","Chromatin modifying enzymes","Cytochrome P450","Kinases (EC 2.7.x.x)",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","2.1.1.43 Histone methyltran
sferases (HMTs)","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Other protein targets
","Bromodomain-containing proteins","Eicosanoid turnover","Non-enzymatic BRD containing proteins","CYP1 family",Lipoxygenases}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Hemostasis,Metabolism,"Immune System","DNA Repair","Signaling by GPCR","RNA Polymerase II Transcription","Platelet homeostasis","Metabolism of 
lipids","Innate Immune System","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","GPCR downstream signalling","Generic Transcription Pathway","Nitric oxide stimulates guanylate cy
clase","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Homology Directed Repair","Signaling by Interleukins","G alpha (i) signalling events","Transcriptional
 regulation by RUNX1","cGMP effects","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin
-10 signaling","Opioid Signalling","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","HDR 
through Homologous Recombination (HRR)","DARPP-32 events","Biosynthesis of maresin-like SPMs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","MAPK targets/ Nuclear events mediate
d by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated","Neuronal System",Disease,"Cell Cycle","Transmission across Chemical Synap
ses","Infectious disease","Biological oxidations",Mitotic,"Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Phase I - Functionalization of com
pounds","M Phase","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type","Bi
osynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Ethanol oxidation","TP53 Regulates Transcription of Cell Death Genes","Post NMDA receptor activation events",Xenobiotics,"Biosynthesis
 of DPAn-3 SPMs","Mitotic Anaphase","TP53 Regulates Transcription of Genes Involved in Cytochrome C Release","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealk
ylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{rolipram,61413-54-5,61413545,"ZK 62711","(R,S)-rolipram","(R,S)rolipram","Rolipramum (Latin)",(+/-)-Rolipram,(+/)Rolipram,4-(3-(cyclopentyloxy)-4-methoxyphenyl)pyrrolidin-2-one,4(3(cyclopentyloxy)4me
thoxyphenyl)pyrrolidin2one,Rolipramum,4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-pyrrolidinone,4(3(Cyclopentyloxy)4methoxyphenyl)2pyrrolidinone,Adeo,ZK-62711,ZK62711,4-(3-cyclopentyloxy-4-m,4(3cyclopent
yloxy4m,T6644,SAM001246766,Prestw-924,S2127,Rolipram,CPD000058510,"S- (+)-Rolipram"}

> <pdid>
PD002618

> <targets>
{PDE,Bacterial,HIV,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5092}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 93 99  0  0  1  0            999 V2000
   -7.3203   -8.8397    0.0000 C   0  0
   -8.2383   -7.6535    0.0000 C   0  0  2  0  0  0
   -7.6693   -6.2647    0.0000 C   0  0
   -6.1822   -6.0622    0.0000 N   0  0
   -5.6132   -4.6734    0.0000 C   0  0
   -6.5313   -3.4872    0.0000 O   0  0
   -4.1262   -4.4708    0.0000 C   0  0
   -3.5571   -3.0820    0.0000 C   0  0
   -2.0908   -2.8527    0.0000 C   0  0  2  0  0  0
   -1.1033   -3.9818    0.0000 C   0  0
   -2.9413   -1.7187    0.0000 C   0  0  1  0  0  0
   -4.4387   -1.7224    0.0000 C   0  0
   -5.1924   -0.4245    0.0000 C   0  0
   -4.4453    0.8762    0.0000 N   0  0
   -6.6924   -0.4274    0.0000 O   0  0
   -1.9490   -0.4961    0.0000 C   0  0  1  0  0  0
   -0.6201   -0.9922    0.0000 N   0  5
   -0.6556   -2.5160    0.0000 C   0  0
    0.6024   -3.3133    0.0000 C   0  0
    0.5977   -4.8133    0.0000 C   0  0
    1.8782   -2.5160    0.0000 C   0  0
    1.8782   -0.9922    0.0000 N   0  0
    3.4374   -0.6379    0.0000 C   0  0
    4.1993    0.3367    0.0000 C   0  0
    3.5082    1.4529    0.0000 C   0  0
    1.9845    1.8073    0.0000 N   0  0
    1.9313    3.3133    0.0000 C   0  0
    0.6556    4.0930    0.0000 C   0  0
    0.6385    5.5929    0.0000 C   0  0
   -0.5847    3.2956    0.0000 C   0  0
   -0.5670    1.7896    0.0000 N   0  0
   -1.9313    1.3112    0.0000 C   0  0  1  0  0  0
   -3.3639    0.8666    0.0000 C   0  0
   -2.8881    2.6755    0.0000 C   0  0  1  0  0  0
   -3.6749    1.3984    0.0000 C   0  0
   -3.5588    4.0050    0.0000 C   0  0
   -5.0559    4.1112    0.0000 C   0  0
   -5.8955    2.8682    0.0000 N   0  0
   -5.7130    5.4596    0.0000 O   0  0
   -1.9845    3.7563    0.0000 C   0  0  2  0  0  0
   -2.4139    5.1932    0.0000 C   0  0
   -3.8740    5.5405    0.0000 C   0  0
   -4.3042    6.9784    0.0000 C   0  0
   -3.2742    8.0689    0.0000 N   0  0
   -5.7634    7.3255    0.0000 O   0  0
    3.3488    3.8981    0.0000 C   0  0  1  0  0  0
    2.2527    4.9220    0.0000 C   0  0
    4.7848    4.2876    0.0000 C   0  0
    5.1918    5.7322    0.0000 C   0  0
    4.1445    6.8060    0.0000 N   0  0
    6.6453    6.1027    0.0000 O   0  0
    4.3056    2.7464    0.0000 C   0  0  2  0  0  0
    5.7996    2.8594    0.0000 C   0  0
    6.4505    4.2118    0.0000 C   0  0
    7.9470    4.3252    0.0000 C   0  0
    8.7927    3.0862    0.0000 N   0  0
    8.5976    5.6768    0.0000 O   0  0
    4.2347   -1.9136    0.0000 C   0  0
    5.0463   -0.6521    0.0000 C   0  0
    4.8800   -3.2677    0.0000 C   0  0
    3.2779   -3.0830    0.0000 C   0  0  2  0  0  0
    3.6515   -4.5336    0.0000 C   0  0
    5.0971   -4.9371    0.0000 C   0  0
    5.4715   -6.3905    0.0000 C   0  0
    4.4002   -7.4404    0.0000 N   0  0
    6.9162   -6.7937    0.0000 O   0  0
   -9.7254   -7.8561    0.0000 O   0  0
  -10.2944   -9.2448    0.0000 P   0  0
   -8.8081   -9.0431    0.0000 O   0  5
   -9.3763  -10.4311    0.0000 O   0  0
  -11.7815   -9.4474    0.0000 O   0  0
  -12.3505  -10.8362    0.0000 C   0  0  1  0  0  0
  -13.7987  -11.1747    0.0000 C   0  0  1  0  0  0
  -14.9393  -10.2005    0.0000 O   0  0
  -13.9076  -12.6708    0.0000 C   0  0  2  0  0  0
  -12.5184  -13.2366    0.0000 O   0  0
  -11.5510  -12.0903    0.0000 C   0  0  2  0  0  0
  -10.0562  -12.1906    0.0000 C   0  0
   -9.3940  -13.5366    0.0000 O   0  0
  -15.1825  -13.4624    0.0000 N   0  0
  -16.5025  -12.7752    0.0000 C   0  0
  -17.5565  -13.8425    0.0000 N   0  0
  -16.8673  -15.1739    0.0000 C   0  0
  -17.3960  -16.5776    0.0000 C   0  0
  -16.4447  -17.7374    0.0000 C   0  0
  -16.9734  -19.1411    0.0000 C   0  0
  -14.9647  -17.4934    0.0000 C   0  0
  -14.0134  -18.6532    0.0000 C   0  0
  -14.4360  -16.0897    0.0000 C   0  0
  -15.3872  -14.9299    0.0000 C   0  0
   11.2938   -0.1934    0.0000 Co  0  2
   12.5931    0.5561    0.0000 C   0  0
   13.8923    1.3057    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  6
 17 18  1  0
 18  9  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 16  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 34 40  1  0
 40 30  1  0
 40 41  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 27 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 46 52  1  0
 52 25  1  0
 52 53  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 23 58  1  0
 58 59  1  0
 58 60  1  0
 58 61  1  0
 61 21  1  0
 61 62  1  6
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  2  0
  2 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 68 71  1  0
 72 71  1  6
 72 73  1  0
 73 74  1  6
 73 75  1  0
 75 76  1  0
 76 77  1  0
 77 72  1  0
 77 78  1  1
 78 79  1  0
 75 80  1  6
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  1  0
 85 87  2  0
 87 88  1  0
 87 89  1  0
 89 90  2  0
 90 80  1  0
 90 83  1  0
 91 92  1  0
 92 93  3  0
M  CHG  3  17  -1  69  -1  91   2
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23040

> <plate>
PLATE 006

> <well>
H3

> <supplier_cmpd_name>
Methylcobalamin

> <ctcr_id>
6807

> <supplier_cmpd_id>
T3136

> <smiles>
C[C@H](CNC(=O)CC[C@]\1(C)[C@@H](CC(N)=O)[C@H]2[N-]C1=C(/C)C3=NC(=C\C4=NC(=C(/C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)/[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)/C(C)(C)[C@@H]3CCC(N)=O)O[P]([O-])(=O)O[C@
H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78.[Co++]C#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"vitamin B12",cobalamin,cyanocobalamin,"vitamin B-12",68-19-9,68199,s1902,CCG-270676,CCG270676,AS-13159,AS13159,AB01568252_01,AB0156825201,AB01568252-01,"AB01568252 01",T3136,S1902,Prestw-433,Methylc
obalamin,"Vitamin B12",Cyanocobalamin}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{46853873}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
   -2.5925   -6.0081    0.0000 N   0  0
   -2.5879   -7.5081    0.0000 C   0  0
   -3.8940   -5.2624    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -5.7538    1.3554    0.0000 C   0  0
   -7.2496    1.4682    0.0000 C   0  0
   -8.0952    0.2293    0.0000 C   0  0
   -7.4450   -1.1225    0.0000 C   0  0
   -5.9493   -1.2353    0.0000 C   0  0
   -5.2987   -2.5869    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23041

> <plate>
PLATE 006

> <well>
H4

> <supplier_cmpd_name>
GKT137831

> <ctcr_id>
11724

> <supplier_cmpd_id>
T6099

> <smiles>
Cn1c(=O)cc2c(c1c1cc(ccc1)N(C)C)c(=O)n([nH]2)c1ccccc1Cl

> <pd_targets>
{NOX1,NOX4,CYBB,NOX5}

> <pathway_gtopdb>
{Enzyme,Transporter,Isomerase,"Transmembrane 1-electron transfer carriers"}

> <pathway_chembl>
{Enzymes,"NADPH oxidases"}

> <pathway_reactome>
{Disease,"Immune System","Cellular responses to external stimuli","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Adaptive Immune System","Cell
ular responses to stress","Leishmania infection","FLT3 signaling in disease","Class I MHC mediated antigen processing & presentation","Detoxification of Reactive Oxygen Species","Killing mechanisms","
Signaling by FLT3 ITD and TKD mutants","Antigen processing-Cross presentation","WNT5:FZD7-mediated leishmania damping","STAT5 activation downstream of FLT3 ITD mutants","Cross-presentation of particul
ate exogenous antigens (phagosomes)"}

> <broad_targets>
{NOX1,NOX4}

> <broad_moa>
{"NADPH oxidase inhibitor"}

> <synonyms>
{1218942-37-0,1218942370,GKT137831,Setanaxib,GKT-137831,GKT-831,GKT831,UNII-45II35329V,UNII45II35329V,45II35329V,"GKT 137831",GTPL9932,SCHEMBL1302603,CHEMBL4303187,AOB5773,DTXSID30153432,EX-A577,EXA57
7,BCP14159,MFCD27923122,s7171,ZINC95670835,AKOS022176138,CCG-268595,CCG268595,CS-3290,CS3290,SB1,T6099}

> <pdid>
PD012991

> <targets>
{NOX1,NOX4,Ferroptosis,NADPH Oxidase}

> <classes>
{Immunology/Inflammation,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{58496428}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
   14.0920   -1.1227    0.0000 H   0  3
   11.5920   -1.1227    0.0000 Cl  0  5
    9.0912    0.7685    0.0000 C   0  0
    7.7907    1.5158    0.0000 O   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1973   -2.9959    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0042   -5.9990    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 O   0  0
    3.8794    3.7535    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 10  1  0
 23 14  1  0
  8 24  1  0
 24 25  2  0
 25  5  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23042

> <plate>
PLATE 006

> <well>
H5

> <supplier_cmpd_name>
Tetrahydropapaverine hydrochloride

> <ctcr_id>
6835

> <supplier_cmpd_id>
T6004

> <smiles>
[H+].[Cl-].COc1ccc(CC2NCCc3cc(OC)c(OC)cc23)cc1OC

> <pd_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3}

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

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"EINECS 229-213-9","EINECS 2292139","NSC 118072","Papaverine, 1,2,3,4-tetrahydro-, hydrochloride","Papaverine, 1,2,3,4tetrahydro, hydrochloride","Tetrahrdropapaverine Hydrochloride","1,2,3,4-Tetrahyd
ro-6,7-dimethoxy-1-veratryl-isoquinoline hydrochloride","1,2,3,4Tetrahydro6,7dimethoxy1veratrylisoquinoline hydrochloride",ISOQUINOLINE,1,2,3,4-TETRAHYDRO-6,4TETRAHYDRO6,7,T6004,S2367,"Tetrahydropapav
erine hydrochloride","Tetrahydropapaverine HCl"}

> <pdid>
PD062086

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{22944,16667431}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 44 45  0  0  0  0            999 V2000
   16.8963    0.7772    0.0000 C   0  0
   16.8989   -0.7228    0.0000 C   0  0
   15.6002   -1.4751    0.0000 C   0  0
   14.2989   -0.7273    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   10.4029   -2.9841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3164   -2.2191    0.0000 C   0  0
   -1.3163   -2.2193    0.0000 C   0  0
   18.2002   -1.4705    0.0000 C   0  0
   19.4989   -0.7183    0.0000 C   0  0
   20.8002   -1.4660    0.0000 C   0  0
   22.0989   -0.7138    0.0000 C   0  0
   22.0962    0.7862    0.0000 C   0  0
   23.4002   -1.4615    0.0000 C   0  0
   24.6988   -0.7092    0.0000 C   0  0
   26.0001   -1.4570    0.0000 C   0  0
   26.0002   -2.9570    0.0000 C   0  0
   24.7012   -3.7071    0.0000 C   0  0
   27.2993   -3.7070    0.0000 C   0  0
   27.2993   -5.2070    0.0000 O   0  0
   28.5983   -2.9569    0.0000 C   0  0
   29.8974   -3.7069    0.0000 O   0  0
   28.5983   -1.4569    0.0000 C   0  0
   27.2992   -0.7070    0.0000 C   0  0
   25.9828    0.0121    0.0000 C   0  0
   28.6155    0.0123    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 16  1  0
 24 25  1  0
 24 26  1  0
  2 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 34  1  0
 42 43  1  0
 42 44  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23043

> <plate>
PLATE 006

> <well>
H6

> <supplier_cmpd_name>
Astaxanthin

> <ctcr_id>
6674

> <supplier_cmpd_id>
T3138

> <smiles>
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C

> <pd_targets>
{MAPT,PMP22,GMNN,LMNA,FTL,NFO,APEX1}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Other nuclear protein",Enzyme,Protease,Hydrolase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System","Developmental Biology","Cell Cycle","Vesicle-mediated transport","DNA Repair","Transmission across Chemical Synapses","Nervous system development",Mitotic,"Membrane Trafficking","B
ase Excision Repair","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","M Phase"
,"trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Activation of NMDA receptors and postsynaptic events","G1/S Transition","Mitotic Metaphase and Anaphase","Golgi Associat
ed Vesicle Biogenesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Post NMDA receptor activation events","Activation of the pre-replicative complex","Mitotic Anapha
se","PCNA-Dependent Long Patch Base Excision Repair","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{NSC635689,7542-45-2,7542452,"beta,beta-Carotene-4,4'-dione, 3,3'-dihydroxy-, (3S,3'S)-","beta,betaCarotene4,4'dione, 3,3'dihydroxy, (3S,3'S)",SMR000857136,Spectrum5_000658,Spectrum5000658,Spectrum5-0
00658,"Spectrum5 000658",SCHEMBL20046,BSPBio_002736,BSPBio002736,BSPBio-002736,"BSPBio 002736",MLS001332555,MLS001332556,MLS002153390,SPECTRUM1502235,CHEMBL1358053,SCHEMBL12390065,CCG-214054,CCG214054
,NSC-635689,T3138,1502235,Astaxanthin,ASTAXANTHIN}

> <pdid>
PD001346

> <targets>
{PPAR,Reactive Oxygen Species}

> <classes>
{Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5368397}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4947    0.7442    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
    0.0134   -5.9950    0.0000 F   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1939   -3.0126    0.0000 C   0  0
   -6.4955   -2.2672    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  7  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  3  0
 14 25  1  0
 25  2  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23044

> <plate>
PLATE 006

> <well>
H7

> <supplier_cmpd_name>
Trelagliptin

> <ctcr_id>
7945

> <supplier_cmpd_id>
T6237

> <smiles>
CN1C(=O)C=C(N2CCCC(N)C2)N(Cc3cc(F)ccc3C#N)C1=O

> <pd_targets>
{DPP4}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{SCHEMBL175727,SYR472,CHEMBL4303381,HMS3653H11,BCP10450,NCGC00389507-02,NCGC0038950702,AK198919,DA-41072,DA41072,FT-0700380,FT0700380,SW220106-1,SW2201061,T6237,S7513,Trelagliptin}

> <pdid>
PD012587

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11360300}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  9 16  1  0
 16 17  2  0
 17  6  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23045

> <plate>
PLATE 006

> <well>
H8

> <supplier_cmpd_name>
Ozagrel

> <ctcr_id>
7205

> <supplier_cmpd_id>
T6236

> <smiles>
OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1

> <pd_targets>
{CFTR,TBXAS1,CYP1A2,CYP2D6,CYP3A4,CYP2C19,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Other ion channel","Cytochrome P450",Reader,Transferase,"Chloride channel","Cytochrome P450 family 5","Cytochrome P450 family 1","Cytochrome P450 family 2
","Cytochrome P450 family 3",Bromodomain,"Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 family 5A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2C","Cytochrome P450 5A1","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Other ion channels","Cytochrome P450","Chloride channels",CYP5,"CYP7 and CYP8 families","CYP1 family","CYP2 family: drug metabolising subset","CYP3 family",CFTR}

> <pathway_reactome>
{Autophagy,Metabolism,Macroautophagy,"Biological oxidations","Metabolism of lipids","Selective autophagy","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)",Aggrephagy,"Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",Eicosanoids,Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dea
lkylated by CYP1A2","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{TBXAS1}

> <broad_moa>
{"thromboxane synthase inhibitor"}

> <synonyms>
{82571-53-7,82571537,"Ozagrel (INN)",OKY-046,OKY046,"(E)-3-(4-(imidazol-1-ylmethyl)phenyl)prop-2-enoic acid","(E)3(4(imidazol1ylmethyl)phenyl)prop2enoic acid","Ozagrel free acid",UNII-L256JB984D,UNIIL
256JB984D,"(E)-3-(4-((1H-IMIDAZOL-1-YL)METHYL)PHENYL)ACRYLIC ACID","(E)3(4((1HIMIDAZOL1YL)METHYL)PHENYL)ACRYLIC ACID",KCT-0809,KCT0809,CHEMBL11662,L256JB984D,"82571-53-7 (free ba","82571537 (free ba",
S2496,Ozagrel}

> <pdid>
PD000221

> <targets>
{"Factor Xa"}

> <classes>
{}

> <pubchem_cids>
{5282440}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  2  0  0  0
   -5.2142    4.4679    0.0000 C   0  0
   -2.9179    4.8603    0.0000 C   0  0
   -3.4311    6.2698    0.0000 O   0  0
   -1.4406    4.6005    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20  6  1  0
 20 21  1  6
 21 22  1  0
 22  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23046

> <plate>
PLATE 006

> <well>
H9

> <supplier_cmpd_name>
Abietic Acid

> <ctcr_id>
6551

> <supplier_cmpd_id>
T3090

> <smiles>
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1

> <pd_targets>
{LMNA,PDK1,PDK2,PDK3,PDK4,SLCO1B1,SLCO1B3}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","Atypical protein kinase group","SLC21/SLCO family of organic ani
on transporting polypeptides","Atypical protein kinase PDHK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Metabolism of lipids","M Phase","Metabolism of steroids","Mitotic Metaphase and Anaphase","Bile acid and bile salt metabolism","Mitotic Anaphase","Recycling of bile a
cids and salts","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ABIETIC ACID",514-10-3,514103,"Sylvic acid",Abietate,"l-Abietic acid","lAbietic acid","Rosin Acid","7,13-Abietadien-18-oic acid","7,13Abietadien18oic acid","Kyselina abietova",MFCD03423567,"13-Isopr
opylpodocarpa-7,13-dien-15-oic acid","13Isopropylpodocarpa7,13dien15oic acid",UNII-V3DHX33184,UNIIV3DHX33184,"NSC 25149","Abieta-7,13-dien-18-oic acid","Abieta7,13dien18oic acid",C,T3090,NSC25149,"Abi
etic Acid"}

> <pdid>
PD001351

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10569}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 F   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  8 20  1  0
 20 21  2  0
 21  5  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23047

> <plate>
PLATE 006

> <well>
H10

> <supplier_cmpd_name>
U-104

> <ctcr_id>
2518

> <supplier_cmpd_id>
T2017

> <smiles>
N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1

> <pd_targets>
{CA1,CA9,CA12,CA7,CA2,MTCA1,CA4}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

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

> <broad_targets>
{CA1,CA12,CA2,CA9}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{10,178606-66-1,178606661,U-104,U104,4-(3-(4-fluorophenyl)ureido)benzenesulfonamide,4(3(4fluorophenyl)ureido)benzenesulfonamide,1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)urea,1(4fluorophenyl)3(4sulfamoy
lphenyl)urea,SLC-0111,SLC0111,mst-104,mst104,4-(((4-Fluorophenyl)carbamoyl)amino)benzenesulfonamide,4(((4Fluorophenyl)carbamoyl)amino)benzenesulfonamide,NSC213841,CHEMBL1615281,"Carbonic Anhydrase IX/
XII Inhibitor II(U-1","Carbonic Anhydrase IX/XII Inhibitor II(U1",T2017,S2866}

> <pdid>
PD010539

> <targets>
{"Carbonic Anhydrase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{310360}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 O   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -7.7934   -1.5031    0.0000 C   0  0
   -7.7912   -3.0040    0.0000 C   0  0
   -9.0894   -3.7571    0.0000 C   0  0
   -9.0873   -5.2571    0.0000 C   0  0
  -10.3898   -3.0093    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
 21  9  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24  7  1  0
 24 25  2  0
 25  3  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23048

> <plate>
PLATE 006

> <well>
H11

> <supplier_cmpd_name>
Mangostin

> <ctcr_id>
4016

> <supplier_cmpd_id>
T1717

> <smiles>
COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C

> <pd_targets>
{SMPD1,ALOX12,HSD17B10,MAPT,RORC,IDH1,NANH,KMT2A,MEN1,CYP3A4,GAA,MGAM,MGAM2,SI,MARK4,CYP19A1,RELA,PTPN1,ALOX15,USP2,CYP2C9,ALDH1A1,TP53,CYP2D6,FASN,KDM4E,CYP2C19,LEF,HPGD,CGAS,NUDT1,PDE4D}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Transcription factor","Epigenetic regulator",Hydrolase,Oxidoreductase,"Nuclear receptor",Reader,Protease,"Cytochrome P450",Kinase,Phosphatase,Transferase,Eraser,Phos
phodiesterase,"Nuclear hormone receptor subfamily 1",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 19","Protein Phosphatase","Cytochrome P450 fami
ly 2","Lysine demethylase","Metallo protease","Phosphodiesterase 4","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Cytochrome P450 family 3A","CAMK protein kinase group","
Cytochrome P450 family 19A","Tyrosine protein phosphatase","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Jumonji domain-containing","Metallo protease MAE clan","Phosphodiesterase 4D","Nucle
ar hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Cytochrome P450 3A4","CAMK protein kinase CAMK1 family","Cytochrome P450 19A1","Cysteine protease C19 family","Cytochr
ome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19","Metallo protease M34 family","CAMK protein kinase MARK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ceramide turnover","Eicosanoid turnover","Nuclear hormone receptors","1.1.1.42 Isocitrate dehydrogenases","Cytochrome P450","Kinases (EC 2.7.x.x)",Phosphatases,"Peptidases and prot
einases","2.3.1.-  Acyltransferases","Chromatin modifying enzymes","Cyclic nucleotide turnover/signalling","Sphingomyelin phosphodiesterase",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP3 fam
ily","CAMK: Calcium/calmodulin-dependent protein kinases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Protein tyrosine phosphatases non-receptor type (PTPN)","CA: Cysteine (C) Peptidases","CYP2 fami
ly: drug metabolising subset","1.14.11.- Histone demethylases","Prostaglandin synthases","Cyclic GMP-AMP synthase",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CAMK-like (CAMKL) family","C19: 
Ubiquitin-specific protease","MARK subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Organelle biogenesis and maintenance","Immune System","Cell Cycle",Disease,"Signal Transduction","Metabolism of lipids","Metabolism of 
amino acids and derivatives","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of vitamins and cofactors","Cilium Assembly","Biological oxidations","Innate Immune S
ystem","Cell Cycle Checkpoints","Infectious disease","Metabolism of nucleotides","Signaling by GPCR","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-cha
in amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Metabolism of cofactors","Anchoring of the basal body to the plasma membran
e","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Metabolism of steroids","Uptake and actions of bacterial toxins","Cytosolic sensors of pathog
en-associated DNA","Nucleobase catabolism","GPCR downstream signalling","Glycosphingolipid metabolism","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transc
riptional regulation by RUNX3","NADPH regeneration","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation 
by MECP2","Transcriptional Regulation by TP53","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Uptake and function of anthrax 
toxins","STING mediated induction of host immune responses","Purine catabolism","G alpha (i) signalling events","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","RUNX3 Regulates Im
mune Response and Cell Migration","Biosynthesis of maresins","Endogenous sterols","MyD88 cascade initiated on plasma membrane","MECP2 regulates neuronal receptors and channels","Regulation of TP53 Act
ivity",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Activation of gene expression by SREBF (SREBP)","Biosynthesis of D-series resolvins","Phosphate bond hydrolysis by NUDT proteins","Opioid Sig
nalling","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex"
,"Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","CYP2E1 reactions","Stabilization of p53","DARPP-32 events","Regulation of TP53 Degradation",
"Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{alpha-Mangostin,alphaMangostin,Mangostin,6147-11-1,6147111,"1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one","1,3,6Trihydroxy7methoxy2,8bis(3methylbut2en1yl)9Hxanthen9one",
Mangostine,"Alpha-Mangostin, 95","AlphaMangostin, 95",NSC27593,NSC30552,NSC-30552,UNII-U6RIV93RU1,UNIIU6RIV93RU1,U6RIV93RU1,CHEMBL323197,CHEBI:67547,1,3,6-trihydroxy,6trihydroxy,T1717,1504015,"NSC 305
52",alpha-MANGOSTIN,MANGOSTIN}

> <pdid>
PD000768

> <targets>
{Apoptosis,Bacterial,Fungal,Reactive Oxygen Species,Virus Protease}

> <classes>
{Anti-infection,Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5281650}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    5.2011   -1.5115    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    6.4926   -3.7656    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8891   -6.7578    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23049

> <plate>
PLATE 007

> <well>
A2

> <supplier_cmpd_name>
Teriflunomide

> <ctcr_id>
4719

> <supplier_cmpd_id>
T3044

> <smiles>
CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide,2cyano3hydroxyN(4(trifluoromethyl)phenyl)but2enamide,"2 cyano 3 hydroxy N (4 (trifluoromethyl)phenyl)but 2 enamide",1185240-22-5,118524022
5,"1185240 22 5","Teriflunomide-E Isomer","TeriflunomideE Isomer",T3044,S4169,Teriflunomide}

> <pdid>
PD010419

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{54677977}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    5.1919    1.5058    0.0000 Cl  0  0
    6.4933    0.7599    0.0000 C   0  0
    6.4883    2.2599    0.0000 Cl  0  0
    7.7897    1.5144    0.0000 Cl  0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   14.2993   -0.7296    0.0000 C   0  0
   15.5984   -1.4796    0.0000 C   0  0
   15.5984   -2.9796    0.0000 C   0  0
   14.2994   -3.7296    0.0000 C   0  0
   13.0004   -2.9797    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 S   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23050

> <plate>
PLATE 007

> <well>
A3

> <supplier_cmpd_name>
Salubrinal

> <ctcr_id>
1887

> <supplier_cmpd_id>
T3045

> <smiles>
ClC(Cl)(Cl)C(NC(=O)C=Cc1ccccc1)NC(=S)Nc2cccc3cccnc23

> <pd_targets>
{MAPT,HPGD,KMT2A,MEN1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator",Reader,Protease,Bromodomain,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Metabolism of lipids","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving
 mediators (SPMs)","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Activation of 
AMPK downstream of NMDARs"}

> <broad_targets>
{EIF2S1}

> <broad_moa>
{"eukaryotic translation initiation factor inhibitor"}

> <synonyms>
{CBDivE_007039,CBDivE007039,CBDivE-007039,"CBDivE 007039",HMS3268P04,HMS3651H12,AKOS026750638,MCULE-8609977550,MCULE8609977550,AK468720,Q27163670,T3045,S2923,Salubrinal}

> <pdid>
PD010513

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2830510}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  5  1  0
 16 12  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23051

> <plate>
PLATE 007

> <well>
A4

> <supplier_cmpd_name>
IBMX

> <ctcr_id>
5977

> <supplier_cmpd_id>
T1713

> <smiles>
CC(C)CN1C(=O)N(C)C(=O)c2[nH]cnc12

> <pd_targets>
{TSHR,ADORA1,ADORA2A,ADORA2B,PDE1A,PDE1B,PDE1C,ADORA3,MAPK1,PDE2A,PDE7A,PDE7B,CYP3A4,PDE3A,SCN1A,SCN2A,SCN3A,PDE4B,PDE5A,PDE4D,PDE3B,PDE4A,PDE4C,CYP1A2,PDE6C}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor",Phosphodiesterase,Kinase,"Cytochrome P450","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Small molecul
e receptor (family A GPCR)","Phosphodiesterase 1","Protein Kinase","Phosphodiesterase 2","Phosphodiesterase 7","Cytochrome P450 family 3","Phosphodiesterase 3","Voltage-gated sodium channel","Phosphod
iesterase 4","Phosphodiesterase 5","Cytochrome P450 family 1","Glycohormone receptor","Nucleotide-like receptor (family A GPCR)","Phosphodiesterase 1A","CMGC protein kinase group","Phosphodiesterase 2
A","Phosphodiesterase 7A","Cytochrome P450 family 3A","Phosphodiesterase 3A","Phosphodiesterase 4B","Phosphodiesterase 5A","Phosphodiesterase 4D","Cytochrome P450 family 1A","Phosphodiesterase 3B","Ad
enosine receptor","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cyclic nucleotide turnover/signalling","Cytochrome P450","Glycoprotein hormone receptors","Adenosine receptors","CMGC: Containi
ng CDK",MAPK,GSK3,"CLK families",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CYP3 family","CYP1 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System",Hemostasis,Metabolism,"Infectious disease","Signaling by GPCR","Innate Immune System","Platelet homeostasis","Metabolism of lipids","Biological oxidation
s","Signaling by Receptor Tyrosine Kinases","Leishmania infection","GPCR ligand binding","Toll-like Receptor Cascades","Nitric oxide stimulates guanylate cyclase","Biosynthesis of specialized proresol
ving mediators (SPMs)","GPCR downstream signalling","Phase I - Functionalization of compounds","Signaling by Insulin receptor","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like rece
ptors)","Toll Like Receptor 5 (TLR5) Cascade","cGMP effects","Biosynthesis of DHA-derived SPMs","G alpha (s) signalling events","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate
 type","Insulin receptor signalling cascade","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","MyD88 cascade initiated on plasma membrane",
"Biosynthesis of maresins","Opioid Signalling",Xenobiotics,"IRS-mediated signalling","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","MAP kinase activation","Biosynt
hesis of maresin-like SPMs","DARPP-32 events","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","PI3K Cascade","MAPK targets/ Nuclear events mediated by MAP kinases","PKB-mediated eve
nts","ERK/MAPK targets","PDE3B signalling","ERKs are inactivated"}

> <broad_targets>
{ADORA1,PDE2A,PDE3B,PDE4D,PDE5A,PDE6G,PDE7A,PDE8A,PDE9A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{3-Isobutyl-1-methylxanthine,3Isobutyl1methylxanthine,28822-58-4,28822584,isobutylmethylxanthine,1-METHYL-3-ISOBUTYLXANTHINE,1METHYL3ISOBUTYLXANTHINE,Methylisobutylxanthine,"3-isobutyl-1-methylxanthin
e (ibmx)","3isobutyl1methylxanthine (ibmx)","3-Isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione","3Isobutyl1methyl1Hpurine2,6(3H,7H)dione",1H-Purine-2,1HPurine2,6-dione,6dione,3,7-di,7di,T1713,1505298,230
0204,"3-ISOBUTYL-1-METHYLXANTHINE (IBMX)",ISOBUTYLMETHYLXANTHINE,IBMX}

> <pdid>
PD000069

> <targets>
{}

> <classes>
{"phosphodiesterase inhibitor"}

> <pubchem_cids>
{3758}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 O   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23052

> <plate>
PLATE 007

> <well>
A5

> <supplier_cmpd_name>
Moclobemide

> <ctcr_id>
4211

> <supplier_cmpd_id>
T0084

> <smiles>
Clc1ccc(cc1)C(=O)NCCN2CCOCC2

> <pd_targets>
{MAOA,MAOB,KCNH2,HTR1A,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Oxidoreductase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Potassium channels","Small molecule receptor (family A GPCR)","Voltage-gated
 potassium channel","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Catecholamine turnover","Voltage-gated ion channels","G protein-coupled receptors","Potassium channels","5-Hydroxytryptamine receptors","Voltage-gated potassium chan
nels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Signal Transduction","Biological oxidations","Cardiac conduction","Signaling by GPCR","Phase I - Functionalization of compounds","Phase 3 - rapid repolarisation","GPC
R ligand binding","Amine Oxidase reactions","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Amine ligand-binding 
receptors","Serotonin receptors"}

> <broad_targets>
{MAOA,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{moclobemide,71320-77-9,71320779,Aurorix,Moclobemid,Manerix,Moclamine,Moclaime,Moclobemidum,Moclamide,Moclobemida,4-chloro-N-(2-morpholinoethyl)benzamide,4chloroN(2morpholinoethyl)benzamide,"Moclobemi
dum (INN-Latin)","Moclobemidum (INNLatin)","Moclobemida (INN-Spanish)","Moclobemida (INNSpanish)",p-Chloro-N-(2-morpholinoethyl)benzamide,pChloroN(2morpholinoethyl)benzamide,Mo,T0084,SAM001246614,Pres
tw-353,Moclobemide,CPD000012114}

> <pdid>
PD003171

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4235}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    2.6044   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    1.2990   -2.2500    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0  1  0  0  0
    5.2007    1.4910    0.0000 C   0  0  1  0  0  0
    6.4972    0.7365    0.0000 C   0  0  2  0  0  0
    6.4920   -0.7635    0.0000 C   0  0  1  0  0  0
    5.1904   -1.5090    0.0000 C   0  0  2  0  0  0
    3.8939   -0.7546    0.0000 O   0  0
    5.1883   -3.0099    0.0000 C   0  0
    6.4858   -3.7625    0.0000 O   0  0
    7.7884   -1.5180    0.0000 O   0  0
    7.7988    1.4820    0.0000 O   0  0
    5.2059    2.9909    0.0000 O   0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
  8 14  1  1
  4 15  1  6
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 20 22  1  1
 22 23  1  0
 19 24  1  6
 18 25  1  1
 17 26  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23053

> <plate>
PLATE 007

> <well>
A6

> <supplier_cmpd_name>
Swertiamarin

> <ctcr_id>
11174

> <supplier_cmpd_id>
T2756

> <smiles>
C=C[C@H]1[C@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T2756,Swertiamarin}

> <pdid>
PD056204

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399059}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    6.3501   -2.2517    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4165   -3.9867    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0184    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7978   -5.7203    0.0000 C   0  0
    4.0497   -4.4250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23054

> <plate>
PLATE 007

> <well>
A7

> <supplier_cmpd_name>
Ibudilast

> <ctcr_id>
2237

> <supplier_cmpd_id>
T2137

> <smiles>
CC(C)C(=O)c1c2ccccn2nc1C(C)C

> <pd_targets>
{PDE4B,PDE4C,TSHR,BLM,RORC,CYP2D6,CYP1A2,CYP2C19,PDE4A,CYP3A4,PDE4D,NPSR1,KMT2A,MEN1,ALDH1A1,PDE3A,PDE5A,PDE10A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Epigenetic regulator",Phosphodiesterase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450",Reader,Oxidoreductase,"Phosphodie
sterase 4","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3",Bromodomain,"Phosphodiesterase 3",
"Phosphodiesterase 5","Phosphodiesterase 10","Phosphodiesterase 4B","Phosphodiesterase 4C","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2D","Cytochrom
e P450 family 1A","Cytochrome P450 family 2C","Phosphodiesterase 4A","Cytochrome P450 family 3A","Phosphodiesterase 4D","Short peptide receptor (family A GPCR)","Phosphodiesterase 3A","Phosphodiestera
se 5A","Phosphodiesterase 10A","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 3A4","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cyclic nucleotide turnover/signalling","G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Glycoprotein
 hormone receptors","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","Neuropeptide S receptor"}

> <pathway_reactome>
{"Signal Transduction",Disease,"DNA Repair","Gene expression (Transcription)",Metabolism,Hemostasis,"Signaling by GPCR","Infectious disease","DNA Double-Strand Break Repair","RNA Polymerase II Transcr
iption","Biological oxidations","Metabolism of lipids","Platelet homeostasis","GPCR downstream signalling","Leishmania infection","Homology Directed Repair","Generic Transcription Pathway","Phase I - 
Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Nitric oxide stimulates guanylate cyclase","G alpha (i) signalling events","Leishmania parasite growth and 
survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derive
d SPMs","Ethanol oxidation","G alpha (s) signalling events","cGMP effects","Opioid Signalling","Anti-inflammatory response favouring Leishmania parasite infection","HDR through Homologous Recombinatio
n (HRR)","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Biosynthesis of maresins","DARPP-32 events","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing
 and Strand Exchange","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and strand 
exchange"}

> <broad_targets>
{IL1B,IL6,PDE3A,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A}

> <broad_moa>
{"leukotriene receptor antagonist","phosphodiesterase inhibitor"}

> <synonyms>
{RESTW128,ibudilast,50847-11-5,50847115,Ketas,KC-404,KC404,Ibudilastum,"Ke Tas","Ibudilastum (Latin)","Ibudilast (INN:JAN)",MN-166,MN166,Eyevinal,AV-411,AV411,UNII-M0TTH61XC5,UNIIM0TTH61XC5,"Ketas (TN
)","3-Isobutyryl-2-isopropylpyrazolo(1,5-a)pyridine","3Isobutyryl2isopropylpyrazolo(1,5a)pyridine",2-methyl-1-(2-propan-2-ylpyrazolo(1,2methyl1(2propan2ylpyrazolo(1,5-a)p,5a)p,T2137,Prestw-1286,Ibudil
ast}

> <pdid>
PD002711

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3671}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
   12.9003   -0.7502    0.0000 Cl  0  0
    7.8029   -2.9887    0.0000 N   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.3996   -1.4837    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23055

> <plate>
PLATE 007

> <well>
A8

> <supplier_cmpd_name>
Benserazide hydrochloride

> <ctcr_id>
5953

> <supplier_cmpd_id>
T1517

> <smiles>
Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O

> <pd_targets>
{ESR2,UBE2I,ALPI,ALPG,CBS,SAE1,HK2,REP,MEX-5,TDP1,ALD,POLB,UBA2,FFP,AMPC,KDM4E,MAPT,PMP22,NPSR1,ALDH1A1,KMT2A,MEN1,LMNA,TGR,NS1,GAA,POS-1,MTOR,DDC}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Epigenetic regulator","Other cytosolic protein","Membrane receptor","Other nuclear protein","Nuclear receptor",Aminoacyltransferase,Phosphatase,T
ransferase,Hydrolase,Eraser,"Family A G protein-coupled receptor",Oxidoreductase,Reader,Kinase,Lyase,"Nuclear hormone receptor subfamily 3","Lysine demethylase","Peptide receptor (family A GPCR)",Brom
odomain,"Protein Kinase","Nuclear hormone receptor subfamily 3 group A","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Nuclear hormone receptor s
ubfamily 3 group A member 2","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Hydrogen sulphide synthesis","Anti-infective targets","Chromatin modifying enzymes","G protein-coupled receptors","3.2.1.- Glyco
sidases","Kinases (EC 2.7.x.x)","Carboxylases and decarboxylases","Steroid hormone receptors","Viral protein targets","1.14.11.- Histone demethylases","Neuropeptide S receptor",Atypical,Decarboxylases
,"3A. Estrogen receptors","Coronavirus (CoV) proteins","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Metabolism of proteins",Metabolism,Disease,"DNA Repair","Neuronal System","Developmental Biology","Gene expression (Transcription)","Intracellular signaling by sec
ond messengers",Mitotic,"Post-translational protein modification","Metabolism of amino acids and derivatives","Metabolism of lipids","Metabolism of carbohydrates","Infectious disease","DNA Double-Stra
nd Break Repair","Base Excision Repair","Transmission across Chemical Synapses","Nervous system development","Biological oxidations","Diseases of metabolism","RNA Polymerase II Transcription","PIP3 ac
tivates AKT signaling","M Phase","Post-translational modification: synthesis of GPI-anchored proteins","Selenoamino acid metabolism",SUMOylation,"Phospholipid metabolism","Glucose metabolism","SARS-Co
V Infections","Nonhomologous End-Joining (NHEJ)","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwan
n cell myelination","Leishmania infection","Phase I - Functionalization of compounds","Diseases of carbohydrate metabolism","Generic Transcription Pathway","Metabolism of amine-derived hormones","Nega
tive regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Processing and activation of SUMO","Glycerophospholipid biosynthesis",Gl
ycolysis,"SARS-CoV-2 Infection","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and su
rvival","Ethanol oxidation","Glycogen storage diseases","Transcriptional Regulation by TP53","Catecholamine biosynthesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic Anaphase","SUMO is c
onjugated to E1 (UBA2:SAE1)","Synthesis of PA","SARS-CoV-2 Genome Replication and Transcription","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Anti-inflammat
ory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-2 genome","
Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Postmitotic nuclear pore complex (NPC) reformation",
"Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{DDC}

> <broad_moa>
{"DOPA decarboxylase inhibitor"}

> <synonyms>
{SCHEMBL16516192,AKOS026750132,"BENSERAZIDE HYDROCHLORIDE",14919-77-8,14919778,"Benserazide HCl","2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide hydrochloride","2amino3hydroxyN'(2,3,4tr
ihydroxybenzyl)propanehydrazide hydrochloride","Benzerazide hydrochloride","Benserazide (hydrochloride)",2'-,2',T1517,S2453,1500137,Prestw-938,"Benserazide hydrochloride"}

> <pdid>
PD013354

> <targets>
{"Dopamine Receptor"}

> <classes>
{"decarboxylase inhibitor",Others}

> <pubchem_cids>
{657280,26964}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23056

> <plate>
PLATE 007

> <well>
A9

> <supplier_cmpd_name>
Amrinone

> <ctcr_id>
3457

> <supplier_cmpd_id>
T1265

> <smiles>
NC1=CC(=CNC1=O)c2ccncc2

> <pd_targets>
{KMT2A,MEN1,THRB,KDM4E,RORC,FFP,PLIN5,CYP2D6,CYP2C9,PDE3A,HTT,MAPT,CYP3A4,AMPC,PDE3B,TTK,PDE4A,PDE4B,PDE4C,PDE4D,RECQL,ALDH1A1,ALOX12,CASP1,AURKB,INCENP,HSD17B10,HIF1A,TGR,ALD,CYP2C19,HPGD,GLA,BLM,CYP
1A2,ALOX15,LMNA,TNF}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Unclassified protein","Other cytosolic protein","Other nuclear protein","Secreted protein",Reader,"Nuclear receptor",Eraser,Transferase,"Cytochro
me P450",Phosphodiesterase,Hydrolase,Kinase,Oxidoreductase,Protease,Bromodomain,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 2","Phosphodiesterase 3","Cytochrome
 P450 family 3","Protein Kinase","Phosphodiesterase 4","Cysteine protease","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1 group A","Jumonji domain-containing","Nuclear hormone recept
or subfamily 1 group F","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Phosphodiesterase 3A","Cytochrome P450 family 3A","Other protein kinase group","Phosphodiesterase 4A","Cysteine proteas
e CD clan","Phosphodiesterase 3B","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2D6","Cyt
ochrome P450 2C9","Cytochrome P450 3A4","Other protein kinase TTK family","Cysteine protease C14 family","Other protein kinase AUR family","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Cytochrome P450","Cyclic nucleotide turnover/signalling","Catalytic receptors","Eicosanoid turnover","Peptidases and prote
inases","1A. Thyroid hormone receptors","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"
,"CYP3 family","Receptor kinases",Lipoxygenases,"CD: Cysteine (C) Peptidases","Prostaglandin synthases","CYP1 family","Other protein kinases","C14: Caspase","TTK family"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)",Metabolism,"Signal Transduction","Neuronal System","Cellular responses to external stimuli","DNA Repair","Cell Cycle","Immune System","Post-
translational protein modification","RNA Polymerase II Transcription","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of amino ac
ids and derivatives","Cellular responses to stress","Signaling by Receptor Tyrosine Kinases","DNA Double-Strand Break Repair",Mitotic,"Cytokine Signaling in Immune system",SUMOylation,"Generic Transcr
iption Pathway","Phase I - Functionalization of compounds","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving medi
ators (SPMs)","Branched-chain amino acid catabolism","Cellular response to hypoxia","Signaling by Insulin receptor","Sphingolipid metabolism","Homology Directed Repair","M Phase","Signaling by Interle
ukins","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","G alpha (s) signalling events","Transcriptional Regulation by M
ECP2","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Oxygen-depe
ndent proline hydroxylation of Hypoxia-inducible Factor Alpha","Insulin receptor signalling cascade","Glycosphingolipid metabolism","HDR through Homologous Recombination (HRR) or Single Strand Anneali
ng (SSA)","Mitotic Metaphase and Anaphase","Interleukin-10 signaling","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Regulation of MECP2 exp
ression and activity","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Transcription of Cell Death Genes","IRS-mediated signalling","Bios
ynthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Biosyn
thesis of DPAn-3-derived maresins","TP53 Regulates Transcription of Caspase Activators and Caspases","PI3K Cascade","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated 
or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","PKB-mediated events","Presynaptic phase of homologous DNA pairing and strand e
xchange","Initiation of Nuclear Envelope (NE) Reformation","PDE3B signalling"}

> <broad_targets>
{PDE3A,PDE3B,PDE4B,TNF}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{"RESTW 80",Amrinone,inamrinone,60719-84-8,60719848,"60719 84 8",Inocor,Wincoram,Cordemcura,Cartonic,"5-Amino-(3,4'-bipyridin)-6(1H)-one","5Amino(3,4'bipyridin)6(1H)one","5 Amino (3,4' bipyridin) 6(1H
) one","Amrinonum (INN-Latin)","Amrinonum (INNLatin)","Amrinonum (INN Latin)","Amrinona (INN-Spanish)","Amrinona (INNSpanish)","Amrinona (INN Spanish)",3-Amino-5-(4-pyridinyl)-2(1H)-pyridinone,3Amino5
(4pyridinyl)2(1H)pyridinone,"3 Amino 5 (4 pyridinyl) 2(1H) pyridinone",3-amino-5-pyridin-4-yl-1H-pyridin-2-one,3amino5pyridin4yl1Hpyridin2one,"3 amino 5 pyridin 4 yl 1H pyridin 2 one","WIN 40680",T126
5,1503084,Prestw-800,AMRINONE}

> <pdid>
PD001084

> <targets>
{Phosphodiesterase (PDE)}

> <classes>
{cardiac stimulant,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3698}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
   -1.8114   -5.1333    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -3.6655   -3.3136    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 C   0  0
    2.2131   -4.7105    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  1
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  6
 19 21  1  0
 21  9  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24  5  1  0
 24  8  1  0
 24 25  1  6
  5 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23057

> <plate>
PLATE 007

> <well>
A10

> <supplier_cmpd_name>
Megestrol acetate

> <ctcr_id>
5247

> <supplier_cmpd_id>
T1284

> <smiles>
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O

> <pd_targets>
{POLB,AR,HIF1A,NPSR1,PGR,LMNA,NR3C1,ABCB11,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein",Transporter,Protease,"Nuclear receptor","Family A G protein-coupled receptor","Primary active transporter","Cytochrome P450",
"Cysteine protease","Nuclear hormone receptor subfamily 3","Peptide receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 2","Cysteine protease CA clan","Nuclear hormone receptor su
bfamily 3 group C","Short peptide receptor (family A GPCR)","ABCB subfamily","Cytochrome P450 family 2C","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group C member 4","Neurope
ptide receptor","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","ATP-binding cassette transporter family","Cytochrome P450","Steroid hormone receptors","Neuropeptide S recept
or","ABCB subfamily","CYP2 family: drug metabolising subset","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli",Disease,"Cell Cycle",Metabolism,"Metabolism of proteins","Base Excision Repair","RNA Polymerase II Transcriptio
n","Cellular responses to stress","Infectious disease",Mitotic,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","Resolution of Abasic Sites (AP sites)","Generic
 Transcription Pathway","Cellular response to hypoxia","Leishmania infection","M Phase","Metabolism of steroids","Phase I - Functionalization of compounds",SUMOylation,"Resolution of AP sites via the 
multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX2","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival
","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","PCNA-D
ependent Long Patch Base Excision Repair","RUNX2 regulates bone development","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","FOXO-mediated transcription of oxi
dative stress","metabolic and neuronal genes","Synthesis of bile acids and bile salts",Xenobiotics,"SUMOylation of intracellular receptors","RUNX2 regulates osteoblast differentiation","ADORA2B mediat
ed anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Initiation of Nuclear Envelope 
(NE) Reformation"}

> <broad_targets>
{NR3C1,PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{"MEGESTROL ACETATE",595-33-5,595335,Megace,"Megace ES",Magestin,Niagestin,"Megestryl acetate",Megeron,Megestat,Ovaban,Ovarid,Maygace,Pallace,"BDH 1298","SC 10363",Megestrol-17-acetate,Megestrol17acet
ate,NSC-71423,NSC71423,Volidan,SC10363,UNII-TJ2M0FR8ES,UNIITJ2M0FR8ES,17alpha-Hydroxy-6-methylpregn,17alphaHydroxy6methylpregn,T1284,71423,S1304,SAM001246722,Prestw-956,"NSC 71423","Megestrol acetate"
,"Megestrol Acetate",CPD000058691}

> <pdid>
PD001872

> <targets>
{"Androgen Receptor"}

> <classes>
{"synthetic progestin","Endocrinology & Hormones"}

> <pubchem_cids>
{11683}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 O   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4409    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    5.2095   -7.4959    0.0000 O   0  0
    3.9148   -9.7481    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  3  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23058

> <plate>
PLATE 007

> <well>
A11

> <supplier_cmpd_name>
Mycophenolic acid

> <ctcr_id>
799

> <supplier_cmpd_id>
T1335

> <smiles>
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)=O

> <pd_targets>
{ALDH1A1,HPGD,CYP1A2,UGT2B7,IMPDH2,IMPDH1,HSD17B10,SMN1,LSS,KDM4E,CYP3A4,LMNA,LEF}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein",Oxidoreductase,"Cytochrome P450",Transferase,Reader,Isomerase,Eraser,Protease,"Cytochrome P450 family 1","Methyl-lysine/arginine binding protein"
,"Lysine demethylase","Cytochrome P450 family 3","Metallo protease","Cytochrome P450 family 1A","Tudor domain","Jumonji domain-containing","Cytochrome P450 family 3A","Metallo protease MAE clan","Cyto
chrome P450 1A1","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Cytochrome P450","1.-.-.- Oxidoreductases","Lanosterol biosynthesis pathway","Chromatin modifying enzymes","Prostaglandin synthases","CYP1 family","1.14.11.- Histone de
methylases","CYP3 family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of RNA","Cell Cycle","Biological oxidations","Metabolism of lipids","Infectious disease","Metabolism of amino acids and derivatives","Metabolism of non-coding RNA",Mito
tic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Phase II - Conjugation of compounds","SARS-CoV Infections","Branched-chain amino acid catabo
lism","snRNP Assembly","Metabolism of steroids","M Phase","Uptake and actions of bacterial toxins","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type"
,Glucuronidation,"Potential therapeutics for SARS","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Biosynthesis of D
-series resolvins",Xenobiotics,"Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","Mitotic Anaphase","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosyn
thesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{IMPDH1,IMPDH2}

> <broad_moa>
{"dehydrogenase inhibitor","inositol monophosphatase inhibitor"}

> <synonyms>
{"mycophenolic acid",24280-93-1,24280931,Mycophenolate,Myfortic,Melbex,Mycophenolsaeure,Lilly-68618,Lilly68618,"Acido micofenolico","Micofenolico acido",NSC-129185,NSC129185,"Acide mycophenolique","Ac
idum mycophenolicum",483-60-3,483603,"CCRIS 5565","NSC 129185",UNII-HU9DX,UNIIHU9DX,T1335,1500674,"Mycophenolic acid","MYCOPHENOLIC ACID"}

> <pdid>
PD001641

> <targets>
{Antibiotic,Apoptosis,Bacterial,Endogenous Metabolite,Fungal}

> <classes>
{antineoplastic,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{446541}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    1.8382   -3.3930    0.0000 C   0  0
    0.6225   -2.5143    0.0000 C   0  0
   -0.7461   -3.1283    0.0000 C   0  0
    0.5206   -3.5091    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    2.2391   -0.8519    0.0000 O   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4927    2.6828    0.0000 O   0  0
   -1.9927    2.6681    0.0000 C   0  0
   -2.8862    3.8730    0.0000 O   0  0
   -2.4422    1.2371    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0  1  0  0  0
    0.5147    0.6584    0.0000 C   0  0
    1.1313    2.0258    0.0000 O   0  0
    1.3266   -0.6029    0.0000 O   0  0
    0.3854   -2.0725    0.0000 C   0  0
   -0.1886   -3.4583    0.0000 O   0  0
   -1.6840   -3.3406    0.0000 C   0  0
   -2.6582   -4.4812    0.0000 O   0  0
   -2.0342   -1.8821    0.0000 C   0  0
   -3.4297   -1.3322    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23  5  1  0
 23 13  1  0
 23 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23059

> <plate>
PLATE 007

> <well>
B2

> <supplier_cmpd_name>
Bilobalide

> <ctcr_id>
7825

> <supplier_cmpd_id>
T2808

> <smiles>
CC(C)(C)[C@@]1(O)CC2OC(=O)C[C@@]23C(=O)OC4OC(=O)C(O)C134

> <pd_targets>
{KMT2A,MEN1,THRB,ALOX15,HTR3A,GLRB,GLRA2,GLRA1,HTR3B}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Ion channel",Reader,"Nuclear receptor",Oxidoreductase,"Ligand-gated ion channel",Bromodomain,"Nuclear hormone receptor subfamily 1","Glycine rece
ptor","5HT3 receptor","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Nuclear hormone receptors","Eicosanoid turnover","Ligand-gated ion channels","1A. Thyroid hormone receptors",Lipoxygenases,"5-HT<sub>3</sub> receptors","Glycine rece
ptors"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Neuronal System","Post-translational protein modification","Metabolism of lipids","Transmission across Chemical Synapses",SUMOylation,"Biosynthesis of specialized
 proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DPA-derived SPMs","SUMOylation of intrace
llular receptors","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{GLRA1,GLRA2,GLRB,HTR3A,HTR3B}

> <broad_moa>
{"GABA receptor modulator"}

> <synonyms>
{W220275,SW220275-1,SW2202751,BRD-A35837007-001-01-2,BRDA35837007001012,S2276,Bilobalide}

> <pdid>
PD012307

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

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

> <pubchem_cids>
{129010088}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 56 57  0  0  0  0            999 V2000
    6.4956    5.2510    0.0000 C   0  0
    6.4951    3.7510    0.0000 O   0  0
    5.1956    3.0002    0.0000 C   0  0
    3.8965    3.7502    0.0000 O   0  0
    5.1951    1.4994    0.0000 N   0  0
    3.8956    0.7486    0.0000 C   0  0
    3.8951   -0.7523    0.0000 C   0  0
    5.1942   -1.5023    0.0000 O   0  0
    2.5956   -1.5031    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2934   -3.7508    0.0000 C   0  0
   -0.0049   -2.9977    0.0000 C   0  0
   -1.3070   -3.7424    0.0000 C   0  0
   -2.6029   -2.9870    0.0000 C   0  0
   -2.5967   -1.4870    0.0000 C   0  0
   -1.2946   -0.7424    0.0000 C   0  0
    0.0013   -1.4977    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2611    0.0000 C   0  0
    3.8826   -9.7611    0.0000 C   0  0
    2.5814  -10.5075    0.0000 C   0  0
    1.2845   -9.7538    0.0000 C   0  0
    1.2888   -8.2538    0.0000 C   0  0
    2.5899   -7.5075    0.0000 C   0  0
   -0.0173  -10.5005    0.0000 C   0  0
   -0.0240  -12.0005    0.0000 C   0  0
   -1.3263  -12.7448    0.0000 C   0  0
   -2.6220  -11.9891    0.0000 C   0  0
   -2.6154  -10.4891    0.0000 C   0  0
   -1.3131   -9.7448    0.0000 N   0  0
    6.4920   -5.2654    0.0000 N   0  0
    7.7894   -6.0199    0.0000 C   0  0
    7.7842   -7.5199    0.0000 O   0  0
    9.0920   -5.2745    0.0000 C   0  0
   10.3893   -6.0290    0.0000 N   0  0
   11.6919   -5.2835    0.0000 C   0  0
   11.6972   -3.7835    0.0000 O   0  0
   12.9893   -6.0380    0.0000 O   0  0
   14.2912   -5.2930    0.0000 C   0  0
    9.1003   -3.7737    0.0000 C   0  0
   10.4030   -3.0300    0.0000 C   0  0
    9.1079   -2.2737    0.0000 C   0  0
    7.8052   -3.0169    0.0000 C   0  0
    2.5974    1.5017    0.0000 C   0  0
    2.5995    3.0017    0.0000 C   0  0
    1.2995    2.2537    0.0000 C   0  0
    1.2970    0.7539    0.0000 C   0  0
   18.0919   -4.1317    0.0000 O   0  0
   18.0919   -5.6317    0.0000 S   0  0
   16.7926   -6.3812    0.0000 O   0  0
   19.3912   -6.3812    0.0000 O   0  0
   18.0919   -7.1317    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 21 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 38 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
  6 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 52 53  1  0
 53 54  2  0
 53 55  2  0
 53 56  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23060

> <plate>
PLATE 007

> <well>
B3

> <supplier_cmpd_name>
Atazanavir sulfate

> <ctcr_id>
10

> <supplier_cmpd_id>
T0100

> <smiles>
COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C.OS(=O)(=O)O

> <pd_targets>
{PROTEASE,"HIV-1 PROTEASE",UGT1A1,POL,SLCO2B1,SLCO1B3,SLCO1B1,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,Protease,Transferase,Hydrolase,"Electrochemical transporter","Primary active transporter","Cysteine protease","Aspartic protease","SLC superfamily of solute 
carriers","ATP-binding cassette","Cysteine protease PAC clan","Aspartic protease AA clan","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Cysteine protease C3A subfami
ly","Aspartic protease A2A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"UDP glucuronosyltransferases (UGT)","SLC superfamily of solute carriers","ATP-binding cassette transporter family","SLCO family of organic anion transporting polypeptides","ABCB
 subfamily"}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Diseases of metabolism","SLC-mediated transmembrane transport","Metabolism of lipids","Abacavir transport and metabolism","Metabolic disorders of bi
ological oxidation enzymes","Transport of vitamins",nucleosides,"and related molecules","Metabolism of steroids","Abacavir transmembrane transport","Defective UGT1A1 causes hyperbilirubinemia","Transp
ort of organic anions","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{"BMS-232632 sulfate","BMS232632 sulfate",HMS3654J10,AK-97253,AK97253,FT-0662312,FT0662312,T0100,S1457,"Atazanavir sulfate","Atazanavir Sulfate"}

> <pdid>
PD009825

> <targets>
{"HIV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{76034172}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6060   -2.9986    0.0000 C   0  0
    3.9075   -3.7444    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  6  1  0
 15 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23061

> <plate>
PLATE 007

> <well>
B4

> <supplier_cmpd_name>
Trapidil

> <ctcr_id>
3751

> <supplier_cmpd_id>
T0080

> <smiles>
CCN(CC)c1cc(C)nc2ncnn12

> <pd_targets>
{MAPK1,LMNA,CYP1A2,PDGFRB,PDE10A,PDE11A,PDE1A,PDE1B,PDE1C,PDE2A,PDE3A,PDE3B,PDE4A,PDE4B,PDE4C,PDE4D,PDE5A,PDE6A,PDE6B,PDE6C,PDE7A,PDE7B,PDE8A,PDE8B,PDE9A}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 1","CMGC protein kinase group","Cytochrome P450 family 1A","TK protein kinase group","CMGC protein kin
ase MAPK family","Cytochrome P450 1A1","Tyrosine protein kinase PDGFR family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Cytochrome P450","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP1 family","Receptor kinases","Mitogen-activated protein kinases (M
AP kinases)","TK: Tyrosine kinase","ERK subfamily","Receptor tyrosine kinases (RTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Metabolism,"Signal Transduction","Innate Immune System",Mitotic,"Biological oxidations","Intracellular signaling by second messengers","Toll-like Receptor Cascades","M Ph
ase","Phase I - Functionalization of compounds","PIP3 activates AKT signaling","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Ne
gative regulation of the PI3K/AKT network","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase",Xenobiotics,PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MAP kinase activation","Nuclear
 Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","
ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PDGFRA}

> <broad_moa>
{"PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{trapidil,15421-84-8,15421848,Rocornal,Trapymin,Avantrin,Trapymine,"N,N-diethyl-5-methyl-(1,2,4)triazolo(1,5-a)pyrimidin-7-amine","N,Ndiethyl5methyl(1,2,4)triazolo(1,5a)pyrimidin7amine","AR 12008",UNI
I-EYG5Y6355E,UNIIEYG5Y6355E,AR-12008,AR12008,"(1,2,4)Triazolo(1,5-a)pyrimidin-7-amine, N,N-diethyl-5-methyl-","(1,2,4)Triazolo(1,5a)pyrimidin7amine, N,Ndiethyl5methyl",7-Diethylamino-5-methyl-,7Diethy
lamino5methyl,T0080,Prestw-1012,Trapidil}

> <pdid>
PD008972

> <targets>
{PDGFR}

> <classes>
{}

> <pubchem_cids>
{5531}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 15  0  0  0  0            999 V2000
    8.9990   -0.7508    0.0000 O   0  0
    5.1983   -3.0012    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4983   -0.7520    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    3.8995    0.7492    0.0000 Na  0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23062

> <plate>
PLATE 007

> <well>
B5

> <supplier_cmpd_name>
Sulfacetamide sodium salt hydrate

> <ctcr_id>
1579

> <supplier_cmpd_id>
T0087

> <smiles>
O.CC(=O)N([Na])[S](=O)(=O)c1ccc(N)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{6209-17-2,6209172,"Sulfacetamide sodium monohydrate","Sulfacetamide sodium salt hydrate","Sulfacetamide sodic hydrate",UNII-4NRT660KJQ,UNII4NRT660KJQ,"sulfacetamide sodium hydrate","Sulfacetamide sod
ium (USP)","Isopto cetamide","Sulfair Forte",sodi,Prestw-14}

> <pdid>
PD010449

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6419954,42615202,23675679}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    1.3005   -0.7492    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  1  0  0  0
    2.5999   -2.9995    0.0000 C   0  0
    3.9001   -3.7476    0.0000 N   0  0
    3.9022   -5.2476    0.0000 C   0  0
    2.6042   -5.9995    0.0000 N   0  0
    1.3041   -5.2514    0.0000 C   0  0
    1.3020   -3.7514    0.0000 C   0  0
    0.0019   -3.0032    0.0000 F   0  0
    3.8990   -0.7473    0.0000 C   0  0  2  0  0  0
    2.5993    0.0015    0.0000 O   0  0
    5.1998   -1.4960    0.0000 C   0  0
    6.4990   -0.7446    0.0000 N   0  0
    7.8521   -1.3619    0.0000 C   0  0
    8.8527   -0.2444    0.0000 N   0  0
    8.0991    1.0526    0.0000 C   0  0
    6.6328    0.7366    0.0000 N   0  0
    3.8975    0.7534    0.0000 C   0  0
    5.1957    1.5048    0.0000 C   0  0
    5.1942    3.0048    0.0000 C   0  0
    3.8944    3.7534    0.0000 C   0  0
    3.8928    5.2534    0.0000 F   0  0
    2.5961    3.0021    0.0000 C   0  0
    2.5977    1.5021    0.0000 C   0  0
    1.2994    0.7507    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23063

> <plate>
PLATE 007

> <well>
B6

> <supplier_cmpd_name>
Voriconazole

> <ctcr_id>
5875

> <supplier_cmpd_id>
T0120

> <smiles>
C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F

> <pd_targets>
{CYP46A1,CYP11A1,CYP2C9,CYP2C19,CYP3A4,CYP3A43,CYP3A5,CYP3A7,CYP2B6,MAPK1,CYP51,CYP51B,ERG11}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450",Kinase,"Cytochrome P450 family 11","Cytochrome P450 family 2","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 51","Cytochrome P450 family 1
1A","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 2B","CMGC protein kinase group","Cytochrome P450 family 51A","Cytochrome P450 11A1","Cytochrome P450 2C9","Cytochrom
e P450 2C19","Cytochrome P450 3A4","Cytochrome P450 2B6","CMGC protein kinase MAPK family","Cytochrome P450 51A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)",CYP39,"CYP46 and CYP51 families",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3
,"CLK families","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Biological oxidations","Innate Immune System","Metabolism of steroids","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Bio
synthesis of specialized proresolving mediators (SPMs)","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-d
erived SPMs","Synthesis of bile acids and bile salts","Endogenous sterols",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of bile acids and bile salts v
ia 24-hydroxycholesterol","CYP2E1 reactions","MAP kinase activation","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated
"}

> <broad_targets>
{CYP2C19,CYP2C9,CYP3A4,CYP3A5,PTGS1}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{Voriconazole,137234-62-9,137234629,Vfend,UK-109496,UK109496,"UK 109496","UK-109,496","UK109,496",UNII-JFU09I87TR,UNIIJFU09I87TR,C16H14F3N5O,(+/-)-Voriconazole,(+/)Voriconazole,VCZ,CHEMBL638,JFU09I87T
R,CPD000466350,CHEBI:10023,VRC,Voriconazol,DSSTox_CID_26485,DSSToxCID26485,DSSTox-CID-26485,"DSSTox CID 26485",DSSTox_RID_81656,DSSToxRID81656,DSSTox-RID-81656,"DSSTox RID 81656",DSSTox_GSID_46485,DSS
ToxGSID46485,DSSTox-GSID-46485,"DSSTox GSID 46485",T0120,SAM001246664,Prestw-1500}

> <pdid>
PD001669

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{71616}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 F   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.0569   -6.4579    0.0000 C   0  0
   -0.5569   -6.4578    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 Cl  0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.9014    3.7433    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23064

> <plate>
PLATE 007

> <well>
B7

> <supplier_cmpd_name>
Roflumilast

> <ctcr_id>
1613

> <supplier_cmpd_id>
T1024

> <smiles>
FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl

> <pd_targets>
{PDE4B,PDE4A,PDE4C,PDE4D,PDEB1}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 4B","Phosphodiesterase 4A","Phosphodiesterase 4D","Phosphodiesterase 4C"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","DARPP-32 events"}

> <broad_targets>
{PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Roflumilast,162401-32-3,162401323,DAXAS,Daliresp,BY217,BYK20869,UNII-0P6C6ZOP5U,UNII0P6C6ZOP5U,B9302-107,B9302107,"BY 217",BY-217,"Roflumilast (Daxas)",0P6C6ZOP5U,CHEMBL193240,CHEBI:47657,Roflumilast
-d3,Roflumilastd3,Roflumilast-d4,Roflumilastd4,BYK-20869,"B 9302-107","B 9302107",ROF,Libertek,"Roflumilast (USAN:INN)",rofl,T1024,S2131}

> <pdid>
PD009434

> <targets>
{PDE,Phosphodiesterase (PDE),RSV}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{449193}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 12  0  0  0  0            999 V2000
   11.5000    0.7585    0.0000 Na  0  3
    9.0000    0.7585    0.0000 Na  0  3
    1.2993   -2.2504    0.0000 N   0  0
    2.5986   -1.5008    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 P   0  0
    6.4989   -0.7502    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  5
    6.4992    0.7496    0.0000 O   0  0
    2.5761    1.5169    0.0000 P   0  0
    1.2777    2.2681    0.0000 O   0  0
    1.2762    0.7683    0.0000 O   0  5
    2.5773    3.0169    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  2  0
M  CHG  4   1   1   2   1  10  -1  14  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23065

> <plate>
PLATE 007

> <well>
B8

> <supplier_cmpd_name>
Pamidronate disodium salt

> <ctcr_id>
11183

> <supplier_cmpd_id>
T1337

> <smiles>
[Na+].[Na+].NCCC(O)(P(O)([O-])=O)P(O)([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PAMIDRONATE DISODIUM",57248-88-1,57248881,Aredia,Aminomux,"Disodium pamidronate","CGP 23339A","Pamidronic acid disodium salt","Pamidronate disodium salt",UNII-C7S8VWP5DH,UNIIC7S8VWP5DH,"Pamidronate 
(Disodium)",C7S8VWP5DH,"Disodium 3-amino-1-hydroxypr","Disodium 3amino1hydroxypr",T1337}

> <pdid>

> <targets>
{HAP,FPPS}

> <classes>
{Microbiology&Virology,Others}

> <pubchem_cids>
{73351}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -1.1612   -2.6174    0.0000 O   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -4.8038   -4.2715    0.0000 O   0  0
   -6.0678   -3.4640    0.0000 C   0  0
   -5.6905   -2.0122    0.0000 C   0  0
   -4.1931   -1.9226    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 Cl  0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  2  0
 23 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23066

> <plate>
PLATE 007

> <well>
B9

> <supplier_cmpd_name>
Mometasone furoate

> <ctcr_id>
6461

> <supplier_cmpd_id>
T1531

> <smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)CCl

> <pd_targets>
{NR3C1,AMPC,PGR,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Nuclear receptor",Hydrolase,"Electrochemical transporter","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carriers","Nuclear hormone recep
tor subfamily 3 group C","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","SLC superfamily of solute carriers","Steroid hormone receptors","SLCO family of organic anion transporting polypeptides","3C. 3-Ketosteroid recepto
rs"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Generic Transcription Pathway
",SUMOylation,"Metabolism of steroids","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","FOXO-mediated transcription of oxidative stress",
"metabolic and neuronal genes","SUMOylation of intracellular receptors","Recycling of bile acids and salts"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW57,"mometasone furoate",83919-23-7,83919237,Nasonex,"Mometasone fuorate","mometasone 17-furoate","mometasone 17furoate","Sch 32088",UNII-04201GDN4R,UNII04201GDN4R,Asmanex,CHEMBL1161,CHEBI:47564,
04201GDN4R,Danitin,Ecural,Elomet,DSSTox_CID_3333,DSSToxCID3333,DSSTox-CID-3333,"DSSTox CID 3333","Asmanex Twisthaler",DSSTox_RID_76981,DSSToxRID76981,DSSTox-RID-76981,"DSSTox RID 76981",DSSTox_GSID_2,
DSSToxGSID2,DSSTox-GSID-2,"DSSTox GSID 2",T1531,Prestw-572,"Mometasone furoate"}

> <pdid>
PD000908

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441336}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
   18.0927   -3.3779    0.0000 O   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    9.0914   -5.2526    0.0000 N   0  0
   10.3927   -6.0004    0.0000 C   0  0  1  0  0  0
   11.6914   -5.2481    0.0000 C   0  0
   12.9927   -5.9959    0.0000 C   0  0
   14.2914   -5.2437    0.0000 C   0  0
   14.2888   -3.7437    0.0000 O   0  0
   15.5920   -5.9910    0.0000 O   0  0
   10.3984   -7.5012    0.0000 C   0  0
    9.1020   -8.2557    0.0000 O   0  0
   11.6998   -8.2471    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  2  0
 16  5  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23067

> <plate>
PLATE 007

> <well>
B10

> <supplier_cmpd_name>
Methotrexate

> <ctcr_id>
2727

> <supplier_cmpd_id>
T1485

> <smiles>
O.CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <pd_targets>
{SKA,DFRA17,CASP1,DFRA,DHFR,FOLA,THYA,APE1,PTR1,KDM4E,CASP7,MAPT,HMGB1,KMT2A,MEN1,HSD17B10,TDP1,ALDH1A1,TP53,TYMS,LMNA,FFP,APEX1,SLC19A1,BLM,GLA,ALOX15,POLB,HPGD,LMP1,NCOA3,FOLR2,FPGS,SLC46A1,ABCC3,FO
LR1,ATIC,GART}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Unclassified protein","Transcription factor","Other nuclear protein",Transporter,"Membrane receptor",Kinase,Oxidoreductase,Protease,Transferas
e,Eraser,Reader,Hydrolase,"Electrochemical transporter",Writer,Ligase,"Primary active transporter","Cysteine protease","Metallo protease","Lysine demethylase",Bromodomain,"SLC superfamily of solute ca
rriers","Histone acetyltransferase","ATP-binding cassette","Cysteine protease CD clan","Metallo protease MH clan","Jumonji domain-containing","SLC19 family of vitamin transporters","SRC family","SLC46
 family of folate transporters","ABCC subfamily","Cysteine protease C14 family","Metallo protease M18 family"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Chromatin modifying enzymes","2.1.1.- Methyltransferases","SLC superfamily of solute carriers","Eicosanoid turnover","ATP-
binding cassette transporter family","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","SLC19 family of vitamin transporters",Lipoxygenases,"Prostaglandin synthases","2.3.1.48 Histone ace
tyltransferases (HATs)","SLC46 family of folate transporters","ABCC subfamily","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Programmed Cell Death","Neuronal System","Immune System",Metabolism,"DNA Repair","Metabolism of proteins","RNA Polymerase II Transcription",Mitotic,Apo
ptosis,"Transmission across Chemical Synapses","Innate Immune System","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Biological oxidations","Cell Cycle Checkpoints","Bas
e Excision Repair","Metabolism of vitamins and cofactors","Metabolism of lipids","Post-translational protein modification","Metabolism of nucleotides","Generic Transcription Pathway","Mitotic G1 phase
 and G1/S transition","Intrinsic Pathway for Apoptosis","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Branched-chain amino acid catabolism","Nonhomol
ogous End-Joining (NHEJ)","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","M Phase","Resolution of Abasic Sites (AP sites)","Metabolism of water-soluble vitamins and cofactors
","Homology Directed Repair","Sphingolipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of lipid metabolism by PPARalpha","Metabolism of steroids","Asparagine N-
linked glycosylation","Nucleobase biosynthesis","Transcriptional Regulation by TP53","G1/S Transition","Apoptotic factor-mediated response","Activation of NMDA receptors and postsynaptic events","Toll
 Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement p
athway","Metabolism of folate and pterines","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Glycosphingolipid metabolism","Biosynthesis of DPA-derived SPMs","Biosynthesi
s of DHA-derived SPMs","PPARA activates gene expression","Bile acid and bile salt metabolism","Transport to the Golgi and subsequent modification","Purine ribonucleoside monophosphate biosynthesis","T
P53 Regulates Transcription of Cell Death Genes","G1/S-Specific Transcription","Cytochrome c-mediated apoptotic response","Post NMDA receptor activation events","MyD88 cascade initiated on plasma memb
rane","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Biosynthesi
s of D-series resolvins","Recycling of bile acids and salts","ER to Golgi Anterograde Transport","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of caspases through apopt
osome-mediated cleavage","Activation of AMPK downstream of NMDARs","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Ho
mologous DNA Pairing and Strand Exchange","Biosynthesis of DPAn-3-derived protectins and resolvins","Cargo concentration in the ER","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuc
lear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{"Methotrexate hydrate","Methotrexate monohydrate",133073-73-1,133073731,"Methotrexate hydrate(1:x)","Methotrexate xhydrate",6745-93-3,6745933,UNII-84DMZ3IHO0,UNII84DMZ3IHO0,84DMZ3IHO0,MLS001401431,MF
CD00150847,"L-Amethopterin hydrate","LAmethopterin hydrate",SMR000449324,Abitrexate(Methotrexate)/,M,T1485,SAM001246985,Methotrexate,CPD000449324}

> <pdid>
PD002823

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{165528}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 18  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972    0.1560    0.0000 C   0  0
   -5.9786   -1.0577    0.0000 C   0  0
   -5.7073    1.5264    0.0000 N   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -3.3339    2.5831    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15  9  1  0
  7 16  2  0
 16  3  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23068

> <plate>
PLATE 007

> <well>
B11

> <supplier_cmpd_name>
Harmine

> <ctcr_id>
1401

> <supplier_cmpd_id>
T1711

> <smiles>
COc1ccc2c([nH]c3c(C)nccc23)c1

> <pd_targets>
{HTR2C,HTR6,ADRA2A,ALDH1A1,HPGD,CYP1A2,CLK1,DYRK1A,CCNT1,CDK9,NISCH,DYRK2,DYRK3,ACHE,DYRK4,CSNK1D,KDM4E,CCNA1,CCNA2,CDK2,MAOA,HSD17B10,CYP2D6,ADRA2B,ADRA2C,DYRK1B,HTR2A,HASPIN,RORC,CYP3A4,CSNK1E,PIM3,
SLC6A2,CDK5,CDK5R1,GSK3-BETA,GSK3A,CLK4,KLK7,CCNB1,CCNB2,CCNB3,CDK1,HTR7,CLK2,HIF1A,ABCG2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Transcription factor",Transporter,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Kinase,Hydrolase,
Eraser,"Nuclear receptor","Electrochemical transporter",Protease,"Primary active transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Protein Kinase","Lysine demethylase"
,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","SLC superfamily of solute carriers","Serine protease","Cysteine protease","ATP-binding cassette","Monoami
ne receptor","Cytochrome P450 family 1A","CMGC protein kinase group","CK1 protein kinase group","Jumonji domain-containing","Cytochrome P450 family 2D","Other protein kinase group","Nuclear hormone re
ceptor subfamily 1 group F","Cytochrome P450 family 3A","CAMK protein kinase group","SLC06 neurotransmitter transporter family","Serine protease PA clan","Cysteine protease CA clan","ABCG subfamily","
Serotonin receptor","Adrenergic receptor","Cytochrome P450 1A1","CMGC protein kinase CLK family","CMGC protein kinase DYRK family","CMGC protein kinase CDK family","CK1 protein kinase CK1 family","Cyt
ochrome P450 2D6","Other protein kinase Haspin family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CAMK protein kinase PIM family","CMGC protein kinase GSK family","
Serine protease S1A subfamily","Cysteine protease C1A family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase CDC2
 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Acetylcholine turnover","Chromatin modifying enzymes","Catecholamine turno
ver","Catalytic receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Peptidases and proteinases","ATP-binding cassette transporter family","5-Hydroxytryptamine receptors",Adren
oceptors,"Prostaglandin synthases","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Recept
or kinases","1F. Retinoic acid-related orphans","CYP3 family","CAMK: Calcium/calmodulin-dependent protein kinases","SLC6 neurotransmitter transporter family","PA: Serine (S) Peptidases","ABCG subfamil
y","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Other protein kinases","PIM family","Monoamine transporter subfamily","S1
: Chymotrypsin","Dyrk1 subfamily","Dyrk2 subfamily","Haspin family"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Cell Cycle","Gene expression (Transcription)","Extracellular matrix organization","Cellular responses to external stimuli","Signaling by GPCR","Infectious di
sease","Biological oxidations","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Disorders of transmembrane transporters","Degradation of th
e extracellular matrix","Cellular responses to stress","Abacavir transport and metabolism","GPCR ligand binding","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of spec
ialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Branched-chain amino acid catabolism",
"SLC transporter disorders","Cellular response to hypoxia","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Ethanol oxidation","Bios
ynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G0 and Early G1","Transcriptional Regulation by TP53","Glycerophospholipid biosynthesis","G2/M Transition","Amine Oxidase 
reactions","Transcriptional regulation by RUNX3","Defective SLC6A2 causes orthostatic intolerance (OI)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Amine ligand-binding
 receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PC","Centrosome maturation
","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Serotonin receptors","ADORA2B mediated ant
i-inflammatory cytokines production",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Activity through Phosphorylation","Loss of proteins required f
or interphase microtubule organization from the centrosome","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HARMINE,442-51-3,442513,"7-Methoxy-1-methyl-9H-pyrido(3,4-b)indole","7Methoxy1methyl9Hpyrido(3,4b)indole",Banisterine,Telepathine,Leucoharmine,Yageine,Yajeine,Harmin,"9H-Pyrido(3,4-b)indole, 7-methox
y-1-methyl-","9HPyrido(3,4b)indole, 7methoxy1methyl",7-Methoxy-1-methyl-9H-beta-carboline,7Methoxy1methyl9Hbetacarboline,Banisterin,Telepathin,Yagein,1-Methyl-7-met,1Methyl7met,T1711,T2811,1500867,Har
mine,"Harmine hydrochloride"}

> <pdid>
PD001545

> <targets>
{DYRK1A,MAO,"5-HT Receptor",DYRK}

> <classes>
{CNS stimulant,antiparkinsonian,GPCR/G Protein,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{5280953}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2999   -2.2084    0.0000 C   0  0
    1.2998   -3.7084    0.0000 O   0  0
    2.6000   -1.4586    0.0000 N   0  0
    3.8999   -2.2087    0.0000 C   0  0
    5.2000   -1.4588    0.0000 C   0  0
    6.4993   -0.7094    0.0000 N   0  0
   -1.3002   -2.2088    0.0000 N   0  0
   -1.3013   -3.7096    0.0000 C   0  0
   -0.0025   -4.4601    0.0000 O   0  0
   -2.6011   -4.4599    0.0000 C   0  0
   -2.6044   -5.9599    0.0000 C   0  0
   -3.9051   -6.7071    0.0000 C   0  0
   -5.2025   -5.9543    0.0000 C   0  0
   -5.1993   -4.4543    0.0000 C   0  0
   -3.8986   -3.7071    0.0000 C   0  0
   -6.5038   -6.7019    0.0000 N   0  0
   -6.5095   -8.2019    0.0000 C   0  0
   -7.8113   -8.9471    0.0000 C   0  0
   -9.1075   -8.1923    0.0000 N   0  0
   -9.1019   -6.6923    0.0000 C   0  0
   -7.8001   -5.9471    0.0000 C   0  0
  -10.4116   -8.9351    0.0000 C   0  0
  -11.7075   -8.1780    0.0000 C   0  0
  -13.0108   -8.9205    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23069

> <plate>
PLATE 007

> <well>
C2

> <supplier_cmpd_name>
Balicatib

> <ctcr_id>
11725

> <supplier_cmpd_id>
T1850

> <smiles>
C1CCCCC1(C(=O)NCC#N)NC(=O)c1ccc(cc1)N1CCN(CC1)CCC

> <pd_targets>
{CTSK,CTSS,CTSB,CTSL,CTSD}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Aspartic protease","Cysteine protease CA clan","Aspartic protease AA clan","Cysteine protease C1A family","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","AA: Aspartic (A) Peptidases","C1: Papain","A1: Pepsin"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"Signal Transduction","RNA Polymerase II Transcription","Adaptive Immune System","Innate Immune System","Infectious disease","Signaling by Nu
clear Receptors","Generic Transcription Pathway","Class I MHC mediated antigen processing & presentation","Toll-like Receptor Cascades","SARS-CoV Infections","ESR-mediated signaling","Transcriptional 
regulation by RUNX1","Antigen processing-Cross presentation","Trafficking and processing of endosomal TLR","SARS-CoV-1 Infection","Estrogen-dependent gene expression","RUNX1 regulates transcription of
 genes involved in differentiation of keratinocytes","Endosomal/Vacuolar pathway","Attachment and Entry"}

> <broad_targets>
{CTSK}

> <broad_moa>
{"cathepsin inhibitor"}

> <synonyms>
{BCP09098,Balicatib,354813-19-7,354813197,AAE581,AAE-581,"AAE 581",UNII-E00MVC7O57,UNIIE00MVC7O57,N-(1-(cyanomethylcarbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamide,N(1(cyanomethylcarbamoyl)cy
clohexyl)4(4propylpiperazin1yl)benzamide,CHEMBL371064,E00MVC7O57,"Balicatib (INN)","Balicatib, AAE-581","Balicatib, AAE581",GTPL7861,SCHEMBL1587772,BDBM19855,A,T1850}

> <pdid>
PD012703

> <targets>
{Cathepsin K,Cathepsin}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10201696}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    3.8755    9.7579    0.0000 O   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9493    0.8775    0.0000 C   0  0
   -4.9545    1.9907    0.0000 S   0  0
   -4.2066    3.2900    0.0000 C   0  0
   -4.6722    4.7159    0.0000 C   0  0
   -3.6700    5.8321    0.0000 C   0  0
   -2.2024    5.5223    0.0000 C   0  0
   -1.7368    4.0964    0.0000 C   0  0
   -2.7389    2.9803    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  4  1  0
 22  7  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23070

> <plate>
PLATE 007

> <well>
C3

> <supplier_cmpd_name>
StemRegenin 1

> <ctcr_id>
818

> <supplier_cmpd_id>
T1831

> <smiles>
CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(nc12)c4csc5ccccc45

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AHR}

> <broad_moa>
{"aryl hydrocarbon receptor antagonist"}

> <synonyms>
{"StemRegenin 1",1227633-49-9,1227633499,"SetmEegenin 1","StemRegenin 1 (SR1)","Etmregenin 1",4-(2-(2-(benzo(b)thiophen-3-yl)-9-isopropyl-9H-purin-6-ylamino)ethyl)phenol,4(2(2(benzo(b)thiophen3yl)9iso
propyl9Hpurin6ylamino)ethyl)phenol,StemRegenin1,UNII-RNE1V1F9O1,UNIIRNE1V1F9O1,RNE1V1F9O1,SR1,MFCD16987861,4-(2-((2-(1-benzothiophen-3-yl)-9-,4(2((2(1benzothiophen3yl)9,T1831,S2858}

> <pdid>
PD003678

> <targets>
{Others,Aryl Hydrocarbon Receptor}

> <classes>
{Others,Immunology/Inflammation}

> <pubchem_cids>
{46199207}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
   -3.9477   -7.1844    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 S   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4990   -0.7410    0.0000 C   0  0
   -6.4964    0.7590    0.0000 O   0  0
   -7.7996   -1.4883    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 15 22  2  0
 22  8  1  0
 22 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23071

> <plate>
PLATE 007

> <well>
C4

> <supplier_cmpd_name>
TTP 22

> <ctcr_id>
7651

> <supplier_cmpd_id>
T1828

> <smiles>
Cc1ccc(cc1)c2csc3ncnc(SCCC(O)=O)c23

> <pd_targets>
{CSNK2A1,CSNK2A2,CSNK2B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase CK2 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{CSNK2A1}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{"TTP 22",329907-28-0,329907280,TTP22,"3-(5-(4-methylphenyl)thieno(2,3-d)pyrimidin-4-yl)sulfanylpropanoic acid","3(5(4methylphenyl)thieno(2,3d)pyrimidin4yl)sulfanylpropanoic acid","3-((5-(p-Tolyl)thie
no(2,3-d)pyrimidin-4-yl)thio)propanoic acid","3((5(pTolyl)thieno(2,3d)pyrimidin4yl)thio)propanoic acid",TTP-22,3-((5-(4-methylphenyl)thieno(2,3((5(4methylphenyl)thieno(2,"3-d)pyrimidin-4-yl)sulfanyl)p
ropanoic aci","3d)pyrimidin4yl)sulfanyl)propanoic aci",T1828,nan}

> <pdid>
PD012573

> <targets>
{"Casein Kinase 2","Casein Kinase II Inhibitor","Casein Kinase"}

> <classes>
{Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{1536915}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    2.9105   -6.2349    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 N   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 N   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 O   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8978   -2.2504    0.0000 N   0  0
    6.1088   -6.9207    0.0000 C   0  0
    5.3228   -8.1924    0.0000 C   0  0
    6.0343   -9.5130    0.0000 C   0  0
    7.5336   -9.5571    0.0000 C   0  0
    8.2451  -10.8776    0.0000 Cl  0  0
    8.3215   -8.2806    0.0000 C   0  0
    7.6100   -6.9601    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 13 26  1  0
 26 27  2  0
 27 10  1  0
 26 28  1  0
 28 29  3  0
  3 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23072

> <plate>
PLATE 007

> <well>
C5

> <supplier_cmpd_name>
Y320

> <ctcr_id>
7888

> <supplier_cmpd_id>
T1846

> <smiles>
Cc1n(ncc1C(=O)Nc2ccc(N3CCC(CC3)N4CCOCC4)c(c2)C#N)c5ccc(Cl)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IL17A}

> <broad_moa>
{"interleukin inhibitor"}

> <synonyms>
{8825047,288250-47-5,288250475,Y-320,Y320,"Y 320",SCHEMBL6052244,CHEMBL4303340,HMS3653L11,AOB87799,BCP09283,EX-A2185,EXA2185,2812AH,MFCD28099803,s7516,AKOS025405243,ZINC140341381,CCG-269738,CCG269738,
NCGC00371126-06,NCGC0037112606,AS-74933,AS74933,DA-42893,DA42893,HY-15898,HY15898,FT-0724490,FT0724490,SW220077-1,SW2200771,A11963,Q1839573,T1846,S7516}

> <pdid>
PD010287

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{22227931}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  1  0
 25  8  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23073

> <plate>
PLATE 007

> <well>
C6

> <supplier_cmpd_name>
IOX 2

> <ctcr_id>
1287

> <supplier_cmpd_id>
T1823

> <smiles>
OC(=O)CNC(=O)C1=C(O)c2ccccc2N(Cc3ccccc3)C1=O

> <pd_targets>
{EGLN1,KDM2A,KDM5C,A085R}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases","Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Chromatin organization","Cellular responses to stress","Chromatin modifying enzymes","Cellular response to hypoxia","HDMs demethylate histones","Oxygen-depen
dent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{EGLN1,KDM2A,KDM5C}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{IOX2,931398-72-0,931398720,"IOX 2",IOX2(Glycine),"2-(1-benzyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)acetic acid","2(1benzyl4hydroxy2oxo1,2dihydroquinoline3carboxamido)acetic acid",CHEMBL
3186774,"2-((1-benzyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino)acetic acid","2((1benzyl4hydroxy2oxoquinoline3carbonyl)amino)acetic acid","IOX2 sodium salt",IOX-2,cc-642,cc642,MLS006011057,GTPL82,T182
3,S2919}

> <pdid>
PD000008

> <targets>
{HIF}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{54685215}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2979    3.7529    0.0000 C   0  0
   -1.2955    5.2529    0.0000 C   0  0
    0.0047    6.0009    0.0000 C   0  0
    0.0071    7.5009    0.0000 Cl  0  0
    1.3026    5.2488    0.0000 C   0  0
    2.6051    5.9945    0.0000 C   0  0
    3.9026    5.2402    0.0000 C   0  0
    5.2054    5.9836    0.0000 C   0  0
    6.5007    5.2270    0.0000 C   0  0
    6.4931    3.7270    0.0000 C   0  0
    7.7875    2.9674    0.0000 O   0  0
    7.7778    1.4666    0.0000 C   0  0  1  0  0  0
    8.9840    0.5965    0.0000 C   0  0
    8.5083   -0.8261    0.0000 C   0  0
    7.0083   -0.8133    0.0000 O   0  0
    6.5570    0.6172    0.0000 C   0  0
    5.1903    2.9836    0.0000 C   0  0
    3.8951    3.7401    0.0000 C   0  0
    1.3002    3.7488    0.0000 C   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10  3  1  0
 10 11  1  1
  5 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 22 29  1  0
 29 30  2  0
 30 19  1  0
 17 31  2  0
 31 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23074

> <plate>
PLATE 007

> <well>
C7

> <supplier_cmpd_name>
Empagliflozin

> <ctcr_id>
7405

> <supplier_cmpd_id>
T1766

> <smiles>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2

> <pd_targets>
{SLC5A2,SLC5A1}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC5A2 causes renal glucosuria (GLYS1)","Defective SLC5A1 causes congenital glucose/galactose malabsorption (G
GM)"}

> <broad_targets>
{SLC5A1,SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Empagliflozin,864070-44-0,864070440,"864070 44 0",JARDIANCE,"BI 10773","Empagliflozin (BI 10773)",BI-10773,BI10773,UNII-HDC1R2M35U,UNIIHDC1R2M35U,"UNII HDC1R2M35U",HDC1R2M35U,1-chloro-4-(glucopyranos
-1-yl)-2-(4-(tetrahydrofuran-3-yloxy)benzyl)benzen,1chloro4(glucopyranos1yl)2(4(tetrahydrofuran3yloxy)benzyl)benzen,S8022}

> <pdid>
PD009397

> <targets>
{SGLT}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{11949646}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 S   0  0
   -5.1527   -4.0728    0.0000 C   0  0
   -6.1232   -5.2100    0.0000 C   0  0
   -7.5980   -4.9363    0.0000 C   0  0
   -8.0984   -3.5222    0.0000 C   0  0
   -9.5732   -3.2485    0.0000 F   0  0
   -7.1239   -2.3818    0.0000 C   0  0
   -5.6491   -2.6555    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 C   0  0
   -6.4894   -0.7588    0.0000 O   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 O   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -3.9038    5.2484    0.0000 O   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23075

> <plate>
PLATE 007

> <well>
C8

> <supplier_cmpd_name>
Canagliflozin

> <ctcr_id>
4250

> <supplier_cmpd_id>
T1782

> <smiles>
Cc1ccc(cc1Cc2ccc(s2)c3ccc(F)cc3)C4OC(CO)C(O)C(O)C4O

> <pd_targets>
{SLC5A2,SLC5A1,PROTEASE}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Protease,"SLC superfamily of solute carriers","Cysteine protease","SLC05 family of sodium-dependent glucose transporters","Cysteine protease PAC clan"
,"Cysteine protease C3A subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC5A2 causes renal glucosuria (GLYS1)","Defective SLC5A1 causes congenital glucose/galactose malabsorption (G
GM)"}

> <broad_targets>
{SLC5A1,SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{1589590-87-3,1589590873,SCHEMBL18050907,HMS3656J04,HMS3866N13,"Canagliflozin alpha-Isomer Impurity","Canagliflozin alphaIsomer Impurity",1997338-61-0,1997338610,BCP02520,BCP33538,AKOS026750208,"Canag
liflozin (c) paragraph sign Isomer","Canagliflozin Impurity 34;Canagliflozin alpha-Isomer Impurity","Canagliflozin Impurity 34;Canagliflozin alphaIsomer Impurity",T1782,S2760,Canagliflozin}

> <pdid>
PD000132

> <targets>
{SGLT}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{74323022}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  1  0  0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.9306   -2.9571    0.0000 C   0  0
   -4.4234   -3.1044    0.0000 C   0  0
   -5.0247   -1.7302    0.0000 C   0  0  2  0  0  0
   -6.4856   -1.3982    0.0000 C   0  0  2  0  0  0
   -6.9285    0.0350    0.0000 C   0  0
   -7.5062   -2.4986    0.0000 C   0  0
   -8.9696   -2.1659    0.0000 C   0  0
   -9.9902   -3.2663    0.0000 C   0  0
  -11.4529   -2.9338    0.0000 O   0  0
   -9.5473   -4.6994    0.0000 O   0  0
   -5.2621   -0.1280    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 10  1  0
 15 16  1  0
 16  3  1  0
 16 17  1  1
 14 18  1  6
 18 19  1  0
 20 19  1  6
 20 13  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 13 28  1  6
  9 29  1  6
  6 30  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23076

> <plate>
PLATE 007

> <well>
C9

> <supplier_cmpd_name>
Obeticholic Acid

> <ctcr_id>
11190

> <supplier_cmpd_id>
T1789

> <smiles>
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]2CC[C@]3([C@H]([C@@H]2[C@@H]1O)CC[C@@H]3[C@H](C)CCC(=O)O)C)C)O

> <pd_targets>
{GPBAR1,NR1H4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Family A G protein-coupled receptor","Nuclear receptor","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Lipid-like ligand
 receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group H","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Bile acid receptor","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Metabolism of steroids","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Anti-inf
lammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts v
ia 27-hydroxycholesterol"}

> <broad_targets>
{NR1H4}

> <broad_moa>
{"FXR agonist"}

> <synonyms>
{"Obeticholic acid",6-ECDCA,6ECDCA,INT-747,INT747,459789-99-2,459789992,"6-Ethylchenodeoxycholic acid","6Ethylchenodeoxycholic acid",Ocaliva,"6alpha-Ethyl-chenodeoxycholic acid","6alphaEthylchenodeoxy
cholic acid","INT 747",6-Ethyl-CDCA,6EthylCDCA,"Obetichloic acid",DSP-1747,DSP1747,UNII-0462Z4S4OZ,UNII0462Z4S4OZ,"6-ETHYL-CHENODEOXYCHOLIC ACID","6ETHYLCHENODEOXYCHOLIC ACID",6alpha,T1789,"Obeticholi
c Acid"}

> <pdid>
PD013001

> <targets>
{FXR}

> <classes>
{Metabolism}

> <pubchem_cids>
{447715}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.6428    5.2250    0.0000 N   0  0
   -8.1110    5.5322    0.0000 C   0  0
   -8.8568    4.2308    0.0000 C   0  0
   -7.8496    3.1193    0.0000 S   0  0
   -8.7276    6.8977    0.0000 C   0  0
  -10.2209    7.0477    0.0000 O   0  0
  -10.8385    8.4155    0.0000 C   0  0
  -12.3308    8.5676    0.0000 C   0  0
  -12.9453    9.9360    0.0000 C   0  0
  -12.0676   11.1523    0.0000 C   0  0
  -10.5753   11.0003    0.0000 C   0  0
   -9.9608    9.6320    0.0000 C   0  0
  -12.6824   12.5214    0.0000 N   0  0
  -14.1412   12.8109    0.0000 C   0  0
  -14.3004   14.3024    0.0000 N   0  0
  -12.9311   14.9148    0.0000 N   0  0
  -11.9256   13.8017    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23077

> <plate>
PLATE 007

> <well>
C10

> <supplier_cmpd_name>
MBX2982

> <ctcr_id>
11726

> <supplier_cmpd_id>
T1793

> <smiles>
CCc1cnc(nc1)N1CCC(CC1)c1nc(cs1)COc1ccc(cc1)n1cnnn1

> <pd_targets>
{GPR119}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{MBX-2982,MBX2982,1037792-44-1,1037792441,"MBX 2982",UNII-B5TRY67L51,UNIIB5TRY67L51,B5TRY67L51,CHEMBL3260505,cc-550,cc550,C22H24N8OS,SCHEMBL1118326,GTPL10166,DTXSID20146055,HMS3747K07,AMY39989,AOB8778
8,BCP04581,EX-A1003,EXA1003,4756AF,BDBM50013909,MFCD22628771,ZINC73069252,AKOS025405273,BCP90000,T1793}

> <pdid>
PD012603

> <targets>
{GPR119}

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

> <pubchem_cids>
{25025505}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 52 55  0  0  1  0            999 V2000
    2.6304   11.9895    0.0000 C   0  0
    2.6316   10.4895    0.0000 C   0  0
    1.7658    9.9891    0.0000 C   0  0
    3.9315    9.7393    0.0000 C   0  0
    3.9327    8.2384    0.0000 C   0  0  2  0  0  0
    2.6318    7.4901    0.0000 N   0  0
    1.3327    8.2417    0.0000 C   0  0
    1.3340    9.2417    0.0000 O   0  0
    0.0318    7.4934    0.0000 C   0  0  2  0  0  0
    0.0268    5.9925    0.0000 C   0  0
   -1.2750    5.2456    0.0000 C   0  0
   -1.2799    3.7448    0.0000 C   0  0
    0.0150    2.9878    0.0000 C   0  0
    0.0070    1.4878    0.0000 C   0  0
   -1.2961    0.7448    0.0000 C   0  0
   -2.5911    1.5018    0.0000 C   0  0
   -2.5830    3.0018    0.0000 C   0  0
   -1.2673    8.2450    0.0000 N   0  0
   -2.5682    7.4967    0.0000 C   0  0
   -2.5701    5.9967    0.0000 O   0  0
   -3.8672    8.2483    0.0000 C   0  0
   -5.1682    7.4999    0.0000 N   0  0
   -6.4676    8.2493    0.0000 C   0  0
   -7.7663    7.4987    0.0000 C   0  0
   -7.7656    5.9987    0.0000 O   0  0
   -6.4663    5.2493    0.0000 C   0  0
   -5.1676    5.9999    0.0000 C   0  0
    5.2317    7.4868    0.0000 C   0  0
    5.2305    6.4868    0.0000 O   0  0
    6.5327    8.2352    0.0000 N   0  0
    7.8317    7.4835    0.0000 C   0  0  1  0  0  0
    7.8267    5.9827    0.0000 C   0  0
    6.5250    5.2358    0.0000 C   0  0
    5.2263    5.9866    0.0000 C   0  0
    3.9268    5.2374    0.0000 C   0  0
    3.9258    3.7374    0.0000 C   0  0
    5.2244    2.9866    0.0000 C   0  0
    6.5239    3.7357    0.0000 C   0  0
    9.1327    8.2319    0.0000 C   0  0
    9.1339    9.2319    0.0000 O   0  0
   10.4317    7.4802    0.0000 N   0  0
   11.7326    8.2286    0.0000 C   0  0  1  0  0  0
   11.7314    9.7294    0.0000 C   0  0
   10.4316   10.4796    0.0000 C   0  0
   10.4304   11.9796    0.0000 C   0  0
    9.5658    9.9792    0.0000 C   0  0
   13.0317    7.4769    0.0000 C   0  0
   13.0298    5.9769    0.0000 O   0  0
   14.3326    8.2253    0.0000 C   0  0  1  0  0  0
   15.6307    7.4737    0.0000 C   0  0
   13.5843    9.3922    0.0000 C   0  0
   15.0843    9.3901    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 42 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  0
 52 49  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23078

> <plate>
PLATE 007

> <well>
C11

> <supplier_cmpd_name>
Carfilzomib

> <ctcr_id>
5576

> <supplier_cmpd_id>
T1795

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]4(C)CO4

> <pd_targets>
{PSMB5,PSMB2,PSMB1,CYP3A4,CYP3A43,CYP3A5,CYP3A7,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,PSMB9,CTSB,ADRM1,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,P
SMD11,PSMD12,PSMD13,PSMD14,PSMD2,PSMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1,GSTO1,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Cytochrome P450",Hydrolase,Oxidoreductase,"Voltage-gated ion channel","Threonine protease","Cytochrome P450 family 3","Cysteine protease","Metallo protease","Potassium 
channels","Threonine protease PBT clan","Cytochrome P450 family 3A","Cysteine protease CA clan","Metallo protease MP clan","Voltage-gated potassium channel","Threonine protease T1A subfamily","Cytochr
ome P450 3A4","Cysteine protease C1A family","Metallo protease M67 family","Threonine protease T1B subfamily","Metallo protease M67A subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Peptidases and proteinases","2.5.1.18 Glutathione transferases","Voltage-gated ion channels","PB: Threonine (T) Peptidases","CA: Cysteine (C) Peptidases","Potassium channels",
"T1: Proteasome","C1: Papain","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Muscle contraction",Mitotic,"Innate Immune System","Cytokine Signaling in Immune system","Cardiac conduction","Regulation of mitotic cell cycle","Toll-like Receptor Casc
ades","Signaling by Interleukins","Phase 3 - rapid repolarisation","APC/C-mediated degradation of cell cycle proteins","Trafficking and processing of endosomal TLR","Interleukin-12 family signaling","
Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Interleukin-12 signaling","APC/C:Cdc20 mediated degradation of mitotic proteins","Gene and protein expression by JAK-STAT
 signaling after Interleukin-12 stimulation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cycl
in A"}

> <broad_targets>
{PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB1,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB8,PSMB9}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{Carfilzomib,868540-17-4,868540174,Kyprolis,"Carfilzomib (PR-171)","Carfilzomib (PR171)",PR-171,PR171,UNII-72X6E3J5AR,UNII72X6E3J5AR,72X6E3J5AR,CHEMBL451887,CHEBI:65347,NCGC00249613-01,NCGC0024961301,
DSSTox_CID_28616,DSSToxCID28616,DSSTox-CID-28616,"DSSTox CID 28616",DSSTox_RID_82886,DSSToxRID82886,DSSTox-RID-82886,"DSSTox RID 82886",DSSTox_GSID_48690,DSSToxGSID48690,DSSTox-GSID-48690,"DSSTox GSID
 48690",CAS-868540-17-4,CAS868540174,"Carfilzomib (USAN:INN",T1795,758252,S2853,"NSC 758252"}

> <pdid>
PD004089

> <targets>
{Apoptosis,Autophagy,Proteasome}

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

> <pubchem_cids>
{11556711}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    1.6317   -2.2458    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -3.7332   -0.7122    0.0000 C   0  0
   -4.0097   -3.2952    0.0000 O   0  0
    0.0000    2.7742    0.0000 S   0  0
   -1.2993    3.5238    0.0000 N   0  0
    1.2985    3.5251    0.0000 O   0  0
   -0.0007    4.2742    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23079

> <plate>
PLATE 007

> <well>
D2

> <supplier_cmpd_name>
Methazolamide

> <ctcr_id>
5848

> <supplier_cmpd_id>
T0106

> <smiles>
CN1N=C(SC1=NC(C)=O)[S](N)(=O)=O

> <pd_targets>
{CA2,CA5A,CA5B,CA9,CA4,MTCA1,CA7,CA12,CA6,CA1,CA13,CA14,CA3,HPGD,NCE103,MTCA2,CYNT,HSD17B10,CA15,HTT,CYP2C9,FFP,MAPT,1272966}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein",Lyase,Oxidoreductase,"Cytochrome P450",Transferase,"Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Eicosanoid turnover","Cytochrome P450","Prostaglandin synthases","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Cellular responses to external stimuli","Immune System","Gene expression (Transcription)","Neuronal System","O2/CO2 exchange in erythrocytes","Reversible hy
dration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immune system","Metabolism of lipids","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Bi
ological oxidations","Transmission across Chemical Synapses","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","Signaling by Interleukins","Biosynthesis of specia
lized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic sign
al transmission","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by MECP2","Cytochrome P450
 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Interleukin-12 signaling","Biosynthesis of D-series resolvins","Regulation of MECP2 expression and activity",Xeno
biotics,"Post NMDA receptor activation events","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","CYP2E1 reactions","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{CA1,CA12,CA14,CA2,CA4,CA7}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{methazolamide,554-57-4,554574,Neptazane,Methenamide,Neptazaneat,Naptazane,"N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide","N(3methyl5sulfamoyl1,3,4thiadiazol2ylidene)acetamide",(Z)-met
hazolamide,(Z)methazolamide,UNII-W733B0S9SD,UNIIW733B0S9SD,CHEBI:6822,L584601,UNII-DA43GW06P1,UNIIDA43GW06P1,MLS000028532,CHEMBL288100,DA43GW06P1,W733B,SAM002589943,Prestw-802,S4039,CPD001496938,Metha
zolamide}

> <pdid>
PD001023

> <targets>
{"Carbonic Anhydrase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{4100}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 40 41  0  0  1  0            999 V2000
   13.3213   -7.3575    0.0000 Na  0  3
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.3217   -3.0628    0.0000 O   0  0
    7.0583   -0.4784    0.0000 O   0  5
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 O   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5250   -7.2514    0.0000 P   0  0
    3.0337   -7.0896    0.0000 O   0  0
    3.6391   -8.4629    0.0000 C   0  0
    4.2445   -9.8362    0.0000 C   0  0
    3.3587  -11.0477    0.0000 C   0  0
    3.9641  -12.4210    0.0000 C   0  0
    3.0783  -13.6325    0.0000 C   0  0
    3.6814  -15.0060    0.0000 C   0  0
    2.7936  -16.2150    0.0000 C   0  0
    1.3026  -16.0507    0.0000 C   0  0
    0.6994  -14.6773    0.0000 C   0  0
    1.5872  -13.4683    0.0000 C   0  0
    6.0170   -7.4133    0.0000 O   0  0
    6.6237   -8.7860    0.0000 C   0  0  1  0  0  0
    5.7403   -9.9993    0.0000 C   0  0
    6.3482  -11.3706    0.0000 C   0  0
    4.7459   -9.8935    0.0000 C   0  0
    8.1157   -8.9479    0.0000 O   0  0
    8.7225  -10.3206    0.0000 C   0  0
    7.8371  -11.5314    0.0000 O   0  0
   10.2145  -10.4824    0.0000 C   0  0
   10.8209  -11.8544    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  3 13  1  1
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 19 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
M  CHG  2   1   1  15  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23080

> <plate>
PLATE 007

> <well>
D3

> <supplier_cmpd_name>
Fosinopril sodium

> <ctcr_id>
11193

> <supplier_cmpd_id>
T1489

> <smiles>
[Na+].N1([C@@H](C[C@H](C1)C1CCCCC1)C(=O)[O-])C(=O)CP(=O)(CCCCc1ccccc1)O[C@@H](C(C)C)OC(=O)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FOSINOPRIL SODIUM",88889-14-9,88889149,"Monopril (TN)","Fosinopril sodium (USP)","Fosinopril sodium (Monopril)",s2095,CCG-270149,CCG270149,"Fosinopril sodium, >=98 (HPLC), powder",D00622,"Fosinopril
 sodium","European Pharmacopoeia (EP) Reference Standard",T1489}

> <pdid>

> <targets>
{ACE}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{23667962}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
   13.3177   -4.0541    0.0000 Na  0  3
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0613   -7.0156    0.0000 O   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0629   -7.0113    0.0000 C   0  0
    6.3152   -8.3116    0.0000 O   0  0
    8.5638   -7.0091    0.0000 C   0  0
    9.3169   -8.3073    0.0000 C   0  0
   10.8169   -8.3051    0.0000 O   0  0
    8.5692   -9.6077    0.0000 O   0  5
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    8.1957   -0.1733    0.0000 F   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 18 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  5  1  0
 31 26  1  0
M  CHG  2   1   1  17  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23081

> <plate>
PLATE 007

> <well>
D4

> <supplier_cmpd_name>
Fluvastatin sodium salt

> <ctcr_id>
6333

> <supplier_cmpd_id>
T1487

> <smiles>
[Na+].CC(C)n1c(C=CC(O)CC(O)CC(=O)[O-])c(c2ccc(F)cc2)c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FLUVASTATIN SODIUM",93957-55-2,93957552,"(+)-(3R,5S)-XU 62-320 (free acid)","(+)(3R,5S)XU 62320 (free acid)","Fluvastatin sodium salt",94061-81-1,94061811,155229-75-7,155229757,HMS3369M12,HMS3655I22
,AK113368,DB-016443,DB016443,FT-0630984,FT0630984,FT-0668772,FT0668772,FT-0668773,FT0668773,A844750,S1909,"Fluvastatin Sodium"}

> <pdid>

> <targets>
{"HMG-CoA Reductase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{24906289}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 61 66  0  0  1  0            999 V2000
   -8.1414    8.6588    0.0000 C   0  0
   -6.8598    7.8793    0.0000 C   0  0
   -6.8932    6.3788    0.0000 C   0  0
   -8.2088    5.6583    0.0000 C   0  0
   -5.6100    5.6000    0.0000 N   0  0
   -5.6100    3.9400    0.0000 C   0  0
   -4.4200    3.1800    0.0000 C   0  0
   -3.2300    3.9400    0.0000 C   0  0
   -3.2300    5.6000    0.0000 C   0  0
   -4.4200    6.3700    0.0000 C   0  0
   -3.2300    2.4100    0.0000 N   0  0
   -2.0400    1.6400    0.0000 C   0  0
   -2.0400    0.0000    0.0000 C   0  0
   -3.2300   -0.7700    0.0000 N   0  0
   -3.2300   -2.2000    0.0000 C   0  0
   -1.9103   -2.9129    0.0000 O   0  0
   -4.4200   -2.9800    0.0000 C   0  0
   -4.4200   -4.9700    0.0000 C   0  0
   -5.6100   -5.8400    0.0000 C   0  0
   -2.0400   -4.9700    0.0000 C   0  0
   -0.8500   -5.8400    0.0000 C   0  0  2  0  0  0
   -0.8470   -7.3400    0.0000 C   0  0
    0.3300   -4.9700    0.0000 C   0  0  2  0  0  0
    0.3270   -3.4700    0.0000 O   0  0
    1.5200   -5.8400    0.0000 C   0  0  1  0  0  0
    1.4216   -7.3368    0.0000 C   0  0
    2.7100   -5.1900    0.0000 C   0  0  1  0  0  0
    4.0001   -5.9553    0.0000 O   0  0
    2.7100   -3.2000    0.0000 C   0  0  1  0  0  0
    1.3688   -2.5283    0.0000 C   0  0
    3.9000   -2.3100    0.0000 C   0  0  2  0  0  0
    5.2343   -3.0003    0.0000 O   0  0
    5.3042   -4.4995    0.0000 C   0  0
    4.0412   -5.3088    0.0000 C   0  0
    6.6363   -5.1890    0.0000 O   0  0
    3.9000   -0.7700    0.0000 C   0  0  2  0  0  0
    2.5824   -0.0532    0.0000 C   0  0
    5.0900    0.0000    0.0000 C   0  0  1  0  0  0
    6.3760   -0.7744    0.0000 O   0  0
    6.3479   -2.2742    0.0000 C   0  0
    5.0900    1.6400    0.0000 C   0  0
    6.2800    2.4100    0.0000 C   0  0
    6.2800    3.9400    0.0000 O   0  0
    3.9000    3.9400    0.0000 C   0  0  1  0  0  0
    4.9607    2.8793    0.0000 C   0  0
    3.9000    2.4100    0.0000 O   0  0
    2.7100    1.6400    0.0000 C   0  0
    2.7100    0.0000    0.0000 C   0  0
    4.0276   -0.7168    0.0000 C   0  0
    1.5200   -0.7700    0.0000 C   0  0
    1.5200   -2.2700    0.0000 O   0  0
    0.3300    0.0000    0.0000 C   0  0
   -0.8500   -0.7700    0.0000 C   0  0
   -0.8471   -2.2700    0.0000 O   0  0
    0.3300    1.6400    0.0000 C   0  0
   -0.8500    2.4100    0.0000 C   0  0
   -0.8500    3.9400    0.0000 N   0  0
    1.5200    2.4100    0.0000 C   0  0
    1.5200    3.9400    0.0000 C   0  0
    0.4593    5.0007    0.0000 O   0  0
   -5.7397   -2.2671    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  6
 39 40  1  0
 38 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 52 53  1  0
 53 13  1  0
 53 54  2  0
 52 55  1  0
 55 56  1  0
 56 12  1  0
 56 57  2  3
 57  8  1  0
 55 58  2  0
 58 47  1  0
 58 59  1  0
 59 44  1  0
 59 60  2  0
 17 61  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23082

> <plate>
PLATE 007

> <well>
D5

> <supplier_cmpd_name>
Rifabutin

> <ctcr_id>
5092

> <supplier_cmpd_id>
T1501

> <smiles>
CCC(C)N1CCC2(CC1)NC3=C4NC(=O)C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]5(C)Oc6c(C)c(O)c(C4=O)c(C3=N2)c6C5=O)/C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Prestw-1109,Rifabutin}

> <pdid>
PD006373

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{23874514}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 67 68  0  0  0  0            999 V2000
   21.9243   -2.6257    0.0000 Ca  0  2
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    1.3132   -8.2519    0.0000 O   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9148   -9.7490    0.0000 C   0  0
    2.6171  -10.5012    0.0000 O   0  5
    5.2149  -10.4971    0.0000 O   0  0
   -0.0031    3.0008    0.0000 N   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6044    4.4969    0.0000 C   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6017    2.9971    0.0000 O   0  0
   18.1070   -0.7459    0.0000 C   0  0
   16.8090   -1.4977    0.0000 C   0  0
   16.8116   -2.9977    0.0000 C   0  0
   15.5077   -0.7500    0.0000 C   0  0
   15.5077    0.7500    0.0000 N   0  0
   14.2087    1.5000    0.0000 C   0  0
   12.9096    0.7500    0.0000 N   0  0
   12.9096   -0.7500    0.0000 C   0  0
   11.6099   -1.5004    0.0000 C   0  0
   10.3096   -0.7525    0.0000 C   0  0
    9.0118   -1.5046    0.0000 C   0  0
    9.0142   -3.0046    0.0000 C   0  0
    7.7163   -3.7566    0.0000 F   0  0
   10.3144   -3.7525    0.0000 C   0  0
   11.6122   -3.0004    0.0000 C   0  0
   14.2087   -1.5000    0.0000 C   0  0
   14.2118   -3.0008    0.0000 C   0  0
   15.5126   -3.7494    0.0000 C   0  0
   15.5157   -5.2502    0.0000 C   0  0
   14.2179   -6.0025    0.0000 O   0  0
   16.8165   -5.9988    0.0000 C   0  0
   16.8196   -7.4996    0.0000 C   0  0
   15.5219   -8.2519    0.0000 O   0  0
   18.1204   -8.2481    0.0000 C   0  0
   18.1235   -9.7490    0.0000 C   0  0
   16.8258  -10.5012    0.0000 O   0  5
   19.4236  -10.4971    0.0000 O   0  0
   14.2056    3.0008    0.0000 N   0  0
   15.5033    3.7531    0.0000 C   0  0
   12.9047    3.7494    0.0000 S   0  0
   11.6043    4.4969    0.0000 C   0  0
   12.9016    5.2494    0.0000 O   0  0
   11.6070    2.9971    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  9 17  2  0
 17  5  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 43  1  0
 42 50  2  0
 50 38  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 40 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  2  0
 64 67  2  0
M  CHG  3   1   2  27  -1  60  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23083

> <plate>
PLATE 007

> <well>
D6

> <supplier_cmpd_name>
Rosuvastatin calcium

> <ctcr_id>
2984

> <supplier_cmpd_id>
T1510

> <smiles>
[Ca++].CC(C)c1nc(nc(c2ccc(F)cc2)c1C=CC(O)CC(O)CC([O-])=O)N(C)[S](C)(=O)=O.CC(C)c3nc(nc(c4ccc(F)cc4)c3C=CC(O)CC(O)CC([O-])=O)N(C)[S](C)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3651I14,HMS3871N03,"Rosuvastatin calcium",147098-20-2,147098202,MFCD04112702,AK-72882,AK72882,SY073043,FT-0631176,FT0631176,FT-0658240,FT0658240,S2169,"Rosuvastatin Calcium"}

> <pdid>

> <targets>
{RAAS}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{16413926}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 25  0  0  0  0            999 V2000
    1.9377   -1.2222    0.0000 O   0  0
    0.4600   -1.4800    0.0000 C   0  0
   -1.4000   -1.8100    0.0000 C   0  0
   -2.8500   -1.5200    0.0000 C   0  0
   -4.4800   -2.2100    0.0000 C   0  0
   -2.6000   -2.1800    0.0000 C   0  0
   -1.1200   -2.5800    0.0000 C   0  0
   -2.5400   -1.3600    0.0000 C   0  0
   -1.2300   -0.3200    0.0000 C   0  0
   -2.8500   -0.7400    0.0000 C   0  0
    0.4900   -0.6700    0.0000 C   0  0
   -1.2964    1.1627    0.0000 N   0  0
   -0.0293    1.9670    0.0000 C   0  0
   -0.0913    3.4665    0.0000 C   0  0
   -1.4204    4.1618    0.0000 O   0  0
    1.1758    4.2708    0.0000 N   0  0
    2.5510    3.7042    0.0000 C   0  0
    3.5093    4.8581    0.0000 C   0  0
    2.7081    6.1262    0.0000 C   0  0
    1.2545    5.7560    0.0000 C   0  0
    0.0947    6.7043    0.0000 C   0  0
   -1.0666    7.6538    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10  4  1  0
  9 11  1  0
 11  2  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 20 21  1  0
 21 22  3  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23084

> <plate>
PLATE 007

> <well>
D7

> <supplier_cmpd_name>
Vildagliptin

> <ctcr_id>
1460

> <supplier_cmpd_id>
T1502

> <smiles>
OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N4CCCC4C#N

> <pd_targets>
{DPP4,DPP8,DPP9,FAP,"DPP IV"}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily","Serine protease S9A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{"ILDAGLIPTIN (LAF237",Vildagliptin,(2R)-Vildagliptin,(2R)Vildagliptin,274901-16-5,274901165,1036959-27-9,1036959279,1-(2-((3-hydroxy-1-adamantyl)amino)acetyl)pyrrolidine-2-carbonitrile,1(2((3hydroxy1
adamantyl)amino)acetyl)pyrrolidine2carbonitrile,Vildagliptin-d7,Vildagliptind7,1133208-42-0,1133208420,SCHEMBL354910,"US8785477, Vildagliptin",SCHEMBL1082457,CHEMBL3665969,BDBM126,T1502,S3033,"Vildagl
iptin (LAF-237)"}

> <pdid>
PD007558

> <targets>
{DPP-4}

> <classes>
{Proteases}

> <pubchem_cids>
{5251896}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    6.4931   -5.2570    0.0000 C   0  0
    7.7922   -6.0070    0.0000 C   0  0
    9.0912   -5.2570    0.0000 C   0  0
    9.0912   -3.7570    0.0000 C   0  0
    7.7922   -3.0070    0.0000 C   0  0
   10.3902   -6.0070    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 10 13  1  0
  3 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 14  1  0
 24 25  2  0
 15 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23085

> <plate>
PLATE 007

> <well>
D8

> <supplier_cmpd_name>
Atovaquone

> <ctcr_id>
4182

> <supplier_cmpd_id>
T1491

> <smiles>
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW53,SCHEMBL637069,ATOVAQUONE,95233-18-4,95233184,Mepron,Wellvone,Acuvel,Atavaquone,566C80,"Mepron (antipneumocystic)",94015-53-9,94015539,cis-Atovaquone,cisAtovaquone,"BW 566C",566C,C22H19ClO3,"3
-(4-(4-chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione","3(4(4chlorophenyl)cyclohexyl)4hydroxynaphthalene1,2dione","Atovaquone (Atavaquo",Prestw-534,Atovaquone}

> <pdid>
PD055823

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{74989}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 S   0  0
    1.2948    3.7517    0.0000 O   0  0
    1.2973    2.2519    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.2459    3.1387    0.0000 C   0  0
    6.2473    4.2555    0.0000 S   0  0
    5.4946    5.5530    0.0000 C   0  0
    4.0280    5.2381    0.0000 C   0  0
    5.5522    1.6722    0.0000 C   0  0
    4.4335    0.6729    0.0000 O   0  0
    6.9776    1.2024    0.0000 O   0  0
    7.2841   -0.2660    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23086

> <plate>
PLATE 007

> <well>
D9

> <supplier_cmpd_name>
GSK0660

> <ctcr_id>
11574

> <supplier_cmpd_id>
T2674

> <smiles>
COc1c(ccc(c1)Nc1ccccc1)NS(=O)(=O)c1c(scc1)C(=O)OC

> <pd_targets>
{PPARD}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism","Regulation of pyruvate dehydrogenase (PDH) complex
"}

> <broad_targets>
{PPARD}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{GSK0660,1014691-61-2,1014691612,"GSK 0660",GSK-0660,"methyl 3-((4-anilino-2-methoxyphenyl)sulfamoyl)thiophene-2-carboxylate","methyl 3((4anilino2methoxyphenyl)sulfamoyl)thiophene2carboxylate",CHEMBL5
92652,MFCD12828770,C19H18N2O5S2,GTPL3441,SCHEMBL14970321,CHEBI:94813,AOB2503,DTXSID10673163,EX-A768,EXA768,QCR-147,QCR147,HMS3413N06,HMS3677,T2674}

> <pdid>
PD017478

> <targets>
{PPAR¦Â,PPAR¦Ä}

> <classes>
{Metabolism}

> <pubchem_cids>
{46233311}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
   -4.2021   -5.7042    0.0000 C   0  0
   -2.7021   -5.7095    0.0000 C   0  0
   -1.9555   -7.0115    0.0000 O   0  0
   -0.4547   -7.0168    0.0000 C   0  0
    0.2973   -5.7189    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5453   -7.0213    0.0000 C   0  0
    1.7933   -8.3192    0.0000 C   0  0
    0.2933   -8.3170    0.0000 C   0  0
   -0.4563   -9.6172    0.0000 O   0  0
    0.2935  -10.9163    0.0000 C   0  0
    2.5498   -4.4223    0.0000 C   0  0  1  0  0  0
    4.0506   -4.4280    0.0000 C   0  0
    4.7969   -5.7301    0.0000 S   0  0
    5.5422   -7.0318    0.0000 C   0  0
    6.2969   -5.7357    0.0000 O   0  0
    4.0424   -7.0265    0.0000 O   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8964    0.7545    0.0000 C   0  0
   -5.1996   -1.4928    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  2  0
 30 21  1  0
 30 31  1  0
 31 18  1  0
 31 32  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23087

> <plate>
PLATE 007

> <well>
D10

> <supplier_cmpd_name>
Apremilast

> <ctcr_id>
7552

> <supplier_cmpd_id>
T2923

> <smiles>
CCOc1cc(ccc1OC)[C@@H](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O

> <pd_targets>
{PDE4B,PDE4D,PDE4A,PDE4C,PDE4}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 4B","Phosphodiesterase 4D","Phosphodiesterase 4A","Phosphodiesterase 4C"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","DARPP-32 events"}

> <broad_targets>
{PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Apremilast,608141-41-9,608141419,OTEZLA,CC-10004,CC10004,"CC 10004","Apremilast (CC-10004)","Apremilast (CC10004)",UNII-UP7QBP99PN,UNIIUP7QBP99PN,CHEBI:78540,UP7QBP99PN,CHEMBL514800,C22H24N2O7S,"Apre
milast (USAN:INN)",apremilastum,MFCD18782607,"HSDB 8221","Otezla (TN)","Apremilast (JAN/USAN)",Ap,S8034}

> <pdid>
PD009329

> <targets>
{PDE}

> <classes>
{}

> <pubchem_cids>
{11561674}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    4.4165   -3.9867    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.2984   -4.3347    0.0000 C   0  0
    0.8163   -5.3384    0.0000 N   0  0
    2.1153   -4.5884    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    6.3509   -2.2515    0.0000 C   0  0
    7.3549   -3.3660    0.0000 C   0  0
    8.8220   -3.0539    0.0000 C   0  0
    9.2853   -1.6273    0.0000 C   0  0
    8.2815   -0.5127    0.0000 C   0  0
    6.8143   -0.8248    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
 15 11  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23088

> <plate>
PLATE 007

> <well>
D11

> <supplier_cmpd_name>
NLG919

> <ctcr_id>
6717

> <supplier_cmpd_id>
T1806

> <smiles>
OC(CC1c2ccccc2c3cncn13)C4CCCCC4

> <pd_targets>
{IDO1,CYP3A4,CYP2D6,CYP2B6,TDO2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 2B","Cytochrome P450 3A4"
,"Cytochrome P450 2D6","Cytochrome P450 2B6"}

> <pathway_chembl>
{Enzymes,"1.13.11.- Dioxygenases","Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Metabolism of lipids","Biological oxidations","Tryptophan catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Fu
nctionalization of compounds","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SPMs","CYP2E1 react
ions"}

> <broad_targets>
{IDO1}

> <broad_moa>
{"indoleamine 2","3-dioxygenase inhibitor"}

> <synonyms>
{NLG919,1402836-58-1,1402836581,"1-cyclohexyl-2-(5H-imidazo(5,1-a)isoindol-5-yl)ethanol","1cyclohexyl2(5Himidazo(5,1a)isoindol5yl)ethanol","1-Cyclohexyl-2-(5H-imidazo-(5,1-a)isoindol-5-yl)ethanol","1C
yclohexyl2(5Himidazo(5,1a)isoindol5yl)ethanol",CHEMBL3629569,MFCD26142661,"NLG919 (GDC-0919)","NLG919 (GDC0919)","alpha-Cyclohexyl-5H-imidazo(5,1-a)isoindole-5-ethanol","alphaCyclohexyl5Himidazo(5,1a)
isoindole5ethanol",5H-Imidazo,5HImidazo,T1806,S7111}

> <pdid>
PD010617

> <targets>
{IDO}

> <classes>
{Metabolism}

> <pubchem_cids>
{66558287}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6005    1.4982    0.0000 C   0  0
   -1.3027    2.2087    0.0000 C   0  0
   -1.3052    3.7087    0.0000 C   0  0
   -2.6055    4.4565    0.0000 O   0  0
   -3.9032    3.7044    0.0000 C   0  0
   -3.9007    2.2044    0.0000 C   0  0
   -3.8991    0.7459    0.0000 C   0  0
   -5.2005    1.4935    0.0000 N   0  0
   -6.4991    0.7411    0.0000 C   0  0
   -6.4964   -0.7589    0.0000 O   0  0
   -7.8005    1.4887    0.0000 C   0  0
   -9.0995    0.7387    0.0000 C   0  0
  -10.3986    1.4885    0.0000 C   0  0
  -10.3988    2.9885    0.0000 C   0  0
  -11.6971    3.7415    0.0000 N   0  0
  -11.6951    5.2423    0.0000 C   0  0
  -10.3948    5.9902    0.0000 O   0  0
  -12.9934    5.9953    0.0000 C   0  0
  -13.1314    7.4761    0.0000 O   0  0
  -14.5987    7.7878    0.0000 C   0  0
  -15.3485    6.4887    0.0000 C   0  0
  -14.3447    5.3741    0.0000 C   0  0
   -9.0998    3.7387    0.0000 C   0  0
   -7.8007    2.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 22 31  1  0
 31 32  2  0
 32 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23089

> <plate>
PLATE 007

> <well>
E2

> <supplier_cmpd_name>
JW55

> <ctcr_id>
8262

> <supplier_cmpd_id>
T1807

> <smiles>
COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3

> <pd_targets>
{TNKS,TNKS2}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

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

> <broad_targets>
{TNKS,TNKS2}

> <broad_moa>
{"tankyrase inhibitor"}

> <synonyms>
{664993537,jw55,"JW 55",JW-55,JW55,CHEMBL3753077,C25H26N2O5,"JW55 Inhibitor",QCR-64,QCR64,SCHEMBL1896657,CHEBI:95068,AOB1062,DTXSID60387940,EX-A274,EXA274,SYN5186,HMS1591J12,HMS3426G05,BCP08451,ZINC94
58454,3754AH,BDBM50136777,MFCD03863265,s6745,STK774983,AKOS001733937,C,T1807,4514,16260}

> <pdid>
PD003429

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2946601}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -6.4899   -5.2666    0.0000 C   0  0
   -6.6352   -3.7864    0.0000 C   0  0
   -8.1040   -3.4820    0.0000 C   0  0
   -8.8474   -4.7848    0.0000 S   0  0
   -7.8381   -5.8944    0.0000 C   0  0
   -1.2820   -8.2493    0.0000 S   0  0
   -1.2773   -9.7493    0.0000 O   0  0
    0.0193   -8.9955    0.0000 O   0  0
    0.0156   -7.4953    0.0000 N   0  0
    1.3180   -8.2412    0.0000 C   0  0
    2.7387   -8.1936    0.0000 C   0  0
    1.9905   -9.4936    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 16 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 29  1  0
  9 32  2  0
 32  5  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23090

> <plate>
PLATE 007

> <well>
E3

> <supplier_cmpd_name>
AGI-6780

> <ctcr_id>
7917

> <supplier_cmpd_id>
T1809

> <smiles>
FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IDH2}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{GI678,AGI-6780,AGI6780,1432660-47-3,1432660473,"AGI 6780",MLS006011046,CHEMBL3392845,SCHEMBL15702521,AOB2268,C21H18F3N3O3S2,DTXSID50744321,EX-A356,EXA356,QCR-283,QCR283,BDBM339679,HMS3653I21,HMS3744K
17,HMS3865L13,BCP07383,2198AH,FD5013,MFCD26097285,NSC781409,s7241,US10202339,T1809,S7241}

> <pdid>
PD010385

> <targets>
{Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{71299339}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.6608    1.8315    0.0000 O   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1250    4.3735    0.0000 O   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    7.5954   -3.5619    0.0000 C   0  0
    7.1272   -2.1368    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1010    3.7329    0.0000 F   0  0
   -7.7943    1.4876    0.0000 F   0  0
   -9.0957    2.2331    0.0000 F   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
 16 17  2  0
 17  6  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  2  0
 32 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23091

> <plate>
PLATE 007

> <well>
E4

> <supplier_cmpd_name>
Tiplaxtinin

> <ctcr_id>
11429

> <supplier_cmpd_id>
T2030

> <smiles>
OC(=O)C(=O)c1cn(Cc2ccccc2)c2c1cc(cc2)c1ccc(OC(F)(F)F)cc1

> <pd_targets>
{SERPINE1}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SMAD2/SMAD3:SMAD4 heterotrimer regula
tes transcription"}

> <broad_targets>
{SERPINE1}

> <broad_moa>
{"plasminogen activator inhibitor"}

> <synonyms>
{Tiplaxtinin,393105-53-8,393105538,Tiplasinin,PAI-039,PAI039,"PAI 039",Tiplaxtinin(PAI-039),Tiplaxtinin(PAI039),UNII-L396QIB983,UNIIL396QIB983,PAI-039;Tiplasinin,PAI039;Tiplasinin,CHEMBL325441,L396QIB
983,"2-(1-benzyl-5-(4-(trifluoromethoxy)phenyl)indol-3-yl)-2-oxoacetic acid","2(1benzyl5(4(trifluoromethoxy)phenyl)indol3yl)2oxoacetic acid",2-(1-benzyl-5-(4-(trifluoromethoxy)p,2(1benzyl5(4(trifluoro
methoxy)p,T2030}

> <pdid>
PD012610

> <targets>
{PAI-1}

> <classes>
{Metabolism}

> <pubchem_cids>
{6450819}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.4010    1.4751    0.0000 C   0  0  1  0  0  0
  -11.6971    0.7183    0.0000 N   0  0
  -13.0010    1.4616    0.0000 C   0  0
  -13.0088    2.9615    0.0000 O   0  0
  -14.2970    0.7048    0.0000 O   0  0
  -15.6009    1.4480    0.0000 C   0  0  1  0  0  0
  -16.8970    0.6913    0.0000 C   0  0
  -18.2009    1.4345    0.0000 C   0  0
  -19.5040    2.1773    0.0000 N   0  0
  -15.6118    2.9488    0.0000 C   0  0
  -16.9158    3.6902    0.0000 C   0  0
  -10.4088    2.9751    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  3  0
 27 31  1  0
 31 32  1  0
 22 33  1  1
  7 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23092

> <plate>
PLATE 007

> <well>
E5

> <supplier_cmpd_name>
AVN944

> <ctcr_id>
11727

> <supplier_cmpd_id>
T1979

> <smiles>
c1(ocnc1)c1c(cc(cc1)NC(=O)Nc1cc(ccc1)[C@@H](NC(=O)O[C@@H](CC#N)CC)C)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IMPDH1,IMPDH2}

> <broad_moa>
{"inosine monophosphate dehydrogenase inhibitor"}

> <synonyms>
{AVN-944,AVN944,297730-17-7,297730177,"AVN 944",UNII-I3NPL1V48Q,UNIII3NPL1V48Q,I3NPL1V48Q,501345-02-4,501345024,CHEMBL3349001,SCHEMBL19784823,AOB5557,DTXSID80183921,EX-A778,EXA778,ZINC3963015,MFCD2220
0574,NSC767601,CS-3427,CS3427,NSC-767601,NCGC00345803-01,NCGC0034580301,NCGC00345803-05,NCGC0034580305,AS-16899,AS16899,HY-13560,HY13560,A13652,T1979}

> <pdid>
PD056009

> <targets>
{IMPDH,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{9918559}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0020    3.0008    0.0000 N   0  0
   -1.3030    3.7490    0.0000 C   0  0
   -2.6020    2.9972    0.0000 C   0  0
   -3.9034    3.7432    0.0000 C   0  0
   -5.2002    2.9892    0.0000 C   0  0
   -5.1955    1.4892    0.0000 C   0  0
   -3.8942    0.7432    0.0000 C   0  0
   -2.5975    1.4972    0.0000 C   0  0
   -6.4929    0.7348    0.0000 C   0  0
   -7.7955    1.4787    0.0000 C   0  0
   -9.0911    0.7227    0.0000 C   0  0
   -9.0841   -0.7773    0.0000 C   0  0
   -7.7816   -1.5212    0.0000 C   0  0
   -6.4860   -0.7652    0.0000 C   0  0
  -10.3788   -1.5364    0.0000 N   0  0
  -10.3696   -3.0364    0.0000 C   0  0
  -11.6826   -0.7948    0.0000 C   0  0
    1.2969    3.7525    0.0000 C   0  0
    1.2949    5.2525    0.0000 O   0  0
    2.5979    3.0043    0.0000 C   0  0
    3.8973    3.7538    0.0000 C   0  0
    5.1961    3.0033    0.0000 C   0  0
    5.1955    1.5033    0.0000 C   0  0
    3.8962    0.7537    0.0000 C   0  0
    2.5975    1.5042    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 13 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23093

> <plate>
PLATE 007

> <well>
E6

> <supplier_cmpd_name>
Fexaramine

> <ctcr_id>
11728

> <supplier_cmpd_id>
T2015

> <smiles>
COC(=O)/C=C/c1cc(ccc1)N(Cc1ccc(cc1)c1ccc(cc1)N(C)C)C(=O)C1CCCCC1

> <pd_targets>
{NR1H4}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hydroxycholeste
rol"}

> <broad_targets>
{NR1H4}

> <broad_moa>
{"FXR agonist"}

> <synonyms>
{Fexaramine,574013-66-4,574013664,UNII-WTG9GFA65U,UNIIWTG9GFA65U,WTG9GFA65U,CHEMBL192966,CHEBI:80003,FEX,C32H36N2O3,GTPL2744,"Fexaramine, >=98 (HPLC)",SCHEMBL17083218,AOB5017,HMS3413H09,HMS3677H09,BCP
15784,EX-A2246,EXA2246,3671AH,BDBM50167161,MFCD09971007,ZINC13831232,AKOS02445,T2015}

> <pdid>
PD007878

> <targets>
{FXR,Autophagy}

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

> <pubchem_cids>
{5326713}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8976   -0.7500    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8982   -2.2498    0.0000 O   0  0
    2.5997   -3.0012    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    4.5730   -5.0035    0.0000 C   0  0
    5.3202   -3.7029    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  5  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  1  0
 19 20  2  0
 20  8  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23094

> <plate>
PLATE 007

> <well>
E7

> <supplier_cmpd_name>
SB-3CT

> <ctcr_id>
11432

> <supplier_cmpd_id>
T2009

> <smiles>
O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1

> <pd_targets>
{MMP8,MMP7,MMP2,MMP9,MMP14,MMP3,ADAM17}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M10A subfamily","Metallo protease M12B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Extracellular matrix organization","Signal Transduction","Developmental Biology",Disease,"Degradation of the extracellular matrix","Signaling by Nuclear Receptors","Nervous system development","Sign
aling by GPCR","Infectious disease","Activation of Matrix Metalloproteinases","ESR-mediated signaling","Axon guidance","GPCR downstream signalling","Leishmania infection","Extra-nuclear estrogen signa
ling","EPH-Ephrin signaling","G alpha (q) signalling events","Leishmania parasite growth and survival","EPH-ephrin mediated repulsion of cells","Gastrin-CREB signalling pathway via PKC and MAPK","Anti
-inflammatory response favouring Leishmania parasite infection","EGFR Transactivation by Gastrin","CD163 mediating an anti-inflammatory response"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{B3C,SB-3CT,SB3CT,292605-14-2,292605142,2-((4-phenoxyphenylsulfonyl)methyl)thiirane,2((4phenoxyphenylsulfonyl)methyl)thiirane,2-((4-phenoxyphenyl)sulfonylmethyl)thiirane,2((4phenoxyphenyl)sulfonylmeth
yl)thiirane,"SB 3CT",CHEMBL483857,2-(((4-Phenoxyphenyl)sulfonyl)methyl)thiirane,2(((4Phenoxyphenyl)sulfonyl)methyl)thiirane,"Thiirane, 2-(((4-phenoxyphenyl)sulfonyl)methyl)-","Thiirane, 2(((4phenoxyph
enyl)sulfonyl)methyl)",2-((4-PHENOXYBEN,2((4PHENOXYBEN,T2009}

> <pdid>
PD010318

> <targets>
{MMP-2,MMP-9}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{9883002}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0127    6.0039    0.0000 F   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 Br  0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  5  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23095

> <plate>
PLATE 007

> <well>
E8

> <supplier_cmpd_name>
Ponalrestat

> <ctcr_id>
11729

> <supplier_cmpd_id>
T2013

> <smiles>
OC(=O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12

> <pd_targets>
{LEF,AKR1B1,AKR1A1,KMT2A,MEN1,HSD17B10,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Protease,Oxidoreductase,Reader,"Cytochrome P450","Metallo protease",Bromodomain,"Cytochrome P450 family 1","Metallo protease MAE clan","Cytochrome P450 family 1A","Metal
lo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Uptake and actions of bacterial toxins","Metabolism of steroids","P
hase II - Conjugation of compounds","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Uptake and function of anthrax toxins","Metabolism of steroid hormones","Glutathi
one conjugation","Cytochrome P450 - arranged by substrate type","Pregnenolone biosynthesis",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"aldose reductase inhibitor"}

> <synonyms>
{PONALRESTAT,statil,72702-95-5,72702955,UNII-2CV0A5G64E,UNII2CV0A5G64E,"2-(3-(4-bromo-2-fluorobenzyl)-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid","2(3(4bromo2fluorobenzyl)4oxo3,4dihydrophthalazin1yl
)acetic acid","ICI 128,436",CHEMBL7679,2CV0A5G64E,"2-(3-((4-bromo-2-fluorophenyl)methyl)-4-oxophthalazin-1-yl)acetic acid","2(3((4bromo2fluorophenyl)methyl)4oxophthalazin1yl)acetic acid",NCGC0002482,T
2013,Ponalrestat}

> <pdid>
PD014114

> <targets>
{"Aldose reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{5278}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 N   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -13.0060    2.9804    0.0000 N   0  0
  -14.3081    3.7267    0.0000 C   0  0
  -15.6095    4.4726    0.0000 N   0  0
  -14.2989    0.7273    0.0000 N   0  0
  -15.6002    1.4750    0.0000 C   0  0
  -16.8993    0.7251    0.0000 C   0  0
  -18.1984    1.4750    0.0000 C   0  0
  -18.1984    2.9750    0.0000 N   0  0
  -16.8994    3.7251    0.0000 C   0  0
  -15.6003    2.9751    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  3  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  5 25  1  0
 25 26  2  0
 26  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23096

> <plate>
PLATE 007

> <well>
E9

> <supplier_cmpd_name>
CHS 828

> <ctcr_id>
8252

> <supplier_cmpd_id>
T1998

> <smiles>
Clc1ccc(OCCCCCCN=C(NC#N)Nc2ccncc2)cc1

> <pd_targets>
{NAMPT,CYP2D6,CYP2C19,CYP2C9,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 2D6","Cytochrome P4
50 2C19","Cytochrome P450 2C9","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Biological oxidations","Metabolism of lipids","Metabolism of water-soluble vitamins and cofactors","Phase I - Functionalization of compounds","Biosy
nthesis of specialized proresolving mediators (SPMs)","Nicotinate metabolism","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Nicotinamide salvaging",Xenobiotics,"Bi
osynthesis of maresins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHS-828,GMX1778,"CHS 828",CHS828,"GMX 1778",UNII-8LAP87DNSZ,GMX-1778,"GMX1778 (CHS828)",GMX1778(CHS-828),8LAP87DNSZ,2-(6-(4-chlorophenoxy)hexyl)-1-cyano-3-pyridin-4-ylguanidine,"Guanidine, N-(6-(4-ch
lorophenoxy)hexyl)-N'-cyano-N''-4-pyridinyl-",CHEMBL17289,1-(6-(4-chlorophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine,N-(6-(4-Chlorophenoxy)hexyl)-N'-cyano-N''-4-pyridinylguanidine,N-Cyano-N'-(6-(p
-chlorophenoxy)hexyl)-N-(4-pyridyl)guanidine,(E)-1-(6-(4-chlorophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine,SCHEMBL504150,SCHEMBL12083293,SCHEMBL16312347,BDBM81396,CHEBI:95016,DTXSID20942059,EX-A7
13,BCP15158,"GMX1778? CHS-828",3544AH,BDBM50435350,MFCD03700766,s8117,ZINC13282570,AKOS026750302,AKOS028109359,AKOS032960393,"CHS-828; GMX-1778",N''-(6-(4-Chlorophenoxy)hexyl)-N-cyano-N'-pyridin-4(1H)
-ylideneguanidine,CCG-268319,CS-3852,DB12980,NCGC00345782-01,AC-32882,AK198948,AS-71873,HY-10079,FT-0700257,A12515,J-012977,BRD-K47335880-001-01-3,Q27166775,1-(6-(4-Chlorophenoxy)hexyl)-3-cyano-2-pyri
din-4-ylguanidine,N'-(6-(4-chlorophenoxy)hexyl)-N-cyano-N''-(pyridin-4-yl)guanidine,N-(6-(4-chlorophenoxy)-hexyl)-N'-cyano-N''-(4-pyridyl)-guanidine,"N-(6-(4-chlorophenoxy)hexyl)-N'-cyano-N''-4-pyridy
l guanidine",11021}

> <pdid>
PD003648

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{148198}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4930   -3.7570    0.0000 N   0  0
   -7.8464   -3.1403    0.0000 N   0  0
   -8.8465   -4.2582    0.0000 C   0  0
   -8.0924   -5.5548    0.0000 C   0  0
   -6.6262   -5.2383    0.0000 C   0  0
   -3.9015    0.7475    0.0000 F   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1020    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  1  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  9 19  1  0
  4 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23097

> <plate>
PLATE 007

> <well>
E10

> <supplier_cmpd_name>
TAK-063

> <ctcr_id>
11731

> <supplier_cmpd_id>
T1745

> <smiles>
c1(c(=O)c(cn(n1)c1c(cc(cc1)n1nccc1)F)OC)c1n(ncc1)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PDE10A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{AK06,TAK-063,TAK063,Balipodect,1238697-26-1,1238697261,"TAK 063",UNII-6650W303H0,UNII6650W303H0,6650W303H0,3wym,"Balipodect (INN)","Balipodect (USAN)","Balipodect (WHO-DD)","Balipodect (WHODD)","Bali
podect (USAN/INN)","Balipodect (USAN:INN)",SCHEMBL518714,CHEMBL3989972,EX-A568,EXA568,HMS3886P10,BCP14040,MFCD2838,T1745}

> <pdid>
PD016485

> <targets>
{PDE10A}

> <classes>
{Metabolism}

> <pubchem_cids>
{46848915}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4930   -3.7570    0.0000 C   0  0
   -7.8464   -3.1403    0.0000 N   0  0
   -8.8465   -4.2582    0.0000 N   0  0
   -8.0924   -5.5548    0.0000 N   0  0
   -6.6262   -5.2383    0.0000 N   0  0
   -8.6982   -6.9271    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    2.7343    2.9815    0.0000 C   0  0
    4.2010    3.2957    0.0000 C   0  0  1  0  0  0
    4.9530    1.9978    0.0000 O   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.2566   -0.5870    0.0000 O   0  0
    4.8053    4.6666    0.0000 C   0  0
    3.9200    5.8775    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 17 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 22 26  1  6
 26 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23098

> <plate>
PLATE 007

> <well>
E11

> <supplier_cmpd_name>
Torezolid

> <ctcr_id>
11197

> <supplier_cmpd_id>
T1747

> <smiles>
c1c(ccc(c1F)c1ccc(nc1)c1nnn(n1)C)N1C[C@@H](OC1=O)CO

> <pd_targets>
{MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{Tedizolid,Torezolid,856866-72-3,856866723,TR-700,TR700,Sivextro,DA-7157,DA7157,"Da 7157",UNII-97HLQ82NGL,UNII97HLQ82NGL,"TR 700",CHEBI:82717,97HLQ82NGL,"Tedizolid (USAN:INN)","previously torezolid","
torezolid; Sivextro","Tedizolid (USAN/INN)",SCHEMBL440398,CHEMBL1257051,GTPL10865,DT,T1747}

> <pdid>
PD012720

> <targets>
{MAO-A,MAO-B}

> <classes>
{Metabolism}

> <pubchem_cids>
{11234049}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -5.2011    2.9977    0.0000 Cl  0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -0.0038    5.9973    0.0000 N   0  3
    1.2945    5.2460    0.0000 O   0  0
   -0.0017    7.4973    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  27   1  29  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23099

> <plate>
PLATE 007

> <well>
F2

> <supplier_cmpd_name>
AL082D06

> <ctcr_id>
11732

> <supplier_cmpd_id>
T1749

> <smiles>
CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1c(Cl)ccc(c1)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{256925-03-8,256925038,"256925 03 8",AL082D06,TCMDC-124088,TCMDC124088,"TCMDC 124088","4,4'-((2-chloro-5-nitrophenyl)methylene)bis(N,N-dimethylaniline)","4,4'((2chloro5nitrophenyl)methylene)bis(N,Ndim
ethylaniline)","4,4' ((2 chloro 5 nitrophenyl)methylene)bis(N,N dimethylaniline)",CHEMBL587478,SCHEMBL6556764,DTXSID00431355,EX-A877,EXA877,"EX A877",BCP28760,MFCD00100145,s6608,ZINC33969274,AKOS02675
0194,CS-3964,CS3964,"CS 3964","AL 082D06(D-06)","AL 082D06(D06)","AL 082D06(D 06)",A,T1749}

> <pdid>
PD055912

> <targets>
{"Glucocorticoid Receptor"}

> <classes>
{Metabolism}

> <pubchem_cids>
{9822799}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5942   -7.8772    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
  3 17  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23100

> <plate>
PLATE 007

> <well>
F3

> <supplier_cmpd_name>
KNK437

> <ctcr_id>
11578

> <supplier_cmpd_id>
T2444

> <smiles>
C1CN(C(=O)/C/1=C/c1cc2c(cc1)OCO2)C=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KNK437,218924-25-5,218924255,"1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-","1Pyrrolidinecarboxaldehyde, 3(1,3benzodioxol5ylmethylene)2oxo",KNK-437,ZINC7508,"(3E)-3-(1,3-Benz
odioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde","(3E)3(1,3Benzodioxol5ylmethylidene)2oxopyrrolidine1carbaldehyde",3-((2H-1,3((2H1,3-benzodioxol-5-yl)methylidene)-2-oxopyrrolidine-1-carb,3ben
zodioxol5yl)methylidene)2oxopyrrolidine1carb,T2444}

> <pdid>
PD015683

> <targets>
{HSP105,HSP40,HSP72,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46195007}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23101

> <plate>
PLATE 007

> <well>
F4

> <supplier_cmpd_name>
PFK-015

> <ctcr_id>
11733

> <supplier_cmpd_id>
T2455

> <smiles>
C(=O)(/C=C/c1nc2c(cc1)cccc2)c1ccncc1

> <pd_targets>
{PFKFB3}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,Phosphatases,"Sugar phosphatases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis,"Regulation of glycolysis by fructose 2","6-bisphosphate metabolism"}

> <broad_targets>
{PFKFB3}

> <broad_moa>
{"phosphofructokinase inhibitor"}

> <synonyms>
{FK01,PFK-015,PFK015,4382-63-2,4382632,PFK15,1-(Pyridin-4-yl)-3-(quinolin-2-yl)prop-2-en-1-one,1(Pyridin4yl)3(quinolin2yl)prop2en1one,CHEMBL3105836,(E)-1-pyridin-4-yl-3-quinolin-2-ylprop-2-en-1-one,(E
)1pyridin4yl3quinolin2ylprop2en1one,1-(4-Pyridinyl)-3-(2-quinolinyl)-2-propen-1-one,1(4Pyridinyl)3(2quinolinyl)2propen1one,"PFK 15",SCHEMBL2702934,SCHEMBL16534534,AOB4632,SYN521,T2455}

> <pdid>
PD010364

> <targets>
{Autophagy,PFKFB3}

> <classes>
{Metabolism,Autophagy}

> <pubchem_cids>
{25142799}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 S   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
   -9.0964   -0.7636    0.0000 O   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6990    0.7318    0.0000 C   0  0
  -13.0003    1.4796    0.0000 C   0  0
  -14.2993    0.7296    0.0000 C   0  0
  -15.5984    1.4796    0.0000 C   0  0
  -15.5984    2.9796    0.0000 C   0  0
  -14.2994    3.7296    0.0000 C   0  0
  -13.0004    2.9796    0.0000 C   0  0
   -6.4995   -0.7599    0.0000 C   0  0
   -7.7983   -1.5103    0.0000 Cl  0  0
   -6.4992   -2.2599    0.0000 Cl  0  0
   -5.2004   -1.5099    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 10 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23102

> <plate>
PLATE 007

> <well>
F5

> <supplier_cmpd_name>
Sal003

> <ctcr_id>
7886

> <supplier_cmpd_id>
T2417

> <smiles>
Clc1ccc(NC(=S)NC(NC(=O)C=Cc2ccccc2)C(Cl)(Cl)Cl)cc1

> <pd_targets>
{RORC,NPSR1,CYP2C9,LMNA,CYP2C19,KMT2A,MEN1,SKA,CYP1A2,MAPT,FTL,CYP3A4,CYP2D6}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Other nuclear protein","Epigenetic regulator","Other cytosolic protein","Unclassified protein","Nuclear receptor","Family A G protein-coupled recept
or","Cytochrome P450",Reader,Kinase,Protease,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 1","Cysteine prote
ase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cysteine protease CA cl
an","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P45
0 1A1","Cysteine protease C1A family","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","1F. Retinoic acid-related orphans","Neuropeptide S receptor","CYP2 family: drug metabolising subset","CY
P1 family","CYP3 family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,Metabolism,"Cell Cycle","Neuronal System","Vesicle-mediated transport","RNA Polymerase II Transcription","Infectious disease","Biological oxidations",Mitotic
,"Transmission across Chemical Synapses","Membrane Trafficking","Metabolism of lipids","Generic Transcription Pathway","Leishmania infection","Phase I - Functionalization of compounds","M Phase","Neur
otransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Transcriptional regulation by RUNX3","Le
ishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle 
Biogenesis","Biosynthesis of DHA-derived SPMs","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase",
"Post NMDA receptor activation events","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can b
e N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{EIF2A}

> <broad_moa>
{"eukaryotic translation initiation factor inhibitor"}

> <synonyms>
{SCHEMBL16345219,HMS3653J03,HMS3674I09,AKOS026750474,MCULE-9150747950,MCULE9150747950,AK547038,DA-47669,DA47669,FT-0771509,FT0771509,SW219776-1,SW2197761,T2417,S7437,Sal003}

> <pdid>
PD010315

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2829966}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  3
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  5
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 S   0  0
    1.2948    3.7517    0.0000 O   0  0
    1.2973    2.2519    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1939    3.0097    0.0000 C   0  0
    6.4914    3.7624    0.0000 C   0  0
    6.4883    5.2624    0.0000 C   0  0
    5.1877    6.0097    0.0000 C   0  0
    3.8902    5.2570    0.0000 C   0  0
    5.1846    7.5097    0.0000 Cl  0  0
    5.1970    1.5097    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 16 22  1  0
M  CHG  2   8   1  10  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23103

> <plate>
PLATE 007

> <well>
F6

> <supplier_cmpd_name>
FH535

> <ctcr_id>
11580

> <supplier_cmpd_id>
T2413

> <smiles>
Cc1c(ccc(c1)[N+](=O)[O-])NS(=O)(=O)c1c(ccc(c1)Cl)Cl

> <pd_targets>
{SLC9A3R1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PPARD,PPARG}

> <broad_moa>
{"PPAR receptor antagonist","WNT signaling inhibitor"}

> <synonyms>
{FH535,108409-83-2,108409832,"2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide","2,5dichloroN(2methyl4nitrophenyl)benzenesulfonamide","beta-Catenin/Tcf Inhibitor, FH535","betaCatenin/Tcf Inhi
bitor, FH535",FH-535,"N-(2-Methyl-4-nitrophenyl)-2,5-dichlorobenzenesulfonamide","N(2Methyl4nitrophenyl)2,5dichlorobenzenesulfonamide","FH 535",C13H10Cl2N2O4S,CHEMBL2363137,2,5-dichloro-N-(2-methyl-4-
ni,5dichloroN(2methyl4ni,T2413}

> <pdid>
PD010299

> <targets>
{PPAR¦Ã,PPAR¦Ä,Wnt/¦Â-catenin,PPAR,Wnt,²-catenin}

> <classes>
{Cytoskeletal Signaling,Metabolism,Stem Cells,Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{3463933}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    7.7858   -9.1806    0.0000 N   0  0
    6.3110   -8.9071    0.0000 C   0  0
    5.3370  -10.0479    0.0000 O   0  0
    5.8106   -7.4921    0.0000 C   0  0
    6.7829   -6.3499    0.0000 C   0  0
    6.2798   -4.9368    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    4.3352   -7.2212    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 20 10  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  2  0
 30 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23104

> <plate>
PLATE 007

> <well>
F7

> <supplier_cmpd_name>
D 4476

> <ctcr_id>
2337

> <supplier_cmpd_id>
T2449

> <smiles>
NC(=O)c1ccc(cc1)c2[nH]c(c3ccccn3)c(n2)c4ccc5OCCOc5c4

> <pd_targets>
{CSNK1A1,CSNK1D,MAPK14,CKA1,CSNK1E,PRKD1,CSNK1G1,CSNK1G2,TGFBR1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CK1 protein kinase group","CMGC protein kinase group","CAMK protein kinase group","TKL protein kinase group","CK1 protein kinase CK1 family","CMGC protein kinase MAPK 
family","CMGC protein kinase CK subfamily","CAMK protein kinase PKD family","TKL protein kinase STKR family","CMGC protein kinase p38 subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CK1: Casein kinase 1","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor ki
nases","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","Protein kinase D (PKD) family","TKL: Tyrosine kinase-like","p38 subfamily","Receptor serine/threonine kinase (R
STK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Cell Cycle","Immune System",Metabolism,"Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Innate Immune System","Metabolism of lipids","Signaling by 
WNT in cancer","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Sphingolipid metabolism","Signaling by TGF-beta Receptor Complex in Cancer","Signaling by AMER1 mutants","G2/M Transition","Toll 
Like Receptor 5 (TLR5) Cascade","Sphingolipid de novo biosynthesis","Loss of Function of SMAD2/3 in Cancer","Truncations of AMER1 destabilize the destruction complex","Centrosome maturation","MyD88 ca
scade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","L
oss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{301836-43-1,301836431,D4476,"CK1 Inhibitor","casein kinase I inhibitor","D 4476",D-4476,"Casein Kinase I Inhibitor, D4476",CHEMBL410456,C23H18N4O3,K00227,MLS006010815,SCHEMBL373737,"InSolution&trade;
 Casein Kinase I Inhibitor, D4476",GTPL5940,SCHEMBL22857113,T2449,"EMD 218696",SY-D4476,2902,218696}

> <pdid>
PD012959

> <targets>
{"Casein Kinase 1",CK1}

> <classes>
{}

> <pubchem_cids>
{6419753}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.3532    3.3674    0.0000 O   0  0
   -6.8167    0.8256    0.0000 O   0  0
   -4.4166    3.9866    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23105

> <plate>
PLATE 007

> <well>
F8

> <supplier_cmpd_name>
PD 151746

> <ctcr_id>
11734

> <supplier_cmpd_id>
T2493

> <smiles>
c1cc2c(cc1F)c(c[nH]2)/C=C(/C(=O)O)\S

> <pd_targets>
{CAPN2,CAPN1}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C2: Calpain"}

> <pathway_reactome>
{Disease,"Diseases of programmed cell death","Neurodegenerative Diseases","Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"pd 151746",179461-52-0,179461520,PD-151746,PD151746,"3-(5-Fluoro-3-indolyl)-2-mercapto-(Z)-2-propenoic Acid","3(5Fluoro3indolyl)2mercapto(Z)2propenoic Acid","3-(5-Fluoro-3-indolyl)-2-mercapto-2-prop
enoic Acid","3(5Fluoro3indolyl)2mercapto2propenoic Acid","(Z)-3-(5-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid","(Z)3(5fluoro1Hindol3yl)2sulfanylprop2enoic acid",3-(5-fluoro-1H-indol-3-yl)-2,3(5
fluoro1Hindol3yl)2,T2493,"PD 151746"}

> <pdid>
PD010320

> <targets>
{m-calpain,¦Ì-Calpain,Proteasome}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5353866}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    8.9915   -3.7089    0.0000 Cl  0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    2.5937   -6.0074    0.0000 C   0  0
    1.2413   -5.3885    0.0000 C   0  0
    0.2394   -6.5048    0.0000 N   0  0
   -1.2255   -6.8179    0.0000 C   0  0
   -2.3421   -5.8189    0.0000 C   0  0
   -3.7683   -6.2863    0.0000 N   0  0
   -4.8877   -5.2877    0.0000 C   0  0
   -6.3121   -5.7577    0.0000 C   0  0
   -6.6173   -7.2264    0.0000 N   0  0
   -5.4980   -8.2250    0.0000 C   0  0
   -4.0736   -7.7550    0.0000 C   0  0
   -1.3800   -8.3099    0.0000 C   0  0
   -0.0087   -8.9179    0.0000 S   0  0
    0.9914   -7.8027    0.0000 C   0  0
    2.4581   -7.4885    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 14 22  2  0
 22 23  1  0
 23 24  1  0
 24 13  1  0
 24 25  2  0
 25 11  1  0
  3 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 29  1  0
 34 35  2  0
 35 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23106

> <plate>
PLATE 007

> <well>
F9

> <supplier_cmpd_name>
SRT1720

> <ctcr_id>
350

> <supplier_cmpd_id>
T2412

> <smiles>
Cl.O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5

> <pd_targets>
{SIRT2,SIRT1,SIRT3,SLC6A2,ADRA2A,CHRM2,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Transporter,"Membrane receptor",Eraser,"Electrochemical transporter","Family A G protein-coupled receptor","Histone deacetylase","SLC superfamily of solute carriers","Small mol
ecule receptor (family A GPCR)","HDAC class III","SLC06 neurotransmitter transporter family","Monoamine receptor","Adrenergic receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","SLC superfamily of solute carriers","G protein-coupled receptors","3.5.1.- Histone deacetylases (HDACs)","SLC6 neurotransmitter transport
er family",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,"Signal Transduction",Mitotic,"RNA Polymerase II Transcription","Disorders of transmembrane transporters","Signaling by GPCR","M Phase","Generic
 Transcription Pathway","SLC transporter disorders","GPCR ligand binding","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Defective SLC6A2 causes orthostatic intolerance (OI)","Class A
/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Amine l
igand-binding receptors","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT activator"}

> <synonyms>
{1001645-58-4,1001645584,SRT1720,"SRT1720 HCl","SRT 1720 Hydrochloride","SRT 1720 (Hydrochloride)","SRT1720 xHydrochloride","SRT1720 Hydrochloride","SRT-1720 xhydrochloride","SRT1720 xhydrochloride",c
c-265,cc265,MLS006011149,"SRT 1720 HCl",QCR-61,QCR61,SCHEMBL16372055,DTXSID80649411,BCP01774,SRT,T5124,T2412,S1129,"SRT 1720 dihydrochloride(925434-55-5(free base))"}

> <pdid>
PD050847

> <targets>
{Sirtuin}

> <classes>
{Epigenetics}

> <pubchem_cids>
{25232708}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    3.9055    5.2465    0.0000 O   0  0
    2.6109    7.4988    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 O   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  1  0
 25 26  2  0
 26  2  1  0
 26 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23107

> <plate>
PLATE 007

> <well>
F10

> <supplier_cmpd_name>
Roxadustat

> <ctcr_id>
4137

> <supplier_cmpd_id>
T2515

> <smiles>
Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12

> <pd_targets>
{EGLN1,FTO,A085R,EGLN2,EGLN3,P4HTM}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","DNA Repair","Cellular responses to stress","DNA Damage Reversal","Cellular response to hypoxia","Reversal of alkylation damage by DNA dioxygenases","Oxygen-d
ependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{EGLN1,EGLN2,EGLN3}

> <broad_moa>
{"hypoxia inducible factor prolyl hydroxylase inhibitor"}

> <synonyms>
{G459,Roxadustat,FG-4592,FG4592,808118-40-3,808118403,"Roxadustat (FG-4592)","Roxadustat (FG4592)",N-((4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl)glycine,N((4Hydroxy1methyl7phenoxy3isoquino
linyl)carbonyl)glycine,ASP1517,UNII-X3O30D9YMX,UNIIX3O30D9YMX,"Glycine, N-((4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl)-","Glycine, N((4hydroxy1methyl7phenoxy3isoquinolinyl)carbonyl)",2-((4
-hydroxy-1-methyl-7,2((4hydroxy1methyl7,T2515,S1007}

> <pdid>
PD011194

> <targets>
{HIF,Ferroptosis,HIF/HIF Prolyl-Hydroxylase}

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

> <pubchem_cids>
{11256664}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 N   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7911   -6.0075    0.0000 C   0  0
    7.9313   -7.4881    0.0000 N   0  0
    9.3990   -7.7977    0.0000 C   0  0
   10.1470   -6.4975    0.0000 N   0  0
    9.1416   -5.3843    0.0000 S   0  0
   10.0116   -9.1677    0.0000 C   0  0
    9.2276  -10.4407    0.0000 C   0  0
    9.9411  -11.7601    0.0000 C   0  0
   11.4406  -11.8019    0.0000 C   0  0
   12.2264  -10.5242    0.0000 C   0  0
   11.5129   -9.2048    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23108

> <plate>
PLATE 007

> <well>
F11

> <supplier_cmpd_name>
JNJ-1661010

> <ctcr_id>
11735

> <supplier_cmpd_id>
T2684

> <smiles>
O=C(Nc1ccccc1)N1CCN(CC1)c1nc(ns1)c1ccccc1

> <pd_targets>
{FAAH,FAAH2}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Endocannabinoid turnover","<i>N</i>-Acylethanolamine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism"}

> <broad_targets>
{FAAH}

> <broad_moa>
{"FAAH inhibitor"}

> <synonyms>
{NJ166101,JNJ-1661010,JNJ1661010,681136-29-8,681136298,"JNJ 1661010",Takeda-25,Takeda25,"N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide","Nphenyl4(3phenyl1,2,4thiadiazol5yl)pipera
zine1carboxamide","1-Piperazinecarboxamide, N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-","1Piperazinecarboxamide, Nphenyl4(3phenyl1,2,4thiadiazol5yl)",UNII-62521S57AU,UNII62521S57AU,N-PHENYL-4-(3-PHE
NYL-1,NPHENYL4(3PHENYL1,2,T2684}

> <pdid>
PD010555

> <targets>
{"FAAH (human)","FAAH (rat)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{2809273}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
  -11.2883   -0.9251    0.0000 C   0  0
   -9.9029   -1.5001    0.0000 N   0  0
   -9.7080   -2.9873    0.0000 C   0  0
   -8.3225   -3.5622    0.0000 C   0  0
   -7.1319   -2.6499    0.0000 N   0  0
   -7.3268   -1.1626    0.0000 C   0  0
   -8.7122   -0.5877    0.0000 C   0  0
   -5.7445   -3.2223    0.0000 C   0  0
   -5.5470   -4.7092    0.0000 O   0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0
   -3.2310    0.3930    0.0000 O   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -4.7899    0.0728    0.0000 C   0  0
   -6.2754   -0.1347    0.0000 O   0  0
   -4.2272    1.4632    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 10  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23109

> <plate>
PLATE 007

> <well>
G2

> <supplier_cmpd_name>
LB-100

> <ctcr_id>
11736

> <supplier_cmpd_id>
T2068

> <smiles>
CN1CCN(CC1)C(=O)C1C2CCC(O2)C1C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein phosphatase inhibitor"}

> <synonyms>
{B10,LB-100,LB100,1026680-07-8,1026680078,1632032-53-1,1632032531,"LB 1",1113025-87-8,1113025878,EMPM,"LB 100",SCHEMBL2832350,EX-A2210,EXA2210,s7537,AKOS003795667,CCG-267133,CCG267133,SB17253,AC-32634
,AC32634,T4449,T2068}

> <pdid>
PD071504

> <targets>
{PP2A}

> <classes>
{Metabolism}

> <pubchem_cids>
{3578572}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 N   0  0
   -6.4836   -8.2663    0.0000 C   0  0
   -6.4784   -9.7663    0.0000 C   0  0
   -5.1768  -10.5118    0.0000 C   0  0
   -6.4913  -11.2343    0.0000 O   0  0
   -3.8744  -11.2157    0.0000 C   0  0
   -2.5770  -10.4614    0.0000 C   0  0
   -1.2628  -11.1821    0.0000 C   0  0
    0.0193  -10.4036    0.0000 C   0  0
   -0.0138   -8.9040    0.0000 C   0  0
   -1.3290   -8.1829    0.0000 C   0  0
   -2.6112   -8.9614    0.0000 C   0  0
   -3.8804   -9.7573    0.0000 C   0  0
   -3.8856   -8.2573    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  1  0
 28 29  1  0
 29 16  1  0
  9 30  2  0
 30  1  1  0
  1 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23110

> <plate>
PLATE 007

> <well>
G3

> <supplier_cmpd_name>
Palosuran

> <ctcr_id>
11737

> <supplier_cmpd_id>
T2058

> <smiles>
c1(nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1)C

> <pd_targets>
{UTS2R,UTS2}

> <pathway_gtopdb>
{"Membrane receptor","Secreted protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neuropeptide receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Urotensin receptor"}

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

> <broad_targets>
{UTS2R}

> <broad_moa>
{"urotensin receptor antagonist"}

> <synonyms>
{Palosuran,540769-28-6,540769286,ACT-058362,ACT058362,1-(2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2-methylquinolin-4-yl)urea,1(2(4Benzyl4hydroxypiperidin1yl)ethyl)3(2methylquinolin4yl)urea,UNII-U
LD9ZKE457,UNIIULD9ZKE457,ULD9ZKE457,CHEMBL567303,1-(2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2-methylquinolin-4-yl)urea,1(2(4benzyl4hydroxypiperidin1yl)ethyl)3(2methylquinolin4yl)urea,"Palosuran 
(INN)",A,T2058}

> <pdid>
PD012922

> <targets>
{"Urotensin Receptor (GPR14)"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{10173280}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -7.5554    1.9869    0.0000 S   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -7.4120    4.6559    0.0000 N   0  0
   -6.5281    5.8688    0.0000 S   0  0
   -5.0366    5.7094    0.0000 O   0  0
   -5.9202    4.4975    0.0000 O   0  0
   -7.1357    7.2412    0.0000 C   0  0
   -8.6272    7.4010    0.0000 C   0  0
   -9.5113    6.1893    0.0000 C   0  0
   -9.2344    8.7726    0.0000 C   0  0
  -10.7259    8.9325    0.0000 Cl  0  0
   -8.3502    9.9843    0.0000 C   0  0
   -6.8588    9.8244    0.0000 C   0  0
   -6.2515    8.4529    0.0000 C   0  0
   -5.3382    2.9741    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 14 27  2  0
 27 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23111

> <plate>
PLATE 007

> <well>
G4

> <supplier_cmpd_name>
BVT 2733

> <ctcr_id>
11738

> <supplier_cmpd_id>
T2057

> <smiles>
CN1CCN(CC1)C(=O)Cc1csc(NS(=O)(=O)c2c(C)c(Cl)ccc2)n1

> <pd_targets>
{HSD11B1,HSD17B2,HSD17B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Metabolism of steroids","GPCR downstream signalling","Metabolism of steroid hormones","G alpha (i) signalling events","Glu
cocorticoid biosynthesis","Estrogen biosynthesis","Visual phototransduction","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{HSD17B1}

> <broad_moa>
{"11-beta hydroxysteroid dehydrogenase inhibitor"}

> <synonyms>
{376640-41-4,376640414,"BVT 2733",BVT-2733,BVT2733,UNII-2EGD70329U,UNII2EGD70329U,CHEMBL463978,2EGD70329U,C17H21ClN4O3S2,CHEMBL553071,SCHEMBL368251,AOB5047,DTXSID00191083,ZINC603833,BCP15782,BVT.2733,
EX-A2997,EXA2997,3234AH,BDBM50117900,MFCD13152134,AKOS026750331,"BVT 2733(BVT.",T2057}

> <pdid>
PD012444

> <targets>
{11¦Â-HSD1}

> <classes>
{Metabolism}

> <pubchem_cids>
{6918651}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
   11.3449   -4.1423    0.0000 H   0  3
    8.8449   -4.1423    0.0000 Cl  0  5
    1.1812   -9.7838    0.0000 Cl  0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.9200   -5.6276    0.0000 C   0  0
    6.3449   -5.1590    0.0000 C   0  0
    6.3397   -3.6591    0.0000 C   0  0
    4.9115   -3.2005    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 23 18  1  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23112

> <plate>
PLATE 007

> <well>
G5

> <supplier_cmpd_name>
Clemizole hydrochloride

> <ctcr_id>
3218

> <supplier_cmpd_id>
T1822L

> <smiles>
[H+].[Cl-].Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1

> <pd_targets>
{RORC,TRPC6,CYP2C19,PKM,CYP2C9,TRPC3,TRPC4,HMOX2,HIF1A,CYP2D6,CYP3A4,CYP1A2,TSHR,CHRM1,TRPC5,LMNA,HRH4,TRPC7}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Enzyme,"Unclassified protein","Membrane receptor","Other nuclear protein","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,"Family 
A G protein-coupled receptor","Nuclear hormone receptor subfamily 1","Transient receptor potential channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide re
ceptor (family A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cy
tochrome P450 family 1A","Glycohormone receptor","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytoch
rome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Nuclear hormone receptors","Voltage-gated ion channels","Cytochrome P450","2.7.1.40 Pyruvate kinases","Haem oxygenase","G protein-coupled receptors","1F. Retinoic ac
id-related orphans","Transient Receptor Potential channels","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)",
"Histamine receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology",Metabolism,"Immune System","Cellular responses to external stimuli",Disease,"Signal Transduction","Cell Cycle","RNA Polymerase II Transcripti
on","Nervous system development","Biological oxidations","Metabolism of carbohydrates","Innate Immune System","Cellular responses to stress","Metabolism of lipids","Infectious disease","Signaling by G
PCR",Mitotic,"Generic Transcription Pathway","Axon guidance","Phase I - Functionalization of compounds","Glucose metabolism","Neutrophil degranulation","Cellular response to hypoxia","Biosynthesis of 
specialized proresolving mediators (SPMs)","Leishmania infection","GPCR ligand binding","M Phase","Transcriptional regulation by RUNX3","Netrin-1 signaling","Cytochrome P450 - arranged by substrate ty
pe",Glycolysis,"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like recept
ors)","Mitotic Metaphase and Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Role of second messengers in netrin-1 signaling",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory 
response favouring Leishmania parasite infection","Amine ligand-binding receptors","Mitotic Anaphase","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N
-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Histamine receptors","Initiation of Nuclear E
nvelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{"Clemizole hydrochloride",1163-36-6,1163366,"Clemizole HCl","Clemizole (hydrochloride)",UNII-85W6I13D8M,UNII85W6I13D8M,"1163-36-6 (HCl)","1163366 (HCl)","Clemizole hydrochloride (JAN)",MLS000120342,8
5W6I13D8M,Allercur,SMR000058430,DSSTox_CID_25136,DSSToxCID25136,DSSTox-CID-25136,"DSSTox CID 25136",DSSTox_RID_80695,DSSToxRID80695,DSSTox-RID-80695,"DSSTox RID 80695",DSS,T1822,T1822L,1505990,Prestw-
227,Clemizole,"CLEMIZOLE HYDROCHLORIDE"}

> <pdid>
PD013315

> <targets>
{HCV,HCV Protease,Histamine Receptor}

> <classes>
{H1-antihistamine,Anti-infection,GPCR/G Protein,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{5309446,657327,14412}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 31  0  0  1  0            999 V2000
    6.4921   -0.7549    0.0000 C   0  0
    5.1933   -1.5053    0.0000 O   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 S   0  0
    6.4848   -8.2644    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0  2  0  0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.7996    1.4882    0.0000 S   0  0
   -5.2029    2.9932    0.0000 N   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    8.9928   -2.2561    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  6
 14 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23113

> <plate>
PLATE 007

> <well>
G6

> <supplier_cmpd_name>
FTI 277 hydrochloride

> <ctcr_id>
11739

> <supplier_cmpd_id>
T2700

> <smiles>
COC(=O)[C@H](CCSC)NC(=O)c1c(cc(cc1)NC[C@H](CS)N)c1ccccc1.Cl

> <pd_targets>
{FNTA,FNTB,FFP,FTL}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase}

> <pathway_chembl>
{Enzymes,"2.5.1.58 Protein farnesyltransferase"}

> <pathway_reactome>
{"Signal Transduction","Vesicle-mediated transport","Signaling by GPCR","Membrane Trafficking","GPCR downstream signalling","trans-Golgi Network Vesicle Budding","G alpha (i) signalling events","Golgi
 Associated Vesicle Biogenesis","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FTI 277 HCl",180977-34-8,180977348,"FTI-277 hydrochloride","FTI277 hydrochloride","FTI-277 (hydrochloride)","FTI277 (hydrochloride)","FTI-277 HCl","FTI277 HCl","180977-34-8 (HCl)","180977348 (HCl)",
SCHEMBL8492805,EX-A2211,EXA2211,HY-15872A,HY15872A,s7465,CCG-269578,CCG269578,CS-3863,CS3863,AC-32875,AC32875,B5842,T2700,"FTI 277 hydrochloride"}

> <pdid>
PD030200

> <targets>
{Farnesyl transferase (FTase),GGTase I,Apoptosis,Farnesyl Transferase,Ras}

> <classes>
{Metabolism,Apoptosis,GPCR/G Protein,Metabolic Enzyme/Protease}

> <pubchem_cids>
{88309922}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
   -2.1571   -9.0669    0.0000 O   0  0
   -3.5959   -8.6430    0.0000 C   0  0
   -4.6824   -9.6772    0.0000 C   0  0
   -6.1213   -9.2533    0.0000 C   0  0
   -6.4737   -7.7953    0.0000 C   0  0
   -5.3872   -6.7611    0.0000 C   0  0
   -3.9482   -7.1849    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 14  1  0
 24 17  2  0
 21 25  1  0
 25 26  3  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23114

> <plate>
PLATE 007

> <well>
G7

> <supplier_cmpd_name>
A 769662

> <ctcr_id>
6722

> <supplier_cmpd_id>
T2468

> <smiles>
Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N

> <pd_targets>
{PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CAMK: Calcium/calmodulin-dependent protein kinases","CAMK-like (CAMKL) family","AMPK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Phosphorylation"}

> <broad_targets>
{}

> <broad_moa>
{"AMPK activator"}

> <synonyms>
{76966,844499-71-4,844499714,A-769662,A769662,"A 769662",UNII-P68477CD2C,UNIIP68477CD2C,CHEMBL512504,C20H12N2O3S,P68477CD2C,4cff,PubChem16661,cc-24,cc24,MLS006011221,SCHEMBL2669403,SCHEMBL15008545,CHE
BI:91429,GTPL10069,AOB1779,DTXSID30233425,EX-A380,EXA380,BCPP000450,HMS3295O03,HMS3413J08,T2468,S2697}

> <pdid>
PD010881

> <targets>
{AMPK,"AMPK agonist"}

> <classes>
{}

> <pubchem_cids>
{54708532}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6078    5.9988    0.0000 C   0  0
    2.6109    7.4988    0.0000 O   0  0
    3.9055    5.2465    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23115

> <plate>
PLATE 007

> <well>
G8

> <supplier_cmpd_name>
FG-2216

> <ctcr_id>
11740

> <supplier_cmpd_id>
T2445

> <smiles>
Clc1nc(c(O)c2c1cccc2)C(=O)NCC(=O)O

> <pd_targets>
{BBOX1,FTO,EGLN1,A085R}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Cellular responses to external stimuli","Metabolism of amino acids and derivatives","DNA Damage Reversal","Cellular responses to stress","Carnitine synthesis","Reversal of al
kylation damage by DNA dioxygenases","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{EGLN1,EGLN2,HIF1A}

> <broad_moa>
{"hypoxia inducible factor prolyl hydroxylase inhibitor"}

> <synonyms>
{G221,FG-2216,FG2216,223387-75-5,223387755,N-((1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL)GLYCINE,N((1CHLORO4HYDROXYISOQUINOLIN3YL)CARBONYL)GLYCINE,UNII-RU921DS4Z5,UNIIRU921DS4Z5,CHEMBL426560,IOX3;YM
311,N-((1-Chloro-4-hydroxy-3-isoquinolinyl)carbonyl)glycine,N((1Chloro4hydroxy3isoquinolinyl)carbonyl)glycine,RU921DS4Z5,Glycine,N-((1-chloro-4-hydroxy-3-isoquinolinyl)carbonyl,N((1chloro4hydroxy3isoq
uinolinyl)carbonyl,T2445}

> <pdid>
PD004212

> <targets>
{PHD2,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Metabolism,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6914666}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2947    3.7531    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8973   -0.2545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 S   0  0
   -5.1988   -0.0070    0.0000 O   0  0
   -6.4973   -0.2591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -7.7931   -1.5123    0.0000 C   0  0
   -7.7901   -3.0123    0.0000 C   0  0
   -6.9279   -1.0108    0.0000 C   0  0
  -10.4090    2.9826    0.0000 C   0  0
  -11.7117    3.7262    0.0000 C   0  0
   -9.1139    3.7394    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -3.4641   -1.0046    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 20 28  1  0
 28 29  1  0
 28 30  1  0
 10 31  1  0
 31 32  2  0
 32  4  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23116

> <plate>
PLATE 007

> <well>
G9

> <supplier_cmpd_name>
Avasimibe

> <ctcr_id>
2449

> <supplier_cmpd_id>
T2753

> <smiles>
CC(C)c1cc(C(C)C)c(CC(=O)N[S](=O)(=O)Oc2c(cccc2C(C)C)C(C)C)c(c1)C(C)C

> <pd_targets>
{ACAT,SOAT2,SOAT1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Transport of small molecules","Plasma lipoprotein assembly",remodeling,"and clearance","Plasma lipoprotein clearance","LDL clearance"}

> <broad_targets>
{CES1}

> <broad_moa>
{"ACAT inhibitor"}

> <synonyms>
{I101,Avasimibe,166518-60-1,166518601,CI-1011,CI1011,Avasimibe(CI-1011),Avasimibe(CI1011),UNII-28LQ20T5RC,UNII28LQ20T5RC,"CI 1011","Avasimibe (CI-1011)","Avasimibe (CI1011)","PD 148515",28LQ20T5RC,CHE
MBL101309,"2,6-Diisopropylphenyl (2-(2,4,6-triisopropylphenyl)acetyl)sulfamate","2,6Diisopropylphenyl (2(2,4,6triisopropylphenyl)acetyl)sulfamate",2,"6-Diisopropylphenyl (2-(2","6Diisopropylphenyl (2(
2",4,6-triisopropy,6triisopropy,T2753,S2187}

> <pdid>
PD010835

> <targets>
{P450,"P450 (e.g. CYP17)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{166558}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 N   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0982    3.7435    0.0000 C   0  0
  -10.3985    2.9956    0.0000 C   0  0
  -11.6964    3.7476    0.0000 C   0  0
  -11.6941    5.2476    0.0000 C   0  0
  -10.3939    5.9956    0.0000 C   0  0
   -9.0960    5.2436    0.0000 C   0  0
  -12.9926    6.0001    0.0000 S   0  0
  -14.2933    5.2529    0.0000 O   0  0
  -12.9898    7.5001    0.0000 O   0  0
  -14.2901    6.7527    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 12 31  1  0
 31 32  1  0
 32  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23117

> <plate>
PLATE 007

> <well>
G10

> <supplier_cmpd_name>
GSK1292263

> <ctcr_id>
3201

> <supplier_cmpd_id>
T2701

> <smiles>
CC(C)c1noc(n1)N2CCC(COc3ccc(nc3)c4ccc(cc4)S(=O)(=O)C)CC2

> <pd_targets>
{GPR119}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{GRPR}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{GSK1292263,1032823-75-8,1032823758,GSK-1292263,"GSK 1292263",GSK-1292263A,GSK1292263A,UNII-R1J57STA6O,UNIIR1J57STA6O,R1J57STA6O,GSK-263A,GSK263A,"1032823-75-8 (free base)","1032823758 (free base)",cc
-482,cc482,MLS006011146,SCHEMBL387238,CHEMBL3187503,EX-A042,EXA042,HMS3655D04,AMY24151,BCP02375,ABP000218,BDBM5046364,T2701,S2149}

> <pdid>
PD010849

> <targets>
{GPR,GPR119}

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

> <pubchem_cids>
{24996872}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    2.5988   -1.5004    0.0000 C   0  0  2  0  0  0
    2.5983   -3.0004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    6.4980    0.7475    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
    7.7982    1.4971    0.0000 C   0  0
    9.1502    0.8774    0.0000 C   0  0
   10.1528    1.9930    0.0000 N   0  0
    9.4016    3.2914    0.0000 N   0  0
    7.9347    2.9781    0.0000 C   0  0
    1.2718   -2.2619    0.0000 C   0  0
    1.2670   -3.7619    0.0000 N   0  0
  1  2  1  6
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
  1 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23118

> <plate>
PLATE 007

> <well>
G11

> <supplier_cmpd_name>
AT13148

> <ctcr_id>
11741

> <supplier_cmpd_id>
T2482

> <smiles>
[C@](O)(c1ccc(cc1)Cl)(c1ccc(cc1)c1cn[nH]c1)CN

> <pd_targets>
{AKT3,AKT1,AKT2,RPS6KA1,RPS6KA2,RPS6KA3,RPS6KA4,RPS6KA5,RPS6KA6,RPS6KB1,RPS6KB2,MAPKAPK2,ROCK1,ROCK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","CAMK protein kinase group","AGC protein kinase AKT family","AGC protein kinase RSK family","CAMK protein kinase MAPKAPK family","AGC protein
 kinase DMPK family","AGC protein kinase MSK subfamily","CAMK protein kinase MAPKAPK subfamily","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Akt (Protein kinase B","PKB) family","MAPK-Activated Protein Kinase (MAPK
APK) family","MAPKAPK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Immune System","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Generic Transcription Pathwa
y","Signaling by Insulin receptor","Toll-like Receptor Cascades","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","Toll Like Receptor 5 (TLR5) Cascade","Regulation of TP53 Ac
tivity","IRS-mediated signalling","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Expression and Degradation","PI3K Cascade","MAP kinase activation","Regulation of TP53 Degradation","
PKB-mediated events","MAPK targets/ Nuclear events mediated by MAP kinases","PDE3B signalling","CREB phosphorylation"}

> <broad_targets>
{AKT1,AKT2,AKT3,ROCK1,ROCK2,SGK3}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{AT13148,1056901-62-2,1056901622,AT-13148,UNII-A49037RP1E,UNIIA49037RP1E,(S)-1-(4-(1H-Pyrazol-4-yl)phenyl)-2-amino-1-(4-chlorophenyl)ethanol,(S)1(4(1HPyrazol4yl)phenyl)2amino1(4chlorophenyl)ethanol,A4
9037RP1E,(1S)-2-amino-1-(4-chlorophenyl)-1-(4-(1H-pyrazol-4-yl)phenyl)ethanol,(1S)2amino1(4chlorophenyl)1(4(1Hpyrazol4yl)phenyl)ethanol,SCHEMBL851471,CHEMBL3544960,BCP08961,EX-A1797,EXA1797,2231AH,T24
82}

> <pdid>
PD021580

> <targets>
{Akt,"S6 Kinase",ROCK,PKA,Akt1,Akt2,Akt3,ROCK1,ROCK2,"p70 S6K",RSK1,SGK3,"Ribosomal S6 Kinase (RSK)"}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/Checkpoint,GPCR/G Protein,Metabolism,PI3K/Akt/mTOR signaling,Stem Cells,Cell Cycle/DNA Damage,Cytoskeleton,MAPK/ERK Pathway,PI3K/Akt/mTOR,Protein Tyrosine Kinase/RTK
,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{24905401}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
   -5.3894   -6.7591    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 N   0  0
    4.8818   -2.5602    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 N   0  0
   -7.7969    2.9905    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -5.2084    5.9988    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  9  1  0
 21 15  2  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23119

> <plate>
PLATE 007

> <well>
H2

> <supplier_cmpd_name>
Apixaban

> <ctcr_id>
5365

> <supplier_cmpd_id>
T1736

> <smiles>
COc1ccc(cc1)n2nc(C(N)=O)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O

> <pd_targets>
{F10,F2}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor IX causes hemophilia B","Defective factor VIII causes hemophilia A","
Defective F9 variant does not activate FX","Defective F8 cleavage by thrombin"}

> <broad_targets>
{F10}

> <broad_moa>
{"coagulation factor inhibitor"}

> <synonyms>
{Apixaban-(d3),Apixaban(d3),"BMS 562247",Apixabin,"HSDB 8223",Apixaban,503612-47-3,503612473,Eliquis,BMS-562247-01,BMS56224701,BMS-562247,BMS562247,"BMS 562247-01","BMS 56224701",UNII-3Z9Y7UWC1J,UNII3
Z9Y7UWC1J,3Z9Y7UWC1J,CHEMBL231779,CHEBI:72296,BMS562247-01,"Apixaban-13C,D3","Apixaban13C,D3",GG2,"Eliquis (TN)",Apixaban(BMS-562247-01),Apixaban(BMS56224701),ap,T1736,S1593}

> <pdid>
PD009294

> <targets>
{"Factor Xa"}

> <classes>
{Metabolism}

> <pubchem_cids>
{10182969}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8978   -2.2504    0.0000 N   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -4.8092   -4.6676    0.0000 C   0  0
   -6.2798   -4.9368    0.0000 C   0  0
   -6.7828   -6.3500    0.0000 C   0  0
   -5.8105   -7.4922    0.0000 N   0  0
   -4.3352   -7.2212    0.0000 C   0  0
   -3.8322   -5.8081    0.0000 C   0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23120

> <plate>
PLATE 007

> <well>
H3

> <supplier_cmpd_name>
Topiroxostat

> <ctcr_id>
11202

> <supplier_cmpd_id>
T2397

> <smiles>
N#Cc1nccc(c1)c1n[nH]c(n1)c1ccncc1

> <pd_targets>
{XDH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase catabolism","Purine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Q15725832,Topiroxostat,577778-58-6,577778586,"FYX 051",FYX-051,FYX051,"4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE","4(5PYRIDIN4YL1H1,2,4TRIAZOL3YL)PYRIDINE2CARBONITRILE",UNII-0J8
77412JV,UNII0J877412JV,"2-Pyridinecarbonitrile, 4-(5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl)-","2Pyridinecarbonitrile, 4(5(4pyridinyl)1H1,2,4triazol3yl)",5-(2-cyano-4-pyridyl)-3-(4-pyridyl)-1,5(2cyano4py
ridyl)3(4pyridyl)1,T2397}

> <pdid>
PD008500

> <targets>
{XO,Cytochrome P450,Xanthine Oxidase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5288320}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3015   -2.2494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0095   -6.0029    0.0000 C   0  0
   -0.0126   -7.5029    0.0000 C   0  0
   -1.3132   -8.2502    0.0000 C   0  0
   -2.6106   -7.4975    0.0000 C   0  0
   -2.6076   -5.9975    0.0000 C   0  0
   -1.3162   -9.7502    0.0000 F   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.9040    1.5956    0.0000 C   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -2.6838    4.3363    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6936    4.0776    0.0000 C   0  0
    2.1611    3.7632    0.0000 C   0  0
    3.1679    4.8762    0.0000 C   0  0
    4.6346    4.5620    0.0000 O   0  0
    2.7072    6.3037    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23121

> <plate>
PLATE 007

> <well>
H4

> <supplier_cmpd_name>
Ramatroban

> <ctcr_id>
11203

> <supplier_cmpd_id>
T2396

> <smiles>
C1Cc2c(C[C@@H]1NS(=O)(=O)c1ccc(cc1)F)c1ccccc1n2CCC(=O)O

> <pd_targets>
{PTGDR2,CYP2C9,TBXA2R,PTGDR,ABCB11}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Family A G protein-coupled receptor","Cytochrome P450","Primary active transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","ATP-b
inding cassette","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","ABCB subfamily","Prostanoid receptor","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Prostanoid receptors","CYP2 family: drug metabolising subset","ABCB subfamily
"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Signaling by GPCR","Biological oxidations","Infectious disease","Metabolism of lipids","GPCR ligand binding","Phase I - Functionalization of compounds","Leis
hmania infection","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Bile acid and bile salt meta
bolism","Eicosanoid ligand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Prostanoid ligand receptors","C
YP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{PTGDR2,TBXA2R}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{Ramatroban,116649-85-5,116649855,Baynas,"BAY u3405","Bay u 3405",Bay-u-3405,Bayu3405,"BAY-u 3405","BAYu 3405",UNII-P1ALI72U6C,UNIIP1ALI72U6C,P1ALI72U6C,CHEMBL361812,NCGC00167519-01,NCGC0016751901,"EN
 137774",EN-137774,EN137774,"Bay u 3406","Bay u-3405","Bay u3405",DSSTox_CID_26685,DSSToxCID26685,DSSTox-CID-26685,"DSSTox CID 26685",DSSTox_RID_81819,DSSToxRID81819,DSSTox-RID-81819,"DSSTox RID 81819
",DSSTox_GSID_46685,DSSToxGSID46685,DSSTox-GSID-46685,"DSSTox GSID 46685",(3H)ramat,T2396}

> <pdid>
PD012103

> <targets>
{CRTh2,TXA2R}

> <classes>
{Endocrinology/Hormones,Metabolism}

> <pubchem_cids>
{123879}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -5.1852   -3.0098    0.0000 C   0  0  2  0  0  0
   -6.4828   -3.7624    0.0000 O   0  0
   -6.4800   -5.2624    0.0000 C   0  0  2  0  0  0
   -7.7799   -6.0126    0.0000 C   0  0
   -9.0793   -5.2631    0.0000 O   0  0
   -5.1795   -6.0099    0.0000 C   0  0  1  0  0  0
   -5.1767   -7.5099    0.0000 O   0  0
   -3.8819   -5.2575    0.0000 C   0  0  2  0  0  0
   -2.5815   -6.0051    0.0000 O   0  0
   -3.8847   -3.7575    0.0000 C   0  0  1  0  0  0
   -2.5871   -3.0051    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 16 11  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 16  1  0
 25 26  1  6
  7 27  1  0
 27 28  2  0
 28  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23122

> <plate>
PLATE 007

> <well>
H5

> <supplier_cmpd_name>
Dapagliflozin

> <ctcr_id>
7142

> <supplier_cmpd_id>
T2389

> <smiles>
CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1

> <pd_targets>
{SLC5A2,SLC5A1,SLC5A11,SLC5A4}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family","Sodium <i>myo</i>-inositol cotransporter transporters"}

> <pathway_reactome>
{Disease,"Transport of small molecules","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","SLC transporter disorders","Transport of bile salts and organic acids","metal 
ions and amine compounds","Cellular hexose transport","Defective SLC5A2 causes renal glucosuria (GLYS1)","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Inositol transporte
rs"}

> <broad_targets>
{SLC5A1,SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Dapagliflozin,461432-26-8,461432268,BMS-512148,BMS512148,Forxiga,Farxiga,"BMS 512148",UNII-1ULL0QJ8UC,UNII1ULL0QJ8UC,"(1S)-1,5-Anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-D-glucitol","(1S
)1,5Anhydro1C(4chloro3((4ethoxyphenyl)methyl)phenyl)Dglucitol",1ULL0QJ8UC,CHEMBL429910,CHEBI:85078,"Dapagliflozin (USAN:INN)",T4460,T2389,S1548,"Dapagliflozin ((2S)-1,2-propanediol, hydrate)"}

> <pdid>
PD000129

> <targets>
{SGLT}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{9887712}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.1984    6.0044    0.0000 C   0  0
   -5.1963    7.5044    0.0000 C   0  0
   -3.8963    8.2525    0.0000 C   0  0
   -2.5983    7.5007    0.0000 C   0  0
   -2.6004    6.0007    0.0000 C   0  0
   -3.8911    9.7534    0.0000 C   0  0
   -5.1878   10.5074    0.0000 O   0  0
   -2.5892   10.5001    0.0000 N   0  0
   -2.5840   12.0009    0.0000 C   0  0
   -1.2839   12.7492    0.0000 C   0  0
   -1.2818   14.2492    0.0000 C   0  0
   -2.5798   15.0010    0.0000 C   0  0
   -3.8799   14.2529    0.0000 N   0  0
   -3.8820   12.7529    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23123

> <plate>
PLATE 007

> <well>
H6

> <supplier_cmpd_name>
STF-31

> <ctcr_id>
8318

> <supplier_cmpd_id>
T2363

> <smiles>
CC(C)(C)c1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3

> <pd_targets>
{NAMPT}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of water-soluble vitamins and cofactors","Nicotinate metabolism","Nicotinamide salvaging"}

> <broad_targets>
{NAMPT,SLC2A1}

> <broad_moa>
{"NAMPT inhibitor"}

> <synonyms>
{STF31,724741-75-7,724741757,"STF 31",CHEMBL3105156,4-((((4-Tert-Butylphenyl)sulfonyl)amino)methyl)-N-(Pyridin-3-Yl)benzamide,4((((4TertButylphenyl)sulfonyl)amino)methyl)N(Pyridin3Yl)benzamide,4-(((4-
(tert-butyl)phenyl)sulfonamido)methyl)-N-(pyridin-3-yl)benzamide,4(((4(tertbutyl)phenyl)sulfonamido)methyl)N(pyridin3yl)benzamide,4-(((4-tert-butylphenyl)sulfonylamino)methyl)-N-pyridin-3-y,4(((4tertb
utylphenyl)sulfonylamino)methyl)Npyridin3y,T2363,4484,STF-31}

> <pdid>
PD003497

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{984333}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
   -6.5549   14.2435    0.0000 C   0  0
   -6.5458   12.7435    0.0000 N   0  0
   -5.2423   12.0014    0.0000 C   0  0
   -5.2332   10.5014    0.0000 C   0  0
   -6.5277    9.7436    0.0000 N   0  0
   -7.8313   10.4858    0.0000 C   0  0
   -7.8403   11.9857    0.0000 C   0  0
   -6.5187    8.2429    0.0000 C   0  0
   -5.2163    7.4985    0.0000 C   0  0
   -5.2097    5.9985    0.0000 C   0  0
   -6.5054    5.2428    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1021    3.7310    0.0000 N   0  0
  -10.3974    2.9744    0.0000 C   0  0
  -10.3898    1.4745    0.0000 C   0  0
  -11.6850    0.7179    0.0000 C   0  0
   -9.0870    0.7310    0.0000 C   0  0
   -9.0763   -0.7698    0.0000 N   0  0
   -7.7717   -1.5117    0.0000 C   0  0
   -7.7589   -3.0117    0.0000 C   0  0
   -6.4535   -3.7506    0.0000 C   0  0
   -5.1609   -2.9896    0.0000 C   0  0
   -5.1737   -1.4897    0.0000 C   0  0
   -6.4790   -0.7508    0.0000 C   0  0
   -3.8804   -0.7282    0.0000 S   0  0
   -3.8936    0.7717    0.0000 O   0  0
   -2.5881    0.0334    0.0000 O   0  0
   -2.5738   -1.4667    0.0000 N   0  0
   -1.2805   -0.7053    0.0000 C   0  0
    0.0254   -1.4434    0.0000 C   0  0
   -1.2937    0.7947    0.0000 C   0  0
    0.0118    0.0563    0.0000 C   0  0
   -7.7918    1.4876    0.0000 N   0  0
   -7.8077    5.9870    0.0000 C   0  0
   -7.8144    7.4870    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 18 34  2  0
 34 13  1  0
 11 35  1  0
 35 36  2  0
 36  8  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23124

> <plate>
PLATE 007

> <well>
H7

> <supplier_cmpd_name>
TG101209

> <ctcr_id>
5042

> <supplier_cmpd_id>
T3065

> <smiles>
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C)n3)cc2

> <pd_targets>
{BRDT,BRD4,FLT3,JAK2,WEE1,ALK}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Kinase,Bromodomain,"Protein Kinase","TK protein kinase group","Other protein kinase group","TKL protein kinase group","Tyrosine protein kinase PDGFR family","Tyro
sine protein kinase JakA family","Other protein kinase WEE family","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Bromodomain-containing proteins","Chromatin modifying enzymes","Catalytic receptors","Non-enzymatic BRD containing proteins","Enzymatic bromodomain-containi
ng proteins","Receptor kinases","Bromodomain kinase (BRDK) family","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","WEE family"
,"Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Janus kinase (JakA) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Infectious disease","Signaling by Receptor Tyrosine Kinases",Mitotic,"Cell Cycle Checkpoints","SARS-CoV Infections","Signaling by Insulin receptor","Mitoti
c G1 phase and G1/S transition","G2/M Checkpoints","Potential therapeutics for SARS","Insulin receptor signalling cascade","G1 Phase","G2/M DNA damage checkpoint","IRS-mediated signalling","Cyclin D a
ssociated events in G1","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","PI3K Cascade"}

> <broad_targets>
{JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{TG101209,936091-14-4,936091144,TG-101209,"TG 101209",CHEBI:90304,C26H35N7O2S,1M3,Kinome_702,Kinome702,Kinome-702,"Kinome 702",cc-108,cc108,MLS006011064,SCHEMBL265061,CHEMBL1995703,AMY9224,DTXSID80587
364,SYN1103,BDBM192755,HMS3656B15,AOB87369,BCP02514,EX-A1753,EXA1753,ABP000835,MFCD15528085,s2692,ZINC635398,T3065,SY-TG101209,S2692}

> <pdid>
PD010884

> <targets>
{JAK,Flt,JAK2,FLT3,c-RET,Apoptosis,Autophagy,RET}

> <classes>
{JAK/STAT,Apoptosis,Autophagy,Epigenetics,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK,Stem Cell/Wnt}

> <pubchem_cids>
{16722832}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   13.0002    1.4797    0.0000 C   0  0
   13.0028    2.9797    0.0000 O   0  0
   14.2989    0.7275    0.0000 N   0  0
   15.6002    1.4752    0.0000 C   0  0
   16.8993    0.7252    0.0000 C   0  0
   18.1984    1.4752    0.0000 C   0  0
   18.1984    2.9752    0.0000 C   0  0
   19.4974    3.7252    0.0000 O   0  0
   16.8994    3.7252    0.0000 C   0  0
   15.6003    2.9753    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  3 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23125

> <plate>
PLATE 007

> <well>
H8

> <supplier_cmpd_name>
Fenretinide

> <ctcr_id>
7641

> <supplier_cmpd_id>
T1872

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1

> <pd_targets>
{KDM4E,MAPT,KMT2A,MEN1,LEF,THPO,HSD17B10,RBP4,PMP22,MAPK1,BLM,LMNA,ALDH1A1,FFP,TP53,GMNN,FTL,HTT,RORC,CYP3A4,NFKB1,NS1,HPGD,ALOX15,HIF1A,IDO2,MTOR,IDO1}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Unclassified protein","Secreted protein","Other nuclear protein","Transcription factor",Eraser,Reader,Protease,Oxidoreductase,Kinase,Transfera
se,"Nuclear receptor","Cytochrome P450","Lysine demethylase",Bromodomain,"Metallo protease","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cysteine protease","Jumo
nji domain-containing","Metallo protease MAE clan","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cysteine protease CA clan","Atypical protein 
kinase group","Metallo protease M34 family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C1A family","Atypical pro
tein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Fatty acid-binding proteins","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","1.13.
11.- Dioxygenases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 family","Prostaglandin synthases",Lipoxygenases,Atypical,"
Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,Hemostasis,Metabolism,"Signal Transduction","Developmental Biology","Immune System","DNA Repair","Cell Cycle","Vesicle-mediated transport","Gene expression (Transcription)",
"Cellular responses to external stimuli","Transmission across Chemical Synapses","Infectious disease","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives","Sig
naling by GPCR","Nervous system development","Innate Immune System","DNA Double-Strand Break Repair",Mitotic,"Biological oxidations","Cell Cycle Checkpoints","Membrane Trafficking","RNA Polymerase II 
Transcription","Metabolism of lipids","Cytokine Signaling in Immune system","Cellular responses to stress","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bact
erial toxins","Platelet Aggregation (Plug Formation)","Branched-chain amino acid catabolism","GPCR downstream signalling","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Re
ceptor Cascades","Homology Directed Repair","M Phase","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","trans-Golgi Network Vesicle Buddi
ng","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Cellular response to hypoxia","Tryptophan catabolism","Activation of NMDA r
eceptors and postsynaptic events","Uptake and function of anthrax toxins","G alpha (i) signalling events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single St
rand Annealing (SSA)","Mitotic Metaphase and Anaphase","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Golgi Associated Vesicle Biogenesis","Transcriptional Regulatio
n by MECP2","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypo
xia-inducible Factor Alpha","Transcriptional Regulation by TP53","Post NMDA receptor activation events","Visual phototransduction","MyD88 cascade initiated on plasma membrane","HDR through Homologous 
Recombination (HRR)","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Respons
e and Cell Migration","Biosynthesis of maresins","Interleukin-1 signaling","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Activation of AMPK downstre
am of NMDARs","The canonical retinoid cycle in rods (twilight vision)","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Stabilization of p53","B
iosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","MAPK targets/ 
Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase 
COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{RARA}

> <broad_moa>
{"apoptosis stimulant","retinoid receptor agonist"}

> <synonyms>
{FENRETINIDE,65646-68-6,65646686,N-(4-Hydroxyphenyl)retinamide,N(4Hydroxyphenyl)retinamide,4-HPR,4HPR,4-hydroxyphenylretinamide,4hydroxyphenylretinamide,"4-Hydroxyphenyl retinamide","4Hydroxyphenyl re
tinamide","Retinoic acid p-hydroxyanilide","Retinoic acid phydroxyanilide",all-trans-4'-Hydroxyretinanilide,alltrans4'Hydroxyretinanilide,Fenretinida,Fenretinidum,McN-R-1967,McNR1967,4-hydroxy(phenyl)
retinamide,4hydroxy(phenyl)retinamide,T1872,nan,Fenretinide}

> <pdid>
PD002707

> <targets>
{RAR (pan) Agonist,Autophagy,RAR/RXR}

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

> <pubchem_cids>
{5288209}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    9.6933   -4.1283    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3222   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2947    3.7531    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5263    4.9023    0.0000 C   0  0
    6.9849    5.2556    0.0000 N   0  0
    7.4111    6.6938    0.0000 C   0  0
    8.8697    7.0439    0.0000 C   0  0
    9.9022    5.9558    0.0000 O   0  0
    9.4761    4.5176    0.0000 C   0  0
    8.0175    4.1675    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
  9 21  2  0
 21  6  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 25 33  1  0
 33 34  2  0
 34 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23126

> <plate>
PLATE 007

> <well>
H9

> <supplier_cmpd_name>
Luminespib

> <ctcr_id>
1991

> <supplier_cmpd_id>
T1989

> <smiles>
CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,HSP90B1,CCKA}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein","Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Cytokine Signaling in Immune system","Mitotic G2-G2/M phases","Respiratory electron t
ransport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Signaling by Interleukins","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1,HSP90AB1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{"Luminespib; NVP-AUY922","Luminespib; NVPAUY922",Luminespib,NVP-AUY922,NVPAUY922,747412-49-3,747412493,VER-52296,VER52296,AUY-922,AUY922,"Luminespib (AUY-922, NVP-AUY922)","Luminespib (AUY922, NVPAUY
922)","AUY922 (NVP-AUY922)","AUY922 (NVPAUY922)",UNII-C6V1DAR5EB,UNIIC6V1DAR5EB,"VER 52296","Luminespib (NVP-AUY922)","Luminespib (NVPAUY922)","NVP-AUY 922","NVPAUY 922",C6V1DAR5EB,"Luminespib (AUY-92
2 )","Luminespib (AUY922 )",CHEMBL390079,T1989,S1069}

> <pdid>
PD011154

> <targets>
{HSP,HSP (e.g. HSP90),Apoptosis,Autophagy}

> <classes>
{Cytoskeletal Signaling,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{135539077}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23127

> <plate>
PLATE 007

> <well>
H10

> <supplier_cmpd_name>
NSC 14613

> <ctcr_id>
6926

> <supplier_cmpd_id>
T1869

> <smiles>
O=C(NNc1ccccc1)c2ccncc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{SCD}

> <broad_moa>
{"stearoyl-CoA desaturase inhibitor"}

> <synonyms>
{"PluriSln 1",91396-88-2,91396882,N'-phenylisonicotinohydrazide,N'phenylisonicotinohydrazide,"plurisin 1","NSC 14613",N'-phenylpyridine-4-carbohydrazide,N'phenylpyridine4carbohydrazide,"PluriSIn #1 (N
SC 14613)","PluriSln 1(NSC 14613)","4-Pyridinecarboxylicacid, 2-phenylhydrazide","4Pyridinecarboxylicacid, 2phenylhydrazide","PluriSln-1 (NSC 14","PluriSln1 (NSC 14",T1869,S8076}

> <pdid>
PD010460

> <targets>
{Dehydrogenase}

> <classes>
{Metabolism}

> <pubchem_cids>
{225362}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    7.5987   -0.7984    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -1.6115   -3.9772    0.0000 C   0  0
   -0.1605   -3.6178    0.0000 C   0  0
    0.8791   -4.6991    0.0000 C   0  0
    0.4626   -6.1401    0.0000 C   0  0
   -0.9936   -6.4998    0.0000 C   0  0
   -2.0333   -5.4186    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -5.1020    3.4627    0.0000 C   0  0
   -5.5231    4.9024    0.0000 F   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
    5.0987   -0.7984    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23128

> <plate>
PLATE 007

> <well>
H11

> <supplier_cmpd_name>
PF670462

> <ctcr_id>
11588

> <supplier_cmpd_id>
T3073

> <smiles>
Cl.Nc1nccc(n1)c1c(ncn1C1CCCCC1)c1ccc(F)cc1.Cl

> <pd_targets>
{CSNK1D,CSNK1E,EGFR,MAPK14,KCNH2,MAPK11,MAPK12,MAPK13}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CK1 protein kinase group","TK protein kinase group","CMGC protein kinase group","Voltage-gated potassium
 channel","CK1 protein kinase CK1 family","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Voltage-gated ion channels","CK1: Casein kinase 1","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","P
otassium channels","Casein kinase 1 (CK1) family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Receptor tyrosine kinases (RTKs)","p38 sub
family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Immune System","Muscle contraction",Mitotic,"Signaling by GPCR","Innate Immune System","Cardiac conduction","Mitotic G2-G2/M phases","GPCR downstream signalling","
Toll-like Receptor Cascades","Phase 3 - rapid repolarisation","G2/M Transition","G alpha (q) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Centrosome maturation","Gastrin-CREB signalling p
athway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Loss of proteins required for interphase microtubule organization from the centrosome","EGFR Transactivation by Gastrin","MAP kin
ase activation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CSNK1D,CSNK1E}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{950912-80-8,950912808,PF-670462,PF670462,"PF 670462",UNII-D68ANS5I8B,UNIID68ANS5I8B,D68ANS5I8B,"PF-670462 HCl","PF670462 HCl","950912-80-8 (HCl)","950912808 (HCl)","PF670462 dihydrochloride",cc-367,c
c367,C19H20FN5.2ClH,C19H20FN5.2HCl,SCHEMBL18921552,CHEBI:87236,AOB3526,DTXSID50679609,BCP04305,EX-A2193,EXA2193,3966AH,T3073}

> <pdid>
PD070629

> <targets>
{CK1¦Å,Casein Kinase}

> <classes>
{Metabolism,Stem Cells,Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{51049607}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.5205   -6.1100    0.0000 C   0  0
    2.0570   -7.5366    0.0000 N   0  0
    0.5570   -7.5366    0.0000 O   0  0
    0.0935   -6.1100    0.0000 N   0  0
    3.9443   -5.6380    0.0000 N   0  0
    2.6008   -2.9940    0.0000 N   0  0
    2.5961   -1.4940    0.0000 O   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 10 14  1  0
  8 15  1  0
 15 16  2  0
  4 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23129

> <plate>
PLATE 008

> <well>
A2

> <supplier_cmpd_name>
INCB024360 analogue

> <ctcr_id>
11742

> <supplier_cmpd_id>
T2647

> <smiles>
c1cc(c(cc1N/C(=c\1/c(no[nH]1)N)/N=O)Cl)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{914471-09-3,914471093,INCB024360,IDO5L,"INCB024360 analogue","INCB 024360-analog","INCB 024360analog",CHEMBL584991,UNII-2HR315841W,UNII2HR315841W,INCB14943,2HR315841W,"914471-09-3 (INCB14943)","91447
1093 (INCB14943)","IDO inhibitor 5l",INCB024360-analog,INCB024360analog,"INCB-024360 analog","INCB024360 analog",SCHEMBL149779,SCHEMBL169331,T2647}

> <pdid>
PD056149

> <targets>
{IDO1}

> <classes>
{Metabolism}

> <pubchem_cids>
{135424953}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
   -5.3864   -6.7681    0.0000 O   0  0
   -3.9462   -7.1872    0.0000 C   0  0
   -3.5894   -8.6441    0.0000 O   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -4.6578   -4.2692    0.0000 C   0  0
   -5.1442   -2.8637    0.0000 C   0  0
   -6.6435   -2.9101    0.0000 C   0  0
   -7.0627   -4.3503    0.0000 C   0  0
   -5.8226   -5.1941    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23130

> <plate>
PLATE 008

> <well>
A3

> <supplier_cmpd_name>
GSK650394

> <ctcr_id>
1169

> <supplier_cmpd_id>
T2622

> <smiles>
OC(=O)c1ccc(cc1C2CCCC2)c3c[nH]c4ncc(cc34)c5ccccc5

> <pd_targets>
{CAMKK2,SGK2,SGK1,AURKA}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","AGC protein kinase group","Other protein kinase CAMKK family","AGC protein kinase SGK family","Other protein kinase AUR family","Other pro
tein kinase Meta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","Other protein kinases","SGK family","CAMKK family","Aurora kinase (Aur) fam
ily","Meta subfamily"}

> <pathway_reactome>
{"Neuronal System","Transport of small molecules","Gene expression (Transcription)","Transmission across Chemical Synapses","Ion channel transport","RNA Polymerase II Transcription","Neurotransmitter 
receptors and postsynaptic signal transmission","Stimuli-sensing channels","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","
Post NMDA receptor activation events","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosp
horylation","Regulation of TP53 Degradation"}

> <broad_targets>
{SGK1,SGK2}

> <broad_moa>
{"serum/glucocorticoid regulated kinase inhibitor"}

> <synonyms>
{"GSK 650394",890842-28-1,890842281,GSK650394,GSK-650394,"2-cyclopentyl-4-(5-phenyl-1H-pyrrolo(2,3-b)pyridin-3-yl)benzoic acid","2cyclopentyl4(5phenyl1Hpyrrolo(2,3b)pyridin3yl)benzoic acid",UNII-56887
611DJ,UNII56887611DJ,CHEMBL558642,56887611DJ,"2-cyclopentyl-4-(5-phenyl-1H-pyrrolo(2,3-b)pyridin-3-yl)benzoic acid.","2cyclopentyl4(5phenyl1Hpyrrolo(2,3b)pyridin3yl)benzoic acid.",2-Cyclopenty,2Cyclop
enty,T2622,3572,nan}

> <pdid>
PD003278

> <targets>
{"Other Kinases","Glucocorticoid Regulated Kinsase (SGK) Inhibitor",SGK,"Influenza Virus"}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{25022668}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    1.9379   -7.7614    0.0000 O   0  0
    2.9671   -8.8527    0.0000 C   0  0
    2.5361  -10.2895    0.0000 O   0  0
    4.4274   -8.5064    0.0000 C   0  0
    4.8578   -7.0713    0.0000 N   0  0
    6.2725   -6.5725    0.0000 N   0  0
    6.2352   -5.0730    0.0000 N   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.9463   -5.8801    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1852   -3.0091    0.0000 F   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23131

> <plate>
PLATE 008

> <well>
A4

> <supplier_cmpd_name>
MK-8245

> <ctcr_id>
5072

> <supplier_cmpd_id>
T2650

> <smiles>
OC(=O)Cn1nnc(n1)c2onc(c2)N3CCC(CC3)Oc4cc(F)ccc4Br

> <pd_targets>
{SCD1,SCD}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{SCD}

> <broad_moa>
{"stearoyl-CoA desaturase inhibitor"}

> <synonyms>
{K824,MK-8245,MK8245,1030612-90-8,1030612908,"MK 8245",UNII-537E7QE8LX,UNII537E7QE8LX,537E7QE8LX,CHEMBL1938870,C17H16BrFN6O4,cc-136,cc136,MLS006011144,SCHEMBL472978,DTXSID80145625,HMS3654I12,AMY23640,
BCP02516,EX-A2267,EXA2267,ABP000840,BDBM50362592,MFCD20039622,s1158,ZINC43195878,AKOS02675058,T2650,S1158}

> <pdid>
PD012781

> <targets>
{Dehydrogenase,Stearoyl-CoA Desaturase (SCD)}

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

> <pubchem_cids>
{24988881}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 39 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    0.0102   -7.5017    0.0000 C   0  0
    1.3123   -8.2482    0.0000 C   0  0
    1.3177   -9.7490    0.0000 N   0  0
    2.6197  -10.4955    0.0000 C   0  0
    3.9163   -9.7412    0.0000 O   0  0
    2.6252  -11.9963    0.0000 C   0  0
    3.9254  -12.7443    0.0000 C   0  0
    3.9279  -14.2443    0.0000 C   0  0
    2.6300  -14.9964    0.0000 C   0  0
    1.3298  -14.2485    0.0000 C   0  0
    1.3274  -12.7485    0.0000 C   0  0
    0.0206  -10.5037    0.0000 C   0  0
    0.0234  -12.0038    0.0000 C   0  0
   -1.2742  -12.7563    0.0000 C   0  0
   -2.5747  -12.0089    0.0000 C   0  0
   -2.5776  -10.5089    0.0000 C   0  0
   -1.2801   -9.7563    0.0000 N   0  0
    7.7279   -4.8732    0.0000 O   0  0
    7.7279   -6.3732    0.0000 C   0  0
    6.4286   -7.1228    0.0000 O   0  0
    9.0278   -7.1232    0.0000 C   0  0
   10.3278   -6.3732    0.0000 C   0  0
   10.3293   -4.8724    0.0000 C   0  0
    9.0307   -4.1215    0.0000 O   0  0
   11.6285   -4.1228    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23132

> <plate>
PLATE 008

> <well>
A5

> <supplier_cmpd_name>
WAY-100635 Maleate

> <ctcr_id>
8199

> <supplier_cmpd_id>
T2631

> <smiles>
COc1ccccc1N2CCN(CC2)CCN(C(=O)C3CCCCC3)c4ccccn4.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AY100635 MALEAT",SCHEMBL4077972,CHEMBL1256924,AOB6812,DTXSID60474703,QCR-206,QCR206,C29H38N4O6,HMS2233G03,HMS3263F20,HMS3884D14,EX-A2180,EXA2180,Tox21_501229,Tox21501229,Tox21-501229,"Tox21 501229",
"WAY-100635 maleate salt, powder","WAY100635 maleate salt, powder",AKOS024458129,CCG-222533,CCG222533,CS-0417,CS0417,LP01229,NCGC00094471-01,NCGC0009447101,NCGC00261914-01,NCGC0026191401,A,T3453,T2631
,S2663,"WAY-100635 maleate salt","WAY-100635 Maleate"}

> <pdid>

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{11957721}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    2.4283   -5.7163    0.0000 C   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5246   -7.2506    0.0000 O   0  0
    4.8054   -4.6666    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
   -3.8990   -0.7508    0.0000 N   0  0
   -5.1988   -1.5013    0.0000 C   0  0
   -6.4990   -0.7517    0.0000 C   0  0
   -7.7980   -1.5017    0.0000 O   0  0
    4.2566    0.5871    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  7 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23133

> <plate>
PLATE 008

> <well>
A6

> <supplier_cmpd_name>
PIK-93

> <ctcr_id>
2529

> <supplier_cmpd_id>
T2616

> <smiles>
CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IK9,PIK-93,PIK93,AKOS016362896,CCG-264899,CCG264899,CS-0203,CS0203,DB06836,SB19248,NCGC00346536-01,NCGC0034653601,NCGC00346536-06,NCGC0034653606,AC-32793,AC32793,AS-16222,AS16222,HY-12046,HY12046,SMR
004702780,FT-0761476,FT0761476,SW219245-1,SW2192451,X7414,W-5546,W5546,960P113,J-523090,J523090,Q27088391,593960-11-3,593960113,"PIK 93",CHEMBL1229535,N-(5-(4-CHLORO-3,N(5(4CHLORO3,S1489}

> <pdid>

> <targets>
{PI3K,VEGFR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{6852167}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23134

> <plate>
PLATE 008

> <well>
A7

> <supplier_cmpd_name>
LY-364947

> <ctcr_id>
11450

> <supplier_cmpd_id>
T2048

> <smiles>
[nH]1ncc(c1c1ccccn1)c1ccnc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Y36494,396129-53-6,396129536,LY-364947,LY364947,4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)quinoline,4(3(pyridin2yl)1Hpyrazol4yl)quinoline,4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE,4(3PYRIDIN2YL1HPYRAZOL4
YL)QUINOLINE,"TGF-beta RI Kinase Inhibitor","TGFbeta RI Kinase Inhibitor","HTS 466284","TbetaR-I Inhibitor","TbetaRI Inhibitor","LY 364947",HTS-466284,HTS466284,CHEMBL261454,4-(3-pyridin-2-yl)(1h),4(3
pyridin2yl)(1h),T2048}

> <pdid>

> <targets>
{CK1¦Ä,MLK-7K,TGF¦ÂRI,TGF¦ÂRII,RIPK2}

> <classes>
{Metabolism,Apoptosis,MAPK,"Stem Cells"}

> <pubchem_cids>
{447966}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.7978   -5.7203    0.0000 C   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2029   -2.9932    0.0000 O   0  0
   -6.4983   -0.7414    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 N   0  0
   -1.2250   -6.6252    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  2  0
 22 12  1  0
 22 23  1  0
 23  3  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23135

> <plate>
PLATE 008

> <well>
A8

> <supplier_cmpd_name>
Varespladib

> <ctcr_id>
4261

> <supplier_cmpd_id>
T2044

> <smiles>
CCc1n(Cc2ccccc2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O

> <pd_targets>
{PLA2G2A,PLA2G2E,PLA2G10,PLA2G6,PLA2G12A,PLA2G12B,PLA2G1B,PLA2G2C,PLA2G2D,PLA2G2F,PLA2G3,PLA2G5}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Phospholipase A<sub>2</sub>"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Acyl chain remodelling of PC","Acyl chain remodeling of CL"}

> <broad_targets>
{PLA2G2A}

> <broad_moa>
{"secretory phospholipase inhibitor"}

> <synonyms>
{Varespladib,172732-68-2,172732682,LY315920,"Varespladib (LY315920)",UNII-2Q3P98DATH,UNII2Q3P98DATH,VAREPLADIB,LY-315920,S-5920,S5920,2Q3P98DATH,CHEMBL148674,"2-((3-(2-amino-2-oxoacetyl)-1-benzyl-2-et
hyl-1H-indol-4-yl)oxy)acetic acid","2((3(2amino2oxoacetyl)1benzyl2ethyl1Hindol4yl)oxy)acetic acid",LY315920Varespladib,((3-(a,((3(a,T2044,S1110}

> <pdid>
PD011132

> <targets>
{Phospholipase,Phospholipase (e.g. PLA)}

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

> <pubchem_cids>
{155815}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.6057    7.5021    0.0000 N   0  0
   -3.9070    8.2498    0.0000 C   0  0
   -5.2043    7.4967    0.0000 O   0  0
   -3.9111    9.7506    0.0000 C   0  0  1  0  0  0
   -3.9144   11.2506    0.0000 C   0  0
   -2.6138   10.5037    0.0000 O   0  0
   -5.2123   10.4983    0.0000 C   0  0
   -5.2164   11.9983    0.0000 F   0  0
   -6.5133   11.2450    0.0000 F   0  0
   -6.5096    9.7453    0.0000 F   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -0.0036    6.0029    0.0000 Cl  0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  1
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 18 29  1  0
 29 30  1  0
 29 31  2  0
 31 15  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23136

> <plate>
PLATE 008

> <well>
A9

> <supplier_cmpd_name>
AZD7545

> <ctcr_id>
8286

> <supplier_cmpd_id>
T2447

> <smiles>
CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2

> <pd_targets>
{PDK1,PDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PDHK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"PDHK family"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism","Regulation of pyruvate dehydrogenase (PDH) complex
"}

> <broad_targets>
{PDK1}

> <broad_moa>
{"pyruvate dehydrogenase kinase inhibitor"}

> <synonyms>
{AZD7545,252017-04-2,252017042,AZD-7545,CHEMBL1231132,"AZD 7545",2q8g,Azd4575,C19H18ClF3N2O5S,GTPL9362,SCHEMBL6350247,AOB6866,AZD-7547,AZD7547,BCP07524,EX-A1208,EXA1208,ZINC1547088,2244AH,BDBM50236535
,MFCD25976792,s7517,AKOS027326647,"AZD 7545;AZD-7545","AZD 7545;AZD7545",CCG-269530,CCG269530,CS-1740,CS1740,D,S7517,AZD7545}

> <pdid>
PD003430

> <targets>
{PDHK}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{16741245}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4971   -0.7566    0.0000 F   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 N   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -5.1855   -6.0062    0.0000 O   0  0
   -7.7840   -6.0157    0.0000 C   0  0
   -7.9195   -7.4968    0.0000 C   0  0
   -9.3862   -7.8110    0.0000 C   0  0
  -10.1383   -6.5131    0.0000 C   0  0
   -9.1364   -5.3968    0.0000 C   0  0
   -6.7990   -8.4912    0.0000 C   0  0
   -7.0993   -9.9608    0.0000 O   0  0
   -5.3759   -8.0169    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 13 25  1  0
 25 26  2  0
 26  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23137

> <plate>
PLATE 008

> <well>
A10

> <supplier_cmpd_name>
Vidofludimus

> <ctcr_id>
11743

> <supplier_cmpd_id>
T2601

> <smiles>
COc1cccc(c1)c1cc(F)c(NC(=O)C2=C(CCC2)C(=O)O)cc1

> <pd_targets>
{DHODH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase biosynthesis","Pyrimidine biosynthesis"}

> <broad_targets>
{IL17A}

> <broad_moa>
{"dihydroorotate dehydrogenase inhibitor"}

> <synonyms>
{Vidofludimus,717824-30-1,717824301,4SC-101,4SC101,SC12267,UNII-8Y1PJ3VG81,UNII8Y1PJ3VG81,"SC 12267",8Y1PJ3VG81,CHEMBL197194,IMU-838,IMU838,4sc-101;SC12267,4sc101;SC12267,"Vidofludimus(4SC-101; SC1226
7)","Vidofludimus(4SC101; SC12267)",SC-12267,"Vidofludimus (INN)",SCHEMBL247888,GTPL9860,BDBM16111,DTXSID50431325,EX-A546,EXA546,IMU-83,IMU83,T2601}

> <pdid>
PD012716

> <targets>
{Human DHODH,Dihydroorotate Dehydrogenase,DNA/RNA Synthesis,Interleukin Related}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9820008}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 N   0  0
   -5.2002    6.0029    0.0000 C   0  0
   -6.4990    5.2524    0.0000 O   0  0
   -5.2012    7.5037    0.0000 C   0  0
   -6.4992    8.2556    0.0000 C   0  0
   -6.4971    9.7556    0.0000 C   0  0
   -5.1970   10.5038    0.0000 C   0  0
   -5.1949   12.0038    0.0000 Cl  0  0
   -3.8990    9.7520    0.0000 C   0  0
   -3.9011    8.2520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23138

> <plate>
PLATE 008

> <well>
A11

> <supplier_cmpd_name>
GSK3787

> <ctcr_id>
7446

> <supplier_cmpd_id>
T1941

> <smiles>
FC(F)(F)c1ccc(nc1)[S](=O)(=O)CCNC(=O)c2ccc(Cl)cc2

> <pd_targets>
{PPARD}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism","Regulation of pyruvate dehydrogenase (PDH) complex
"}

> <broad_targets>
{PPARD}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{GSK3787,188591-46-0,188591460,GSK-3787,"GSK 3787",4-Chloro-N-(2-((5-(trifluoromethyl)-2-pyridinyl)sulfonyl)ethyl)benzamide,4ChloroN(2((5(trifluoromethyl)2pyridinyl)sulfonyl)ethyl)benzamide,CHEMBL5986
08,4-chloro-N-(2-(5-(trifluoromethyl)pyridin-2-yl)sulfonylethyl)benzamide,4chloroN(2(5(trifluoromethyl)pyridin2yl)sulfonylethyl)benzamide,Benzamide,4-chloro-N-(2-((5-(trifluoromethyl)-2-py,4chloroN(2(
(5(trifluoromethyl)2py,T1941,S8025}

> <pdid>
PD010261

> <targets>
{PPAR}

> <classes>
{}

> <pubchem_cids>
{2800647}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5231    4.9024    0.0000 Cl  0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 O   0  0
    3.9195   -5.8781    0.0000 N   0  0
    4.5250   -7.2514    0.0000 N   0  0
    3.6414   -8.4636    0.0000 C   0  0
    4.2492   -9.8349    0.0000 C   0  0
    5.7408   -9.9941    0.0000 C   0  0
    6.6244   -8.7820    0.0000 C   0  0
    6.0165   -7.4107    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
  5 14  1  0
 14  2  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23139

> <plate>
PLATE 008

> <well>
B2

> <supplier_cmpd_name>
Rimonabant

> <ctcr_id>
2590

> <supplier_cmpd_id>
T1519L

> <smiles>
Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN4CCCCC4

> <pd_targets>
{GPR18,CNR1,CNR2,CYP1A2,LMNA,CYP2D6,CYP2C9,MAPT,CYP2C19,GPR55,NPSR1,CYP3A4,GSP1,KCNH2,FABP1,GSP2,ABCC4,ABCB11,ABCC1,ACHE}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Other cytosolic protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 
1","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytoch
rome P450 family 2C","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cannabinoid receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 2C19
","Lysophosphatidylinositol receptor","Neuropeptide receptor","Cytochrome P450 3A4","Ion channel","Auxiliary transport protein",Transporter,"Voltage-gated ion channel","Fatty acid binding protein fami
ly","Primary active transporter",Hydrolase,"Potassium channels","ATP-binding cassette","Voltage-gated potassium channel","ABCC subfamily","ABCB subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Orphan and other 7TM receptors","Cannabinoid receptors","CYP1 family","CYP2 family: drug metabolising subset","Neuropeptide S recept
or","CYP3 family","Class A Orphans","Ion channels","Other protein targets",Transporters,"Voltage-gated ion channels","Fatty acid-binding proteins","ATP-binding cassette transporter family","Acetylchol
ine turnover","Potassium channels","ABCC subfamily","ABCB subfamily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cell Cycle","Neuronal System",Disease,"Signaling by GPCR","Biological oxidations",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Metabolism of
 lipids","GPCR downstream signalling","Phase I - Functionalization of compounds","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Biosynthesis of spe
cialized proresolving mediators (SPMs)","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic e
vents","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Mitotic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishman
ia parasite infection","Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Activation of AMPK downstrea
m of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","Muscle contraction",Hemostasis,"Cardiac co
nduction","Platelet activation","signaling and aggregation","Phase 3 - rapid repolarisation","Regulation of lipid metabolism by PPARalpha","Response to elevated platelet cytosolic Ca2+","Metabolism of
 steroids","Fatty acid metabolism","Phospholipid metabolism","PPARA activates gene expression","Platelet degranulation","Bile acid and bile salt metabolism","Arachidonic acid metabolism","Glycerophosp
holipid biosynthesis","Synthesis of bile acids and bile salts","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Synthesis of PC","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"
}

> <broad_targets>
{CNR1,GPR55}

> <broad_moa>
{"cannabinoid receptor antagonist"}

> <synonyms>
{Rimonabant,168273-06-1,168273061,Acomplia,Zimulti,SR141716,"SR 141716",SR141716A,UNII-RML78EN3XE,UNIIRML78EN3XE,"A 281","Rimonabant free base","SR 141716A",SR-141716A,RML78EN3XE,CHEMBL111,"Rimonabant
 (SR141716)",SR-141716,Rimoslim,CHEBI:34967,NCGC00164572-01,NCGC0016457201,(3H)SR141716A,T1519L,T1915,T1519,S3021,AM251,"Rimonabant hydrochloride"}

> <pdid>
PD003150

> <targets>
{"Cannabinoid Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{104850}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    7.0353   -4.7561    0.0000 C   0  0
    6.1914   -5.9962    0.0000 O   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.4991   -8.4771    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14  6  1  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23140

> <plate>
PLATE 008

> <well>
B3

> <supplier_cmpd_name>
YL-109

> <ctcr_id>
11744

> <supplier_cmpd_id>
T1960

> <smiles>
COc1cc(c2nc3ccccc3s2)ccc1O

> <pd_targets>
{MAPT,HPGD,GAA,DYRK1A,KDM4E,PYK,RAB9A,IMPA1,SMN1,ALDH1A1,GLA}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator",Hydrolase,Kinase,Eraser,Transferase,Reader,Oxidoreductase,"Protein Kinase","Lysine demethylase","Methyl-lysine/arginine binding protein","CMGC 
protein kinase group","Jumonji domain-containing","Tudor domain","CMGC protein kinase DYRK family","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Inositol phosphate turnover","Prostaglandin synthases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","1.14.11.- Histone demethylases","Inositol monophosphatase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Cell Cycle","Signal Transduction","Metabolism of RNA","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism",Mitotic,"Signaling 
by Rho GTPases","Inositol phosphate metabolism","Metabolism of non-coding RNA","Biological oxidations","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized pr
oresolving mediators (SPMs)","Diseases of carbohydrate metabolism","Mitotic G1 phase and G1/S transition","Rho GTPase cycle","Synthesis of IP2",IP,"and Ins in the cytosol","snRNP Assembly","Phase I - 
Functionalization of compounds","Sphingolipid metabolism","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","G0 and Early G1","RHOBT
B GTPase Cycle","Ethanol oxidation","Glycosphingolipid metabolism","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Glycogen storage disease type II (GAA)","RHOBTB3 ATPase 
cycle","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{L10,YL-109,YL109,36341-25-0,36341250,4-(BENZO(D)THIAZOL-2-YL)-2-METHOXYPHENOL,4(BENZO(D)THIAZOL2YL)2METHOXYPHENOL,"4-(1,3-benzothiazol-2-yl)-2-methoxyphenol","4(1,3benzothiazol2yl)2methoxyphenol","Ph
enol,4-(2-benzothiazolyl)-2-methoxy-","Phenol,4(2benzothiazolyl)2methoxy",CHEMBL1607932,2-(4-hydroxy-3-methoxyphenyl)benzo(d)thiazole,2(4hydroxy3methoxyphenyl)benzo(d)thiazole,"BAS 06998966",MLS000067
208,SCHEMBL1347142,D,T1960}

> <pdid>
PD078575

> <targets>
{AhR}

> <classes>
{Metabolism}

> <pubchem_cids>
{3155228}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    5.2121    2.9948    0.0000 C   0  0
    5.2066    1.4948    0.0000 C   0  0
    3.9046    0.7483    0.0000 O   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2111   -5.9837    0.0000 C   0  0
   -5.2189   -7.4837    0.0000 O   0  0
   -6.5072   -5.2269    0.0000 C   0  0
   -7.8111   -5.9702    0.0000 O   0  0
   -9.1071   -5.2134    0.0000 C   0  0
  -10.4114   -5.9544    0.0000 C   0  0
  -11.7052   -5.1954    0.0000 C   0  0
  -11.6948   -3.6954    0.0000 C   0  0
  -12.9887   -2.9365    0.0000 Cl  0  0
  -10.3906   -2.9544    0.0000 C   0  0
   -9.0968   -3.7134    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  3
 20 10  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23141

> <plate>
PLATE 008

> <well>
B4

> <supplier_cmpd_name>
Erastin

> <ctcr_id>
1289

> <supplier_cmpd_id>
T1765

> <smiles>
CCOc1ccccc1N2C(=O)c3ccccc3N=C2C(C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5

> <pd_targets>
{VDAC2,SLC7A11}

> <pathway_gtopdb>
{"Ion channel",Transporter,"Other ion channel","Electrochemical transporter","Mitochondrial and plastid porin family","SLC superfamily of solute carriers","Voltage-dependent anion-selective channel","
SLC03 and SLC07 families of heteromeric amino acid transporters (HATs)","SLC07 Cationic amino acid transporter/glycoprotein-associated family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","SLC7 family"}

> <pathway_reactome>
{"Metabolism of proteins","Transport of small molecules","Post-translational protein modification","SLC-mediated transmembrane transport",Deubiquitination,"Transport of inorganic cations/anions and am
ino acids/oligopeptides","Ub-specific processing proteases","Amino acid transport across the plasma membrane"}

> <broad_targets>
{VDAC2}

> <broad_moa>
{"ion channel antagonist"}

> <synonyms>
{ERASTIN,571203-78-6,571203786,MFCD09837984,CHEMBL401989,SCHEMBL4457820,"Erastin, >=98 (HPLC)",CHEBI:94287,AOB6043,DTXSID80458949,EX-A295,EXA295,HMS3653K21,HMS3868M03,BCP27907,2400AH,BDBM50376126,s724
2,AKOS025147365,CCG-269987,CCG269987,CS-1675,CS1675,"Erastin - CAS 571203-78-6","Erastin  CAS 571203786",SB19,T1765,E7781,S7242,Erastin,erastin}

> <pdid>
PD003697

> <targets>
{Ferroptosis}

> <classes>
{Metabolism}

> <pubchem_cids>
{11214940}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 N   0  0
  -11.6983    3.7390    0.0000 C   0  0
  -12.9973    4.4890    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0071   -7.5009    0.0000 Cl  0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.5981   -3.0050    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  3  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23142

> <plate>
PLATE 008

> <well>
B5

> <supplier_cmpd_name>
CHIR-99021

> <ctcr_id>
1214

> <supplier_cmpd_id>
T2310

> <smiles>
Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl

> <pd_targets>
{CCNB1,CCNB2,CCNB3,CDK1,GSK3B,CSNK1G1,GSK3A,MAPK1,RPS6KB1,LIMK1,CDK2,SLK,CLK4,TAOK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CK1 protein kinase group","AGC protein kinase group","TKL protein kinase group","STE protein kinase group","CMGC protein kinase CDK family"
,"CMGC protein kinase GSK family","CK1 protein kinase CK1 family","CMGC protein kinase MAPK family","AGC protein kinase RSK family","TKL protein kinase LISK family","STE protein kinase STE20 family","
CMGC protein kinase CLK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1","AGC protein kinase p70 subfamily","TKL protein kinase LIMK subfamily","STE protein kinase SLK subfamily
","STE protein kinase TAO subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","STE:
 Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Glycogen synthase kinase (GSK) family","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","Cyclin-depende
nt kinase (CDK) family","RSK family","TKL: Tyrosine kinase-like","STE20 family","CLK family","GSK subfamily","ERK subfamily","CDK1 subfamily","p70 subfamily","LIM domain kinase (LISK) family","SLK sub
family","TAO subfamily","LIMK subfamily"}

> <pathway_reactome>
{Disease,"Immune System","Cell Cycle","Signal Transduction","Developmental Biology","Gene expression (Transcription)","Infectious disease","Innate Immune System",Mitotic,"MTOR signalling","Nervous sys
tem development","RNA Polymerase II Transcription","SARS-CoV Infections","Toll-like Receptor Cascades","Regulation of mitotic cell cycle","mTORC1-mediated signalling","Axon guidance","Generic Transcri
ption Pathway","M Phase","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","APC/C-mediated degradation of cell cycle proteins","Semaphorin interactions","Transcriptional Regulation by TP53"
,"Mitotic Metaphase and Anaphase","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic pr
oteins","Sema4D in semaphorin signaling","Regulation of TP53 Activity","Mitotic Anaphase","Replication of the SARS-CoV-1 genome","MAP kinase activation","APC/C:Cdc20 mediated degradation of mitotic pr
oteins","Sema4D induced cell migration and growth-cone collapse","Regulation of TP53 Expression and Degradation","Separation of Sister Chromatids","MAPK targets/ Nuclear events mediated by MAP kinases
","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","ERK/MAPK targets","Cdc20:Phospho-APC/C mediated degradatio
n of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{CDK1,GSK3A,GSK3B,MAPK1}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{HIR9902,"HIR 9902",CHIR-99021,CHIR99021,"CHIR 99021",252917-06-9,252917069,"252917 06 9",CT99021,"CT 99021",CT-99021,"GSK-3 Inhibitor XVI","GSK3 Inhibitor XVI","GSK 3 Inhibitor XVI",UNII-234CMT4GK4,U
NII234CMT4GK4,"UNII 234CMT4GK4",CHIR-911,CHIR911,CHIR,S1263}

> <pdid>
PD003256

> <targets>
{GSK-3,GSK3}

> <classes>
{}

> <pubchem_cids>
{9956119}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
    7.7794  -12.0187    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4920   -5.2654    0.0000 C   0  0
    7.7894   -6.0199    0.0000 C   0  0
    9.0920   -5.2745    0.0000 C   0  0
   10.3893   -6.0290    0.0000 O   0  0
   11.6912   -5.2839    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    5.1933   -1.5053    0.0000 C   0  0
    6.4928   -0.7545    0.0000 C   0  0
    6.4933    0.7455    0.0000 O   0  0
    7.7919   -1.5045    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 25 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23143

> <plate>
PLATE 008

> <well>
B6

> <supplier_cmpd_name>
Loxiglumide

> <ctcr_id>
11745

> <supplier_cmpd_id>
T2312

> <smiles>
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1cc(c(cc1)Cl)Cl

> <pd_targets>
{CCKAR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Cholecystokinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Cholecystokinin receptors"}

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

> <broad_targets>
{CCKAR}

> <broad_moa>
{"CCK receptor antagonist"}

> <synonyms>
{LOXIGLUMIDE,107097-80-3,107097803,CR-1505,CR1505,Loxizin,"CR 1505",CHEMBL206025,MFCD00866772,"Loxiglumide (INN)","Loxiglumidum (Latin)","Loxiglumida (Spanish)",Loxiglumida,Loxiglumidum,"CCRIS 8590","
Loxiglumide (JAN/INN)",(+-)-4-(3,(+)4(3,4-Dichlorobenzamido)-N-(3-m,4Dichlorobenzamido)N(3m,T2312,Loxiglumide}

> <pdid>
PD008711

> <targets>
{CCK}

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

> <pubchem_cids>
{60182}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 N   0  0
   -6.4870   -5.2597    0.0000 C   0  0
   -7.7931   -3.0141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23144

> <plate>
PLATE 008

> <well>
B7

> <supplier_cmpd_name>
Atglistatin

> <ctcr_id>
7869

> <supplier_cmpd_id>
T1875

> <smiles>
CN(C)C(=O)Nc1cccc(c1)c2ccc(cc2)N(C)C

> <pd_targets>
{PNPLA2}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Acyl chain remodeling of DAG and TAG"}

> <broad_targets>
{}

> <broad_moa>
{"adipose triglyceride lipase inhibitor"}

> <synonyms>
{Atglistatin,1469924-27-3,1469924273,"3-(4'-(Dimethylamino)-(1,1'-biphenyl)-3-yl)-1,1-dimethylurea","3(4'(Dimethylamino)(1,1'biphenyl)3yl)1,1dimethylurea",CHEMBL3823931,MFCD28009494,"3-(4'-(Dimethylam
ino)-biphenyl-3-yl)-1,1-dimethylurea","3(4'(Dimethylamino)biphenyl3yl)1,1dimethylurea","3-(3-(4-(dimethylamino)phenyl)phenyl)-1,1-dimethylurea","3(3(4(dimethylamino)phenyl)phenyl)1,1dimethylurea",SCHE
MBL15186954,T1875,S7364}

> <pdid>
PD010336

> <targets>
{ATGL}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{71699712}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -4.0404    5.2322    0.0000 N   0  0
   -5.5083    5.5410    0.0000 C   0  0
   -6.2556    4.2405    0.0000 C   0  0
   -5.2496    3.1278    0.0000 S   0  0
   -6.1215    6.9108    0.0000 C   0  0
   -5.3381    8.1841    0.0000 C   0  0
   -6.0523    9.5032    0.0000 C   0  0
   -7.5518    9.5442    0.0000 C   0  0
   -8.3370    8.2662    0.0000 C   0  0
   -7.6228    6.9471    0.0000 C   0  0
   -5.2693   10.7836    0.0000 N   0  3
   -5.9854   12.1016    0.0000 O   0  0
   -3.7698   10.7452    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
M  CHG  2  26   1  28  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23145

> <plate>
PLATE 008

> <well>
B8

> <supplier_cmpd_name>
Ro 61-8048

> <ctcr_id>
11746

> <supplier_cmpd_id>
T1896

> <smiles>
COc1c(OC)cc(cc1)S(=O)(=O)Nc1nc(cs1)c1cc(ccc1)[N+](=O)[O-]

> <pd_targets>
{KMO}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.14.13.9 Kynurenine 3-monooxygenase"}

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

> <broad_targets>
{KMO}

> <broad_moa>
{"kynurenine 3-monooxygenase inhibitor"}

> <synonyms>
{"O 61804",AK312615,AS-16581,AS16581,"Ro 61-8048","Ro 618048",199666-03-0,199666030,Ro61-8048,Ro618048,"3,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide","3,4dimethoxyN(4(3nitrophenyl
)thiazol2yl)benzenesulfonamide",Ro-61-8048,"3,4-dimethoxy-N-(4-(3-nitrophenyl)-1,3-thiazol-2-yl)benzenesulfonamide","3,4dimethoxyN(4(3nitrophenyl)1,3thiazol2yl)benzenesulfonamide",CHEMBL134915,3,4-Dim
ethoxy-N-(4-(3-n,4DimethoxyN(4(3n,T1896}

> <pdid>
PD012982

> <targets>
{KMO,KMO}

> <classes>
{Metabolism}

> <pubchem_cids>
{5282337}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 S   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 C   0  0
    1.2902    8.2546    0.0000 F   0  0
   -1.3076    8.2492    0.0000 F   0  0
   -0.0103    9.0017    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23146

> <plate>
PLATE 008

> <well>
B9

> <supplier_cmpd_name>
XAV-939

> <ctcr_id>
1039

> <supplier_cmpd_id>
T1878

> <smiles>
Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F

> <pd_targets>
{PARP2,TNKS,TNKS2,PARP1,PARP14,PARP3,PARP4,WNT3A,AXIN2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction",Disease,"Base Excision Repair","Intracellular signaling by second messengers","Infectious disease","Diseases of signal transduction by growth factor receptors and s
econd messengers","Signaling by WNT","Resolution of Abasic Sites (AP sites)","PIP3 activates AKT signaling","Influenza Infection","SARS-CoV Infections","Signaling by WNT in cancer","TCF dependent sign
aling in response to WNT","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 Infection","S
ignaling by RNF43 mutants","Formation of the beta-catenin:TCF transactivating complex","POLB-Dependent Long Patch Base Excision Repair","Regulation of PTEN stability and activity","vRNA Synthesis","Tr
anslation of structural proteins","Binding of TCF/LEF:CTNNB1 to target gene promoters","Maturation of nucleoprotein"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{XAV939,XAV_939,"XAV 939",S1180,XAV-939}

> <pdid>
PD011102

> <targets>
{Wnt/beta-catenin}

> <classes>
{"Stem Cells & Wnt"}

> <pubchem_cids>
{2726824}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23147

> <plate>
PLATE 008

> <well>
B10

> <supplier_cmpd_name>
NSC 405020

> <ctcr_id>
2299

> <supplier_cmpd_id>
T1891

> <smiles>
CCCC(C)NC(=O)c1ccc(Cl)c(Cl)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{MMP1}

> <broad_moa>
{"matrix metalloprotease inhibitor"}

> <synonyms>
{"NSC 405020",7497-07-6,7497076,"3,4-dichloro-N-(pentan-2-yl)benzamide","3,4dichloroN(pentan2yl)benzamide",NSC-405020,NSC405020,"3,4-dichloro-N-pentan-2-ylbenzamide","3,4dichloroNpentan2ylbenzamide","
3,4-Dichloro-N-(1-Methylbutyl)benza-Mide","3,4DichloroN(1Methylbutyl)benzaMide","3,4-Dichloro-N-(1-methylbutyl)benzamide","3,4DichloroN(1methylbutyl)benzamide",STK029746,CHEMBL4303335,AOB6759,DTXSID,T
1891,S8072}

> <pdid>
PD010462

> <targets>
{MMP}

> <classes>
{Proteases}

> <pubchem_cids>
{346721}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    1.2692   -9.7483    0.0000 C   0  0
    2.5644  -10.5048    0.0000 C   0  0
    3.8672   -9.7614    0.0000 C   0  0  2  0  0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1647  -10.5157    0.0000 C   0  0
    5.1598  -12.0156    0.0000 O   0  0
    6.4672   -9.7699    0.0000 N   0  0
    7.7651  -10.5219    0.0000 C   0  0
    9.0653   -9.7740    0.0000 C   0  0
    9.0677   -8.2740    0.0000 O   0  0
    7.7699   -7.5219    0.0000 C   0  0
    6.4696   -8.2699    0.0000 C   0  0
   11.5677   -4.1332    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 15  1  0
 28 23  1  0
  3 29  1  6
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23148

> <plate>
PLATE 008

> <well>
B11

> <supplier_cmpd_name>
CP-640186 hydrochloride

> <ctcr_id>
11747

> <supplier_cmpd_id>
T3622

> <smiles>
C1C[C@H](CN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1.Cl

> <pd_targets>
{ACACA,ACACB}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Ligase}

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

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

> <broad_targets>
{ACACA,ACACB}

> <broad_moa>
{"acetyl-CoA carboxylase inhibitor"}

> <synonyms>
{"P640186 HYDROCHLORID","CP-640186 (hydrochloride)","CP640186 (hydrochloride)",591778-70-0,591778700,"CP-640186 hydrochloride","CP640186 hydrochloride","CP640186 HCl","591778-70-0 (HCl)","591778700 (H
Cl)",SCHEMBL6181697,"CP 640186 HCl",HY-15259A,HY15259A,CS-3135,CS3135,AS-58434,AS58434,"CP-640186 hydrochloride, >=95 (HPLC)","CP640186 hydrochloride, >=95 (HPLC)",T3622}

> <pdid>
PD017727

> <targets>
{ACC1,ACC2,Acetyl-CoA Carboxylase}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{23589188}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    5.6608   -1.8315    0.0000 O   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1253   -4.3743    0.0000 C   0  0
    6.5938   -4.6845    0.0000 N   0  0
    7.0602   -6.1110    0.0000 C   0  0
    8.5274   -6.4231    0.0000 C   0  0
    8.9907   -7.8498    0.0000 C   0  0
    7.9869   -8.9644    0.0000 C   0  0
    6.5197   -8.6523    0.0000 C   0  0
    6.0564   -7.2256    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.0972    0.1561    0.0000 C   0  0
    5.7073    1.5264    0.0000 C   0  0
    4.8256    2.7399    0.0000 C   0  0
    5.4357    4.1102    0.0000 Br  0  0
    3.3338    2.5831    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 14 20  1  0
 20 21  2  0
 21 12  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23149

> <plate>
PLATE 008

> <well>
C2

> <supplier_cmpd_name>
P7C3

> <ctcr_id>
11748

> <supplier_cmpd_id>
T1880

> <smiles>
OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{NAMPT}

> <broad_moa>
{"NAMPT inhibitor"}

> <synonyms>
{P7C3,301353-96-8,301353968,"1-(3,6-Dibromo-carbazol-9-yl)-3-phenylamino-propan-2-ol","1(3,6Dibromocarbazol9yl)3phenylaminopropan2ol","1-(3,6-dibromo-9H-carbazol-9-yl)-3-(phenylamino)propan-2-ol","1(3
,6dibromo9Hcarbazol9yl)3(phenylamino)propan2ol","3,6-Dibromo-alpha-((phenylamino)methyl)-9H-carbazole-9-ethanol","3,6Dibromoalpha((phenylamino)methyl)9Hcarbazole9ethanol",MFCD00572918,1-anilino-3-(3,1
anilino3(3,6-dibromocarbazol-9,6dibromocarbazol9,T1880}

> <pdid>
PD017918

> <targets>
{"nicotinamide phosphoribosyltransferase"}

> <classes>
{Others}

> <pubchem_cids>
{2836187}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 65 62  0  0  1  0            999 V2000
   14.2999    1.7500    0.0000 O   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 N   0  0
   11.6999    0.7500    0.0000 C   0  0  1  0  0  0
   11.7030    2.2508    0.0000 C   0  0
   13.0038    2.9994    0.0000 C   0  0
   13.0069    4.4994    0.0000 C   0  0
   13.8690    2.4979    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0  1  0  0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 N   0  0
    1.3000    2.2500    0.0000 N   0  0
    7.7969   -1.5008    0.0000 C   0  0
    6.4967   -2.2490    0.0000 O   0  0
   15.5999    0.0000    0.0000 C   0  0  1  0  0  0
   16.8999    0.7500    0.0000 N   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4991    0.7496    0.0000 O   0  0
   18.1999   -1.5000    0.0000 C   0  0
   15.5968   -1.5008    0.0000 C   0  0
   14.2960   -2.2494    0.0000 C   0  0
   14.2929   -3.7494    0.0000 C   0  0
   12.9982   -1.4971    0.0000 C   0  0
   23.2998    0.3750    0.0000 S   0  0
   22.0006   -0.3746    0.0000 O   0  0
   24.5991   -0.3746    0.0000 O   0  0
   23.2998    1.8750    0.0000 O   0  0
   23.2998   -1.1250    0.0000 O   0  0
   41.3997    1.7500    0.0000 O   0  0
   41.3997    0.7500    0.0000 C   0  0
   40.0997    0.0000    0.0000 N   0  0
   38.7997    0.7500    0.0000 C   0  0  1  0  0  0
   38.8028    2.2508    0.0000 C   0  0
   40.1036    2.9994    0.0000 C   0  0
   40.1067    4.4994    0.0000 C   0  0
   40.9688    2.4979    0.0000 C   0  0
   37.4997    0.0000    0.0000 C   0  0
   37.4997   -1.5000    0.0000 O   0  0
   36.1998    0.7500    0.0000 N   0  0
   34.8998    0.0000    0.0000 C   0  0  1  0  0  0
   33.5998    0.7500    0.0000 C   0  0
   32.2998    0.0000    0.0000 C   0  0
   30.9998    0.7500    0.0000 C   0  0
   29.6998    0.0000    0.0000 N   0  0
   28.3998    0.7500    0.0000 C   0  0
   27.1005    0.0004    0.0000 N   0  0
   28.3998    2.2500    0.0000 N   0  0
   34.8967   -1.5008    0.0000 C   0  0
   33.5966   -2.2490    0.0000 O   0  0
   42.6997    0.0000    0.0000 C   0  0  1  0  0  0
   43.9997    0.7500    0.0000 N   0  0
   45.2997    0.0000    0.0000 C   0  0
   46.5990    0.7496    0.0000 O   0  0
   45.2997   -1.5000    0.0000 C   0  0
   42.6966   -1.5008    0.0000 C   0  0
   41.3958   -2.2494    0.0000 C   0  0
   41.3927   -3.7494    0.0000 C   0  0
   40.0981   -1.4971    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 12 20  1  0
 20 21  2  0
  2 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
 31 35  1  0
 36 37  2  0
 37 38  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 39 44  1  0
 44 45  2  0
 44 46  1  0
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 47 55  1  0
 55 56  2  0
 37 57  1  0
 57 58  1  1
 58 59  1  0
 59 60  2  0
 59 61  1  0
 57 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23150

> <plate>
PLATE 008

> <well>
C3

> <supplier_cmpd_name>
Leupeptin Hemisulfate

> <ctcr_id>
11749

> <supplier_cmpd_id>
T6564

> <smiles>
O=C(N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C=O)[C@@H](NC(=O)C)CC(C)C.S(=O)(=O)(O)O.O=C(N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C=O)[C@@H](NC(=O)C)CC(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Leupeptin hemisulfate",103476-89-7,103476897,UNII-05V9Y5208M,UNII05V9Y5208M,"Leupeptin hemisulfate anhydrous",05V9Y5208M,"Leupeptin hemisulfate salt",MFCD00037012,"leupeptin sulfate","Leupetin hemis
ulfate","Leupeptin hydrogen sulphate",Leupeptin,">4000 U",T6564,"Leupeptin Hemisulfate"}

> <pdid>

> <targets>
{"Cysteine protease","Serine Protease"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{2733491}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0  1  0  0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 C   0  0
   -6.4957   -0.7554    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 N   0  0
   -6.4914   -3.7570    0.0000 C   0  0
   -6.4892   -5.2579    0.0000 C   0  0
   -7.7856   -6.0124    0.0000 C   0  0
   -7.7804   -7.5124    0.0000 C   0  0
   -6.4788   -8.2579    0.0000 C   0  0
   -5.1824   -7.5034    0.0000 C   0  0
   -5.1876   -6.0034    0.0000 C   0  0
   -6.4736   -9.7579    0.0000 F   0  0
   -9.0873   -5.2670    0.0000 F   0  0
   -2.5981    3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16  5  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 22 28  1  0
 10 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23151

> <plate>
PLATE 008

> <well>
C4

> <supplier_cmpd_name>
Cabotegravir

> <ctcr_id>
11750

> <supplier_cmpd_id>
T6098

> <smiles>
C[C@H]1CO[C@H]2N1C(=O)c1c(c(=O)c(cn1C2)C(=O)NCc1c(cc(cc1)F)F)O

> <pd_targets>
{}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{Cabotegravir,1051375-10-0,1051375100,GSK1265744,GSK744,"Cabotegravir (GSK744, GSK1265744)",GSK1265744A,UNII-HMH0132Z1Q,UNIIHMH0132Z1Q,GSK-1265744,S-265744,S265744,"GSK744 (S/GSK1265744)",HMH0132Z1Q,G
SK-1265744A,CAB,"Cabotegravir (USAN:INN)","GSK744 LAP",Vocabria,"GSK744 LA",T6098}

> <pdid>
PD012552

> <targets>
{"HIV integrase"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{54713659}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.1996   -1.4928    0.0000 F   0  0
   -3.8964    0.7545    0.0000 F   0  0
   -5.1966    0.0070    0.0000 F   0  0
    0.3114    2.9665    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    2.5536    4.4230    0.0000 N   0  0
    2.0411    5.8141    0.0000 C   0  0
    3.2309    6.7275    0.0000 C   0  0
    4.4673    5.8782    0.0000 C   0  0
    4.0417    4.4399    0.0000 N   0  0
    3.1945    8.2253    0.0000 C   0  0
    4.4744    9.0075    0.0000 O   0  0
    1.8773    8.9431    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15  2  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23152

> <plate>
PLATE 008

> <well>
C5

> <supplier_cmpd_name>
HIF-PHD Inhibitor II

> <ctcr_id>
11751

> <supplier_cmpd_id>
T3180

> <smiles>
c1c2c(cc(c1Cl)OC(F)(F)F)nc([nH]2)n1cc(cn1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"IFPHD INHIBITOR I",JNJ-42041935,JNJ42041935,1193383-09-3,1193383093,UNII-T4PPL01131,UNIIT4PPL01131,CHEMBL3115312,T4PPL01131,"JNJ 42041935",SCHEMBL1192988,EX-A740,EXA740,BCP16311,BDBM50446900,MFCD255
41711,ZINC68199903,AKOS030260391,CS-4216,CS4216,NCGC00484069-01,NCGC0048406901,AK547071,BS-14602,BS14602,HY-12832,HY12832,J-,J,T3180,"HIF-PHD Inhibitor II"}

> <pdid>

> <targets>
{PHD1,PHD2,PHD3}

> <classes>
{Metabolism,Chromatin/Epigenetic}

> <pubchem_cids>
{45102710}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 37  0  0  0  0            999 V2000
    6.4643   -9.7605    0.0000 C   0  0
    6.4719   -8.2606    0.0000 N   0  0
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -3.9374   -7.0521    0.0000 N   0  0
   -2.5250   -7.5572    0.0000 C   0  0
   -1.6082   -6.3700    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -2.0990   -3.6745    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 27 28  2  0
 28 20  1  0
 19 29  1  0
 29 16  1  0
 29 30  2  0
 30 13  1  0
  5 31  1  0
 31 32  1  0
 32  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23153

> <plate>
PLATE 008

> <well>
C6

> <supplier_cmpd_name>
URMC-099

> <ctcr_id>
11594

> <supplier_cmpd_id>
T6057

> <smiles>
CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)CC1

> <pd_targets>
{MAP3K2,IGF1R,MAPK8,ROCK1,DLK1,MAP3K10,CDK1,SGK1,ROCK2,ABL1,CYP3A4,MAP3K9,MAPK14,NTRK2,FLT3,SYK,LCK,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,AURKB,MAP3K11,FLT1,LRRK2,ZAP70,MAPK1,MET,AURKC,CHUK
,AURKA,SRC,INSR,DAPK3,CDK2,IKBKB,NTRK1,KCNH2,SRPK2,CDKL2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Kinase,"Cytochrome P450","Voltage-gated ion channel","Protein Kinase","Cytochrome P450 family 3","Potassium channels","STE protein kinase group","TK protei
n kinase group","CMGC protein kinase group","AGC protein kinase group","TKL protein kinase group","Cytochrome P450 family 3A","CAMK protein kinase group","Other protein kinase group","Voltage-gated po
tassium channel","STE protein kinase STE11 family","Tyrosine protein kinase InsR family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","TKL protein kinase MLK family","CMGC protei
n kinase CDK family","AGC protein kinase SGK family","Tyrosine protein kinase Abl family","Cytochrome P450 3A4","Tyrosine protein kinase Trk family","Tyrosine protein kinase PDGFR family","Tyrosine pr
otein kinase Syk family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK1 family","Other protein kinase AUR family","Tyrosine protein kinase VEGFR family","TKL protein kinase LRRK famil
y","Tyrosine protein kinase Met family","Other protein kinase IKK family","CAMK protein kinase DAPK family","CMGC protein kinase SRPK family","CMGC protein kinase CDKL family","STE protein kinase MEKK
2","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase p38 subfamily","CAMK protein kin
ase AMPK subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Voltage-gated ion channels","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Rece
ptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CYP3 family","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","STE11 fa
mily","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","DMPK family","TKL: Tyrosine kinase-like","Cyclin-dependent kinase (CDK) family","SGK family","Other protein kinases","Dea
th-associated kinase (DAPK) family","Voltage-gated potassium channels","SRPK family","Cyclin-dependent kinase-like (CDKL) family","Receptor tyrosine kinases (RTKs)","JNK subfamily","Rho kinase","Mixed
 Lineage Kinase (MLK) family","CDK1 subfamily","Non-receptor tyrosine kinases (nRTKs)","p38 subfamily","Aurora kinase (Aur) family","Leucine-rich repeat kinase (LRRK) family","ERK subfamily","IKK fami
ly","Type II RTKs: Insulin receptor family","MLK subfamily","Abl family","Type VII RTKs: Neurotrophin receptor/Trk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Syk family","Src fami
ly","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Developmental Biology","Cell Cycle","Gene expression (Transcription)",Disease,Metabolism,"Programmed Cell Death","Muscle contraction","Signaling by Receptor Tyr
osine Kinases","Innate Immune System","Nervous system development","Signaling by NOTCH",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Metabolism of lipids","Diseases of signal transd
uction by growth factor receptors and second messengers","Signaling by Non-Receptor Tyrosine Kinases","Adaptive Immune System","Intracellular signaling by second messengers",Apoptosis,"Cardiac conduct
ion","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Toll-like Receptor Cascades","Axon guidance","Signaling by NOTCH1","Regulation of mitotic cell cycle","Generic Transcription P
athway","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","Signaling by Insulin receptor","HIV Infection","M Phase","Oncogenic MAPK signaling","Si
gnaling by VEGF","Signaling by PTK6","TCR signaling","PIP3 activates AKT signaling","Caspase activation via extrinsic apoptotic signalling pathway","Phase 3 - rapid repolarisation","IGF1R signaling ca
scade","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Activated NOTCH1 Transmits Signal to the Nucleus","APC/C-mediated degradation of cell cycle proteins","Transcriptional Regulatio
n by TP53","Parasite infection","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Insulin receptor signalling cascade","Leishmania parasite growth and survival","Host Interactions of HIV
 factors","Mitotic Metaphase and Anaphase","Signaling by RAS mutants","VEGF ligand-receptor interactions","PTK6 promotes HIF1A stabilization","Generation of second messenger molecules","Toll Like Rece
ptor 4 (TLR4) Cascade","Negative regulation of the PI3K/AKT network","Caspase activation via Dependence Receptors in the absence of ligand","IRS-related events triggered by IGF1R","MyD88 cascade initi
ated on plasma membrane","Sema4D in semaphorin signaling","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity","Leishmania phagocytosis","Biosyn
thesis of maresins","Activation of TRKA receptors","IRS-mediated signalling","Anti-inflammatory response favouring Leishmania parasite infection","The role of Nef in HIV-1 replication and disease path
ogenesis","Mitotic Anaphase","Signaling downstream of RAS mutants","VEGF binds to VEGFR leading to receptor dimerization","MyD88-independent TLR4 cascade","Signalling to ERKs",PI5P,"PP2A and IER3 Regu
late PI3K/AKT Signaling","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degr
adation","FCGR3A-mediated phagocytosis","Biosynthesis of maresin-like SPMs","NGF-independant TRKA activation","PI3K Cascade","FCGR3A-mediated IL10 synthesis","Nef-mediates down modulation of cell surf
ace receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","TRIF(TICAM1)-mediated TLR4 signaling","Regulatio
n of TP53 Activity through Phosphorylation","Signalling to RAS","Prolonged ERK activation events","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle p
roteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","IKK complex recruitment mediated by RIP1","p38MAPK events","ARMS-mediate
d activation","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CDKL2,DAPK3,FLT3,LRRK2,MAP3K10,MAP3K11,MAP3K2,MAP3K9,SRPK2}

> <broad_moa>
{"mixed lineage kinase inhibitor"}

> <synonyms>
{RMC09,HMS3674I17,BCP11155,URMC-099,URMC099,1229582-33-5,1229582335,CHEMBL2436978,C27H27N5,"compound 1 (PMID 24044867)",SCHEMBL722076,GTPL8106,"URMC 099;URMC099",SYN1211,EX-A1276,EXA1276,BDBM50441567,
MFCD28168077,s7343,ZINC68243575,CCG-268902,CCG268902,NCGC00386408-03,NCGC0038640803,AC-33141,AC33141,AS-16339,AS16339,DA-,DA,T6057}

> <pdid>
PD003213

> <targets>
{LRRK2,"Aurora A","Aurora B","Aurora C",Abl1,CDK1,CDK2,c-Met,DLK,IGF-1R,"Insulin Receptor",MEKK2,MLK1,MLK2,MLK3,ROCK1,ROCK2,SGK,SGK1,Lck,Syk,TrkA,TrkB,VEGFR1/FLT1,Autophagy,"Mixed Lineage Kinase"}

> <classes>
{Cell Cycle/Checkpoint,Angiogenesis,Autophagy,DNA Damage/DNA Repair,MAPK,Metabolism,Tyrosine Kinase/AdaptorsChromatin/EpigeneticCytoskeletal SignalingStem Cells,MAPK/ERK Pathway}

> <pubchem_cids>
{54764565}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    6.0753   -1.3997    0.0000 C   0  0
    5.0512   -2.4957    0.0000 C   0  0
    5.4884   -3.9306    0.0000 C   0  0
    6.9497   -4.2694    0.0000 F   0  0
    4.4644   -5.0266    0.0000 C   0  0
    3.0032   -4.6878    0.0000 C   0  0
    2.5660   -3.2530    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -3.3305   -4.5751    0.0000 C   0  0
   -4.8134   -4.8011    0.0000 C   0  0
   -5.3592   -6.1983    0.0000 C   0  0
   -4.4221   -7.3695    0.0000 C   0  0
   -4.9679   -8.7667    0.0000 N   0  0
   -2.9392   -7.1436    0.0000 N   0  0
   -2.3934   -5.7464    0.0000 C   0  0
    4.9018   -6.4623    0.0000 S   0  0
    6.3629   -6.8020    0.0000 O   0  0
    3.8775   -7.5580    0.0000 O   0  0
    5.3384   -7.8974    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 11  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
  5 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23154

> <plate>
PLATE 008

> <well>
C7

> <supplier_cmpd_name>
XL388

> <ctcr_id>
3113

> <supplier_cmpd_id>
T6030

> <smiles>
Cc1c(F)c(ccc1C(=O)N2CCOc3ccc(cc3C2)c4ccc(N)nc4)S(=O)(=O)C

> <pd_targets>
{MTOR,PRKDC}

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

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

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

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{XL388,1251156-08-7,1251156087,XL-388,"XL 388",UNII-B7I5G3Z7XR,UNIIB7I5G3Z7XR,B7I5G3Z7XR,CHEMBL2333365,GTPL7973,SCHEMBL3761352,SYN1186,BCP07897,EX-A1571,EXA1571,2808AH,BDBM50429867,s7035,ZINC95550928,
AKOS024458404,CCG-269288,CCG269288,CS-1535,CS1535,SB16471,NCGC00351483-07,NCGC0035148307,NCGC00351483-09,NCGC0035148309,AC-31526,AC31526,AK,T6030,S7035}

> <pdid>
PD021598

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{59604787}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
   11.6385   -6.3384    0.0000 C   0  0
   10.1470   -6.4975    0.0000 N   0  0
    9.3990   -7.7977    0.0000 C   0  0
    7.9313   -7.4881    0.0000 C   0  0
    6.8117   -8.4874    0.0000 C   0  0
    5.3596   -8.1326    0.0000 C   0  0
    4.3234   -9.2171    0.0000 C   0  0
    4.7445  -10.6568    0.0000 N   0  0
    6.2018  -11.0120    0.0000 C   0  0
    7.2381   -9.9275    0.0000 C   0  0
    7.7911   -6.0075    0.0000 C   0  0
    9.1416   -5.3843    0.0000 N   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  2  0
 12  2  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
 16 29  1  0
 29 30  2  0
 30 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23155

> <plate>
PLATE 008

> <well>
C8

> <supplier_cmpd_name>
Mardepodect

> <ctcr_id>
4572

> <supplier_cmpd_id>
T6042

> <smiles>
Cn1cc(c2ccncc2)c(n1)c3ccc(OCc4ccc5ccccc5n4)cc3

> <pd_targets>
{PDE10A}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 10","Phosphodiesterase 10A"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{Hemostasis,"Platelet homeostasis","Nitric oxide stimulates guanylate cyclase","cGMP effects"}

> <broad_targets>
{PDE10A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{PF-2545920,PF2545920,Mardepodect,898562-94-2,898562942,1292799-56-4,1292799564,MP-10,MP10,PF-02545920,PF02545920,UNII-R9Y8EY0G42,UNIIR9Y8EY0G42,"PF 2545920",R9Y8EY0G42,"(11C)MP 10",2-((4-(1-Methyl-4-
(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)methyl)quinoline,2((4(1Methyl4(pyridin4yl)1Hpyrazol3yl)phenoxy)methyl)quinoline,"PF-2545920 hydrochloride","PF2545920 hydrochloride",2-(4-(1-methyl-4-py,2(4(1met
hyl4py,T6042,S2687}

> <pdid>
PD004447

> <targets>
{PDE}

> <classes>
{}

> <pubchem_cids>
{11581936}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 34  0  0  1  0            999 V2000
   10.3716  -16.5265    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
   11.6740  -14.2788    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0  2  0  0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0  2  0  0  0
    5.1807  -10.5111    0.0000 C   0  0
    3.8834   -9.7566    0.0000 C   0  0
    2.5815  -10.5016    0.0000 C   0  0
    3.8868   -8.7566    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.3204   -8.0102    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    7.7882   -3.0088    0.0000 C   0  0
    5.6234   -3.2592    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.7602   -3.2585    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.3771  -12.0218    0.0000 C   0  0
   10.3776  -10.5218    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  5 33  1  0
 33 34  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23156

> <plate>
PLATE 008

> <well>
C9

> <supplier_cmpd_name>
MG-132

> <ctcr_id>
7220

> <supplier_cmpd_id>
T2154

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O

> <pd_targets>
{CAPN9,CAPN2,CTSB,CTSK,PSMB5,ALDH1A1,PSMB1,PSMB2,PSMB9,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB10,PSMB11,PSMB3,PSMB4,PSMB6,PSMB7,PSMB8,NFKBIA}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Hydrolase,Protease,Oxidoreductase,"Cysteine protease","Threonine protease","Cysteine protease CA clan","Threonine protease PBT clan","Cysteine protease C2 family","Cy
steine protease C1A family","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","PB: Threonine (T) Peptidases","C2: Calpain","C1: Papain","T1: Proteasome"}

> <pathway_reactome>
{"Extracellular matrix organization",Disease,"Immune System","Gene expression (Transcription)","Cell Cycle",Metabolism,"Degradation of the extracellular matrix","Diseases of programmed cell death","In
nate Immune System","RNA Polymerase II Transcription",Mitotic,"Biological oxidations","Neurodegenerative Diseases","Toll-like Receptor Cascades","Generic Transcription Pathway","Regulation of mitotic 
cell cycle","Phase I - Functionalization of compounds","Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models","Trafficking and processing of endosomal TLR","Tran
scriptional regulation by RUNX1","APC/C-mediated degradation of cell cycle proteins","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","RUNX1 regulates transcription of genes involved in diffe
rentiation of keratinocytes","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","MyD88 cascade initiated on plasma membrane","APC/C:Cdc20 mediated degradation of mitotic pr
oteins","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho
-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PSMB1}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{G13,BRD-K60230970-001-04-3,BRDK60230970001043,BRD-K60230970-001-05-0,BRDK60230970001050,BRD-K60230970-001-06-8,BRDK60230970001068,BRD-K60230970-001-07-6,BRDK60230970001076,BRD-K60230970-001-08-4,BRDK
60230970001084,BRD-K60230970-001-10-0,BRDK60230970001100,"MG-132 - CAS 133407-82-6","MG132  CAS 133407826",MG-132,MG132,133407-82-6,133407826,Z-Leu-leu-leu-al,ZLeuleuleual,"MG 132",Zlllal,Z-LLL-CHO,ZL
LLCHO,Zlll-cho,Zlllcho,Z-Leu-,ZLeu,S2619}

> <pdid>
PD003402

> <targets>
{Proteasome}

> <classes>
{}

> <pubchem_cids>
{462382}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -3.3031    3.1008    0.0000 F   0  0
   -1.0341    4.4110    0.0000 F   0  0
    2.5826   -7.5048    0.0000 C   0  0
    1.2823   -8.2526    0.0000 O   0  0
    3.8809   -8.2579    0.0000 N   0  0
    3.8788   -9.7587    0.0000 C   0  0
    5.1752  -10.5132    0.0000 C   0  0
    5.1701  -12.0132    0.0000 C   0  0
    3.8685  -12.7588    0.0000 C   0  0
    2.5720  -12.0043    0.0000 N   0  0
    2.5772  -10.5043    0.0000 C   0  0
    6.4768   -9.7677    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 15 17  1  0
 15 18  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 23 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23157

> <plate>
PLATE 008

> <well>
C10

> <supplier_cmpd_name>
JNJ-42165279

> <ctcr_id>
11752

> <supplier_cmpd_id>
T3215

> <smiles>
C1CN(CCN1Cc1cc2c(cc1)OC(O2)(F)F)C(=O)Nc1c(ccnc1)Cl

> <pd_targets>
{FAAH,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Endocannabinoid turnover","Cytochrome P450","<i>N</i>-Acylethanolamine turnover","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Fatty acid metabolism","Phase I - Functionalization of compounds","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate typ
e",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{FAAH}

> <broad_moa>
{"FAAH inhibitor"}

> <synonyms>
{NJ4216527,AK547253,AS-74649,AS74649,HY-19636,HY19636,JNJ-42165279,JNJ42165279,1346528-50-4,1346528504,UNII-AH2E5UQ11Y,UNIIAH2E5UQ11Y,AH2E5UQ11Y,GTPL9012,SCHEMBL2585102,CHEMBL4297294,BDBM174013,BCP165
94,EX-A2790,EXA2790,ZINC168658420,CS-5411,CS5411,DB15173,SB19640,AC-30623,AC30623,"Example 1 (WO2011139951 A1)",S0497,T3215}

> <pdid>
PD049087

> <targets>
{hFAAH,rFAAH,Autophagy,FAAH}

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

> <pubchem_cids>
{54576693}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    5.1464  -19.5089    0.0000 O   0  0
    6.4491  -18.7653    0.0000 C   0  0
    7.7442  -19.5220    0.0000 O   0  0
    6.4573  -17.2645    0.0000 C   0  0
    5.1631  -16.5047    0.0000 C   0  0
    5.1730  -15.0047    0.0000 O   0  0
    3.8588  -17.2456    0.0000 O   0  0
    7.7607  -16.5204    0.0000 C   0  0
    7.7690  -15.0196    0.0000 C   0  0
    9.0706  -14.2741    0.0000 C   0  0
    9.0758  -12.7741    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    6.4778  -12.7651    0.0000 C   0  0
    6.4726  -14.2651    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -5.1065    0.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 33 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23158

> <plate>
PLATE 008

> <well>
C11

> <supplier_cmpd_name>
AZ-33

> <ctcr_id>
11753

> <supplier_cmpd_id>
T3175

> <smiles>
O=C(O)C(C(=O)O)Cc1ccc(cc1)CCCC(=O)NCCC(=O)Nc1ccc2c(c1)sc(n2)C

> <pd_targets>
{LDHA,LDHB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Z3,AZ-33,AZ33,1370290-34-8,1370290348,"LDHA Inhibitor, 33",88N,"LDHA Inhibitor 33",CHEMBL2059811,BDBM86137,EX-A797,EXA797,AZ-33(AZ33),AZ33(AZ33),BCP16056,MFCD29913759,NSC773174,ZINC84690296,AKOS02675
1498,NSC-773174,"AZ-33;AZ 33; LDHA Inhibitor 33","AZ33;AZ 33; LDHA Inhibitor 33",DB-104096,DB104096,A13341,J-690146,J690146,Q274513,T3175}

> <pdid>
PD056462

> <targets>
{LDHA}

> <classes>
{Metabolism}

> <pubchem_cids>
{56844254}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2111   -5.9837    0.0000 C   0  0
   -5.2189   -7.4837    0.0000 O   0  0
   -6.5065   -5.2274    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5627    0.0004    0.0000 C   0  0
   -3.8792    2.2803    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2810    2.2196    0.0000 C   0  0
   -0.0353    4.4996    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24  4  1  0
 24 25  1  0
 24 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23159

> <plate>
PLATE 008

> <well>
D2

> <supplier_cmpd_name>
Bexarotene

> <ctcr_id>
6241

> <supplier_cmpd_id>
T6410

> <smiles>
Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C

> <pd_targets>
{RXRA,RXRB,RXRG,PPARG,RORC,RARA,BLM,KMT2A,MEN1,RARB,RECQL,RARG,CYP26A1,CYP26B1,NR1H2,NR4A2,NR1H3}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Nuclear receptor",Reader,"Cytochrome P450","Nuclear hormone receptor subfamily 2","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytochrome 
P450 family 26","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group
 B","Cytochrome P450 family 26A","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear
 hormone receptor subfamily 2 group B member 3","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 gr
oup B member 1","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Cytochrome P450 26A1","Nuclear hormone receptor subfamily 1 group H mem
ber 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","2B. Retinoid X receptors","1C. Peroxisome proliferator-activated receptors","1F. Retinoic acid-related orphans","1B. Retinoic acid rec
eptors",CYP24,"CYP26 and CYP27 families","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of proteins","DNA Repair","Metabolism of lipids","RNA Polymerase II Transcription","Post-translational protein modification","DNA Double-Stran
d Break Repair","Biological oxidations","Metabolism of steroids","Generic Transcription Pathway",SUMOylation,"Homology Directed Repair","Phase I - Functionalization of compounds","Bile acid and bile s
alt metabolism","Nuclear Receptor transcription pathway","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous
 Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Synthesis of bile acids and bile salts","MECP2 regulates transcription factors","RUNX3 Regulates 
Immune Response and Cell Migration","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)",Vitamins,"Synthesis of bile acids and bile salts via 27-hydroxycholesterol","H
omologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{RXRA,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{Bexarotene,153559-49-0,153559490,Targretin,Targrexin,LGD1069,"LGD 1069",LGD-1069,LG100069,UNII-A61RXM4375,UNIIA61RXM4375,Targretyn,"4-(1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl)benz
oic acid","4(1(3,5,5,8,8pentamethyl6,7dihydronaphthalen2yl)ethenyl)benzoic acid",166175-31-1,166175311,CHEMBL1023,"LG 100069",LG-100069,Targret,CHEBI:5,T6410,11571,bexarotene,BEXAROTENE}

> <pdid>
PD003617

> <targets>
{RXR AGONIST,Autophagy,RAR/RXR}

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

> <pubchem_cids>
{82146}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -6.4946   -3.7544    0.0000 C   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -7.9296   -1.5230    0.0000 C   0  0
   -9.3962   -1.2084    0.0000 N   0  0
  -10.1486   -2.5060    0.0000 C   0  0
   -9.1471   -3.6226    0.0000 N   0  0
   -9.4531   -5.0892    0.0000 C   0  0
  -10.8784   -5.5593    0.0000 C   0  0
  -11.1870   -7.0272    0.0000 C   0  0
  -12.6125   -7.4940    0.0000 C   0  0
  -13.7295   -6.4929    0.0000 C   0  0
  -13.4211   -5.0250    0.0000 C   0  0
  -11.9956   -4.5582    0.0000 C   0  0
  -15.1558   -6.9600    0.0000 C   0  0
  -16.5813   -7.4268    0.0000 N   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -3.9015    0.7475    0.0000 O   0  0
    0.0000    3.0000    0.0000 Cl  0  0
    3.7990   -2.2466    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  3  0
 10 26  1  0
 26 27  1  0
 27  7  1  0
 27 28  2  0
  3 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23160

> <plate>
PLATE 008

> <well>
D3

> <supplier_cmpd_name>
L-778123 hydrochloride

> <ctcr_id>
11754

> <supplier_cmpd_id>
T3182

> <smiles>
c1cc(cc(c1)N1CCN(Cc2cncn2Cc2ccc(cc2)C#N)CC1=O)Cl.Cl

> <pd_targets>
{FNTA,PGGT1B,FNTB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"2.5.1.58 Protein farnesyltransferase"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Visual phototransduction","The phototransduction cascade",Inactivation,"recovery and regulation
 of the phototransduction cascade"}

> <broad_targets>
{FNTA,FNTB,PGGT1B}

> <broad_moa>
{"farnesyltransferase inhibitor"}

> <synonyms>
{"778123 HYDROCHLORID",253863-00-2,253863002,"L-778123 hydrochloride","L778123 hydrochloride","L-778123 (hydrochloride)","L778123 (hydrochloride)","L-778123 Hcl","L778123 Hcl",L-778123,L778123,"L 7781
23",UNII-2A2059P49U,UNII2A2059P49U,"L-778,123","L778,123",2A2059P49U,"253863-00-2 (HCl)","253863002 (HCl)",l-778123hcl,l778123hcl,"L 778,123",SCHEMBL7195543,CHEMBL429,T3182}

> <pdid>
PD005440

> <targets>
{Farnesyl transferase (FTase),Farnesyl Transferase}

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

> <pubchem_cids>
{216453}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2494    0.0000 N   0  0
    0.0000    3.0008    0.0000 S   0  0
    1.2985    3.7517    0.0000 O   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 F   0  0
    3.8070   -0.3743    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23161

> <plate>
PLATE 008

> <well>
D4

> <supplier_cmpd_name>
AEBSF hydrochloride

> <ctcr_id>
11755

> <supplier_cmpd_id>
T6370

> <smiles>
c1cc(ccc1CCN)S(=O)(=O)F.Cl

> <pd_targets>
{TP53,TSHR,CYP2D6,TMPRSS4,CHRM1,CYP1A2,F2,AMPC}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450",Protease,Hydrolase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Serine prot
ease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 1A","Serine protease PA clan
","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P450 1A1","Serine protease S1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Peptidases and proteinases","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (musca
rinic)","CYP1 family","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"Signal Transduction","Cell Cycle Checkpoints","Infectious disease","Biological oxidations","Signaling by GPCR","Diseases of hemostasis","G1/S DNA Damage Checkpoints",
"Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","p53-Dependent G1/S DNA damage ch
eckpoint","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Defective factor VIII causes hemophilia A","p53-Dependent G1 
DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding receptors","Defective F8 cleavage by thrombin","Stabilization of p53","ADORA
2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Autodegradation of the E
3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K-7365,K7365,M01245,30827-99-7,30827997,"4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride","4(2Aminoethyl)benzenesulfonyl fluoride hydrochloride","AEBSF HCl","AEBSF hydrochloride",AEBSF,"Pefabl
oc SC","AEBSF (hydrochloride)","AEBSF, Hydrochloride",MFCD00132962,"4-(2-Aminoethyl)benzene-1-sulfonyl f","4(2Aminoethyl)benzene1sulfonyl f",T6370}

> <pdid>
PD005322

> <targets>
{"Serine Protease"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{186136}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 17 19  2  0
 19  6  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23162

> <plate>
PLATE 008

> <well>
D5

> <supplier_cmpd_name>
Ferrostatin-1

> <ctcr_id>
2758

> <supplier_cmpd_id>
T6500

> <smiles>
CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"ferroptosis inhibitor"}

> <synonyms>
{Ferrostatin-1,Ferrostatin1,347174-05-4,347174054,"Ethyl 3-amino-4-(cyclohexylamino)benzoate","Ethyl 3amino4(cyclohexylamino)benzoate","Ferrostatin-1 (Fer-1)","Ferrostatin1 (Fer1)",Fer-1,Fer1,"Ferrost
atin 1","Benzoic acid, 3-amino-4-(cyclohexylamino)-, ethyl ester","Benzoic acid, 3amino4(cyclohexylamino), ethyl ester",MFCD08072959,"3-amino-4-(cyclohexylamino)-benzoic acid, ethyl ester","3amino4(cy
clohexylamino)benzoic acid, ethyl ester",SCHEMB,T6500,S7243}

> <pdid>
PD010384

> <targets>
{Ferroptosis}

> <classes>
{Metabolism}

> <pubchem_cids>
{4068248}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 11  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3992    0.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23163

> <plate>
PLATE 008

> <well>
D6

> <supplier_cmpd_name>
DMOG

> <ctcr_id>
11475

> <supplier_cmpd_id>
T1939

> <smiles>
COC(=O)CNC(=O)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DMOG,89464-63-1,89464631,dimethyloxalylglycine,DIMETHYLOXALOYLGLYCINE,"Dimethyloxallyl glycine","methyl 2-((2-methoxy-2-oxoethyl)amino)-2-oxoacetate","methyl 2((2methoxy2oxoethyl)amino)2oxoacetate","
dimethyloxaloylglycine (dmog)","N-(2-Methoxy-2-oxoacetyl)glycine methyl ester","N(2Methoxy2oxoacetyl)glycine methyl ester",N-(methoxyoxoacetyl)-glycine,N(methoxyoxoacetyl)glycine,T1939}

> <pdid>
PD012514

> <targets>
{HIF-PH,Autophagy,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{560326}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -3.8983   -0.7513    0.0000 O   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 N   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
    5.1819    6.0161    0.0000 O   0  0
    5.1746    7.5169    0.0000 C   0  0
    6.4684    8.2760    0.0000 C   0  0
    6.4580    9.7759    0.0000 C   0  0
    5.1538   10.5169    0.0000 N   0  0
    3.8600    9.7579    0.0000 C   0  0
    3.8704    8.2580    0.0000 C   0  0
    5.1403   12.0177    0.0000 C   0  0
    6.4328   12.7789    0.0000 O   0  0
    3.8343   12.7572    0.0000 O   0  0
    3.8209   14.2580    0.0000 C   0  0
    2.5156   14.9971    0.0000 C   0  0
    5.1133   15.0192    0.0000 C   0  0
    5.1954    3.0153    0.0000 O   0  0
    6.4908    3.7717    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 14 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23164

> <plate>
PLATE 008

> <well>
D7

> <supplier_cmpd_name>
APD597

> <ctcr_id>
11756

> <supplier_cmpd_id>
T3176

> <smiles>
Cc1c(ccc(n1)S(=O)(=O)C)Nc1c(c(ncn1)OC1CCN(CC1)C(=O)OC(C)C)OC

> <pd_targets>
{KCNH2,CYP2C9,GPR119}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor","Potassium channels","Cytochrome P450 family 2","Small molecule receptor (
family A GPCR)","Voltage-gated potassium channel","Cytochrome P450 family 2C","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 2C9"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Potassium channels","CYP2 family: drug metabolising subset","Orphan and other 7TM recept
ors","Voltage-gated potassium channels","Class A Orphans"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Metabolism of proteins","Cardiac conduction","Biological oxidations","Peptide hormone metabolism","Phase 3 - rapid repolarisation","Phase I - Functionalization of com
pounds","Incretin synthesis",secretion,"and inactivation","Cytochrome P450 - arranged by substrate type",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{APD597,897732-93-3,897732933,ADP-597,ADP597,JNJ-38431055,JNJ38431055,UNII-345354O7AT,UNII345354O7AT,"APD597 (JNJ-38431055)","APD597 (JNJ38431055)",CHEMBL1951032,345354O7AT,APD597(JNJ-38431055),APD597
(JNJ38431055),"APD 597","JNJ 38431055",SCHEMBL386884,GTPL5727,DTXSID10237885,BCP17733,EX-A1213,EXA1213,BDBM50364559,ZINC38256220,AKO,T3176}

> <pdid>
PD048349

> <targets>
{GPR119}

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

> <pubchem_cids>
{11691484}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.2002    6.0029    0.0000 S   0  0
   -5.2012    7.5037    0.0000 S   0  0
   -6.5009    8.2541    0.0000 C   0  0
   -6.5019    9.7549    0.0000 C   0  0
   -7.8017   10.5053    0.0000 N   0  0
   -7.8026   12.0061    0.0000 S   0  0
   -6.5038   12.7566    0.0000 O   0  0
   -6.5032   11.2568    0.0000 O   0  0
   -9.1024   12.7566    0.0000 C   0  0
  -10.4014   12.0065    0.0000 C   0  0
  -11.7004   12.7565    0.0000 C   0  0
  -11.7005   14.2565    0.0000 C   0  0
  -10.4014   15.0065    0.0000 C   0  0
   -9.1024   14.2566    0.0000 C   0  0
  -10.4014   16.5065    0.0000 Cl  0  0
  -10.4014   10.5065    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 23 29  1  0
  3 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23165

> <plate>
PLATE 008

> <well>
D8

> <supplier_cmpd_name>
KC7F2

> <ctcr_id>
11757

> <supplier_cmpd_id>
T3169

> <smiles>
c1cc(c(cc1Cl)S(=O)(=O)NCCSSCCNS(=O)(=O)c1c(ccc(c1)Cl)Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KC7f2,927822-86-4,927822864,UNII-94C2DMM81L,UNII94C2DMM81L,"N,N'-(disulfanediylbis(ethane-2,1-diyl))bis(2,5-dichlorobenzenesulfonamide)","N,N'(disulfanediylbis(ethane2,1diyl))bis(2,5dichlorobenzenesu
lfonamide)",94C2DMM81L,"N,N'-(Dithiodi-2,1-ethanediyl)bis(2,5-dichloro-benzenesulfonamide","N,N'(Dithiodi2,1ethanediyl)bis(2,5dichlorobenzenesulfonamide",SCHEMBL14063613,AOB3033,BCP16036,EX-A1116,EXA1
116,MFCD22683809,N,T3169,KC7F2}

> <pdid>
PD012280

> <targets>
{HIF-1¦Á,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16047442}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 37 39  0  0  0  0            999 V2000
   -2.6275   -7.4852    0.0000 C   0  0
   -2.6192   -5.9852    0.0000 O   0  0
   -1.3157   -5.2412    0.0000 C   0  0
   -1.3074   -3.7403    0.0000 C   0  0
   -2.6048   -2.9858    0.0000 N   0  0
   -3.9074   -3.7313    0.0000 C   0  0
   -3.9126   -5.2313    0.0000 O   0  0
   -5.2048   -2.9768    0.0000 C   0  0
   -5.2026   -1.4759    0.0000 C   0  0
   -6.5008   -0.7229    0.0000 O   0  0
   -6.4987    0.7771    0.0000 C   0  0
   -6.5074   -3.7223    0.0000 N   0  0
   -7.8047   -2.9677    0.0000 C   0  0
   -7.7995   -1.4677    0.0000 O   0  0
   -9.1073   -3.7132    0.0000 C   0  0
  -10.4576   -3.0898    0.0000 S   0  0
  -11.4633   -4.2028    0.0000 C   0  0
  -12.9548   -4.0434    0.0000 C   0  0
  -10.7155   -5.5031    0.0000 N   0  0
   -9.2478   -5.1938    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    0.0004   -1.4949    0.0000 O   0  0
    1.2925   -3.7494    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8902   -3.7623    0.0000 C   0  0
    3.8819   -5.2632    0.0000 C   0  0
    5.1752   -6.0230    0.0000 C   0  0
    5.1638   -7.5230    0.0000 C   0  0
    3.8591   -8.2631    0.0000 C   0  0
    2.5658   -7.5032    0.0000 C   0  0
    2.5772   -6.0033    0.0000 C   0  0
    2.6018   -1.5031    0.0000 C   0  0
    1.3058   -0.7478    0.0000 O   0  0
    3.9044   -0.7576    0.0000 C   0  0
    3.9105    0.7424    0.0000 C   0  0
    4.5341   -1.9926    0.0000 C   0  0
    5.2893   -0.6965    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 15  2  0
  4 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 24 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 34  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23166

> <plate>
PLATE 008

> <well>
D9

> <supplier_cmpd_name>
Oprozomib

> <ctcr_id>
2770

> <supplier_cmpd_id>
T6041

> <smiles>
COCC(NC(=O)C(COC)NC(=O)c1sc(C)nc1)C(=O)NC(Cc2ccccc2)C(=O)C3(C)CO3

> <pd_targets>
{PSMB5,PSMB8,ADRM1,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMA8,PSMB1,PSMB10,PSMB11,PSMB2,PSMB3,PSMB4,PSMB6,PSMB7,PSMB9,PSMC1,PSMC2,PSMC3,PSMC4,PSMC5,PSMC6,PSMD1,PSMD11,PSMD12,PSMD13,PSMD14,PSMD2,P
SMD3,PSMD4,PSMD6,PSMD7,PSMD8,SEM1}

> <pathway_gtopdb>
{Enzyme,Protease,"Threonine protease","Metallo protease","Threonine protease PBT clan","Metallo protease MP clan","Threonine protease T1A subfamily","Metallo protease M67 family","Metallo protease M67
A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A"}

> <broad_targets>
{}

> <broad_moa>
{"proteasome inhibitor"}

> <synonyms>
{SCHEMBL15412823,HMS3652N18,DA-40376,DA40376,FT-0700414,FT0700414,T6041,S7049,Oprozomib,"Oprozomib (ONX 0912)"}

> <pdid>
PD010640

> <targets>
{Proteasome}

> <classes>
{Proteases}

> <pubchem_cids>
{16718034}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 O   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -3.8943   -0.7516    0.0000 O   0  0
   -6.4954    0.7438    0.0000 C   0  0
   -7.7969    1.4897    0.0000 C   0  0
   -9.0936    0.7355    0.0000 C   0  0
   -9.0888   -0.7645    0.0000 C   0  0
   -7.7874   -1.5103    0.0000 C   0  0
   -6.4907   -0.7562    0.0000 C   0  0
   -3.9069    5.2492    0.0000 C   0  0
   -2.6104    6.0035    0.0000 O   0  0
   -5.2089    5.9957    0.0000 N   0  0
   -5.2144    7.4965    0.0000 C   0  0
   -6.5164    8.2430    0.0000 C   0  0
   -6.5219    9.7430    0.0000 O   0  0
   -7.8130    7.4886    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  7  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23167

> <plate>
PLATE 008

> <well>
D10

> <supplier_cmpd_name>
Daprodustat

> <ctcr_id>
11758

> <supplier_cmpd_id>
T3197

> <smiles>
C1CCC(CC1)N1C(=O)C(C(=O)N(C1=O)C1CCCCC1)C(=O)NCC(=O)O

> <pd_targets>
{EGLN1,EGLN2,EGLN3,P4HTM,HIF1AN,OGFOD1,A085R}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Prolyl hydroxylases"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Daprodustat,960539-70-2,960539702,GSK1278863,GSK-1278863,UNII-JVR38ZM64B,UNIIJVR38ZM64B,JVR38ZM64B,"N-((1,3-Dicyclohexylhexahydro-2,4,6-trioxopyrimidin-5-yl)carbonyl)glycine","N((1,3Dicyclohexylhexah
ydro2,4,6trioxopyrimidin5yl)carbonyl)glycine","2-((1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)formamido)acetic acid","2((1,3dicyclohexyl2,4,6trioxo1,3diazinan5yl)formamido)acetic acid",(1,3-dicyc
lohexy,3dicyclohexy,T3197}

> <pdid>
PD050025

> <targets>
{HIF-PH,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Metabolic Enzyme/Protease}

> <pubchem_cids>
{91617630}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0180    4.4680    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5990    4.4584    0.0000 C   0  0
   -3.8991    3.7085    0.0000 O   0  0
   -5.1990    4.4587    0.0000 C   0  0
   -6.4995    3.7111    0.0000 C   0  0
   -7.7971    4.4635    0.0000 C   0  0
   -7.7944    5.9635    0.0000 C   0  0
   -9.0912    6.7189    0.0000 C   0  0
   -9.0864    8.2197    0.0000 C   0  0
   -7.8683    9.0731    0.0000 S   0  0
   -8.3243   10.5021    0.0000 C   0  0
   -7.4362   11.7110    0.0000 O   0  0
   -9.8242   10.5101    0.0000 N   0  0
  -10.2953    9.0859    0.0000 C   0  0
  -11.7216    8.6215    0.0000 O   0  0
   -6.4940    6.7111    0.0000 C   0  0
   -5.1963    5.9587    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  2  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 21 30  1  0
 30 31  2  0
 31 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23168

> <plate>
PLATE 008

> <well>
D11

> <supplier_cmpd_name>
Troglitazone

> <ctcr_id>
765

> <supplier_cmpd_id>
T3170

> <smiles>
Cc1c(C)c2OC(C)(CCc2c(C)c1O)COc3ccc(CC4SC(=O)NC4=O)cc3

> <pd_targets>
{MAOB,KMT2A,MEN1,PPARG,MAPT,RORC,ABCB11,PTPN1,NR1I2,RECQL,AKR1B1,MAOA,UGT1A6,MAPK1,ALOX15,CYP2C9,HTR2B,TBXAS1,ABCC4,CACNA1C,ADORA3,IDO1,CA2,ABCC3,IDO2,TRPM3,ACSL4,SERPINE1,SLC29A1,ESRRG,ESRRA}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Transporter,"Membrane receptor","Ion channel","Unclassified protein","Secreted protein",Oxidoreductase,Reader,"Nuclear r
eceptor","Primary active transporter",Phosphatase,Transferase,Kinase,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel",Lyase,"Electrochemical transporter",Bromodomain
,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Protein Phosphatase","Protein Kinase","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 5","V
oltage-gated calcium channel","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F",
"ABCB subfamily","Tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase group","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P450 family 5A",
"ABCC subfamily","Nucleotide-like receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","Nuclear hormone receptor subfamily 3 group B","Nuclear hormone receptor subfamily 1 g
roup C member 3","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 2","CMGC protein kinase MAPK family","Cytochrome P450 2C9","Serotonin rece
ptor","Cytochrome P450 5A1","Adenosine receptor","SLC29 Facilitative nucleoside transporter family","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group 
B member 1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Catecholamine turnover","Nuclear hormone receptors","ATP-binding cassette transporter family",Phosphatases,"1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.
x)","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","1.13.11.- Dioxygenases","Carbonic anhydrases","SLC superfamily of solute carriers","1C. Peroxiso
me proliferator-activated receptors","1F. Retinoic acid-related orphans","ABCB subfamily","Protein tyrosine phosphatases non-receptor type (PTPN)","1I. Vitamin D receptor-like receptors","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors",CYP5,"CYP7 and CYP8 families","ABCC subfamily","Voltage-gated calcium channels"
,"Adenosine receptors","Transient Receptor Potential channels","SLC28 and SLC29 families of nucleoside transporters","3B. Estrogen-related receptors","Mitogen-activated protein kinases (MAP kinases)",
"SLC29 family","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Neuronal System","Metabolism of proteins","Immune System","Signal Transduction",Hemostasis,"Developmental Biology","Transport of small molecules","Biolog
ical oxidations","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Post-translational protein modification","Innate Immune System","Signaling by GPCR","
Platelet activation","signaling and aggregation","Nervous system development","Metabolism of amino acids and derivatives","O2/CO2 exchange in erythrocytes","Ion channel transport","Integration of ener
gy metabolism","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Meta
bolism of steroids",SUMOylation,"Phase II - Conjugation of compounds","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Response to eleva
ted platelet cytosolic Ca2+","Axon guidance","Tryptophan catabolism","Erythrocytes take up carbon dioxide and release oxygen","Stimuli-sensing channels","Regulation of insulin secretion","Transport of
 vitamins",nucleosides,"and related molecules","Amine Oxidase reactions","Transcriptional Regulation by MECP2","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUN
X3","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones",Glucuronidation,"Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived
 SPMs","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","NCAM signaling for neurite out-growth","TRP channels","Free fatty acids regulate 
insulin secretion","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Nuclear Receptor transcripti
on pathway","Transcriptional regulation by RUNX2","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","MECP2 regulates transcription factors","Post NMDA receptor activation even
ts","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","MECP2 regulates neuronal receptors and channels","SUMOylation of intracellular receptors","Pregnenolo
ne biosynthesis","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Amine ligand-binding receptors",Eicosanoids,"NCAM1 interactions","Nucleotide-like (purinergic) 
receptors","Recycling of bile acids and salts","Intracellular metabolism of fatty acids regulates insulin secretion","SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription","Regulation of RUNX2 expre
ssion and activity","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins 
and resolvins","CYP2E1 reactions","Serotonin receptors","Adenosine P1 receptors","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP2C8,PPARG,TRPM3}

> <broad_moa>
{"insulin sensitizer","PPAR receptor agonist"}

> <synonyms>
{RESTW146,troglitazone,97322-87-7,97322877,Rezulin,Romglizone,Prelay,CS-045,CS045,Romozin,Noscal,"CS 045","Rezulin (TN)","GR 92132X","CCRIS 8969",GR92132X,"CI 991",CI-991,CI991,GR-92132X,C24H27NO5S,CH
EBI:9753,"Troglitazone (CS-045)","Troglitazone (CS045)",NCGC00164445-01,NCGC0016444501,DSSTox_CID_3719,DSSToxCID3719,DSSTox-CID-3719,"DSSTox CID 3719",DSSTox_RI,DSSToxRI,DSSTox-RI,"DSSTox RI",T3170,Pr
estw-1467,Troglitazone}

> <pdid>
PD004285

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5591}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 12 12  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23169

> <plate>
PLATE 008

> <well>
E2

> <supplier_cmpd_name>
Acetovanillone

> <ctcr_id>
1578

> <supplier_cmpd_id>
T6391

> <smiles>
COc1cc(ccc1O)C(C)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{NOX4}

> <broad_moa>
{"NADPH oxidase inhibitor"}

> <synonyms>
{Acetovanillone,apocynin,498-02-2,498022,4'-Hydroxy-3'-methoxyacetophenone,4'Hydroxy3'methoxyacetophenone,1-(4-Hydroxy-3-methoxyphenyl)ethanone,1(4Hydroxy3methoxyphenyl)ethanone,Acetoguaiacone,Apocyni
ne,Acetoguaiacon,4-Acetyl-2-methoxyphenol,4Acetyl2methoxyphenol,"Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-","Ethanone, 1(4hydroxy3methoxyphenyl)",Acetovanilone,Acetovanyllon,3-Methoxy,3Methoxy,T6391,S2
425,Apocynin}

> <pdid>
PD000100

> <targets>
{Others,Apoptosis,Autophagy}

> <classes>
{Others,Apoptosis,Autophagy}

> <pubchem_cids>
{2214}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -2.5796    7.5040    0.0000 O   0  0
    3.7990    1.1270    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  8 11  1  0
  7 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23170

> <plate>
PLATE 008

> <well>
E3

> <supplier_cmpd_name>
Higenamine Hydrochloride

> <ctcr_id>
11213

> <supplier_cmpd_id>
T3232

> <smiles>
C1CNC(c2cc(c(cc12)O)O)Cc1ccc(cc1)O.Cl

> <pd_targets>
{DRD4,DRD2,ADRB2}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRB2}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"Higenamine hydrochloride",11041-94-4,11041944,"Higenamine HCl","Demethylcoclaurine hydrochloride","Higenamine (hydrochloride)","1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrochlor
ide","1(4hydroxybenzyl)1,2,3,4tetrahydroisoquinoline6,7diol hydrochloride","11041-94-4 (HCl)","11041944 (HCl)",MFCD01717353,6,T3232,Higenamine Hydrochloride}

> <pdid>
PD058767

> <targets>
{¦Â2-adrenergic receptor,Adrenergic Receptor}

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

> <pubchem_cids>
{165901}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5800   -0.0305    0.0000 C   0  0
   -1.2638    2.2496    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 N   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -2.5938   -6.0017    0.0000 O   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -5.1924   -7.5071    0.0000 C   0  0
   -6.4914   -8.2571    0.0000 C   0  0
   -7.7905   -7.5071    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 C   0  0
   -6.4915   -5.2571    0.0000 C   0  0
   -9.0917   -8.2549    0.0000 C   0  0
   -9.0943   -9.7549    0.0000 O   0  0
  -10.3897   -7.5031    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26  9  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23171

> <plate>
PLATE 008

> <well>
E4

> <supplier_cmpd_name>
Tamibarotene

> <ctcr_id>
5224

> <supplier_cmpd_id>
T6694

> <smiles>
CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12

> <pd_targets>
{RARA,RARB,CYP3A4,CYP26A1,RARG,KMT2A,MEN1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Nuclear receptor","Cytochrome P450",Reader,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 26",Bromodom
ain,"Nuclear hormone receptor subfamily 1 group B","Cytochrome P450 family 3A","Cytochrome P450 family 26A","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 
1 group B member 2","Cytochrome P450 3A4","Cytochrome P450 26A1","Nuclear hormone receptor subfamily 1 group B member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1B. Retinoic acid receptors","CYP3 family",CYP24,"CYP26 and CYP27 families"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)",Metabolism,"Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids","Biological oxidations",SUMOyl
ation,"Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","SUMO E3 ligases SUMOylate target proteins","Nuclear Recept
or transcription pathway","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","SUMOylation of intracellular receptors","Biosynthesis of maresins",Vitamins,"Biosynthesis o
f maresin-like SPMs"}

> <broad_targets>
{RARA,RARB}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{DSSTox_GSID_46853,DSSToxGSID46853,DSSTox-GSID-46853,"DSSTox GSID 46853",SMR002530320,"NSC 608000",CAS-94497-51-5,CAS94497515,"Tamibarotene (INN)",Tamibarotene,94497-51-5,94497515,"Am 80","retinobenzo
ic acid",AM-80,AM80,Am80,Amnolake,Tamibaro,Amnoid,"4-((5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl)benzoic acid","4((5,5,8,8tetramethyl6,7dihydronaphthalen2yl)carbamoyl)benzoic acid",UNII
,T6694,S4260}

> <pdid>
PD009345

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{108143}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 45 47  0  0  1  0            999 V2000
    6.5048    3.7616    0.0000 C   0  0
    7.8025    3.0093    0.0000 C   0  0
    9.1028    3.7571    0.0000 C   0  0
    9.1054    5.2571    0.0000 O   0  0
   10.4006    3.0048    0.0000 C   0  0
   10.3980    1.5048    0.0000 C   0  0
    9.0977    0.7571    0.0000 C   0  0
    7.7998    1.5093    0.0000 C   0  0
    6.5003    0.7584    0.0000 C   0  0
    5.2013    1.5084    0.0000 O   0  0
    6.4998   -0.7424    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0  1  0  0  0
    5.1999   -2.9940    0.0000 C   0  0
    3.9003   -3.7449    0.0000 S   0  0
    3.8999   -5.2457    0.0000 C   0  0
    2.6021   -5.9980    0.0000 C   0  0
    2.6047   -7.4980    0.0000 C   0  0
    3.9050   -8.2458    0.0000 C   0  0
    5.2028   -7.4935    0.0000 C   0  0
    5.2002   -5.9935    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7477    0.0000 O   0  0
   -1.2946   -3.7547    0.0000 N   0  0
   -1.2915   -5.2556    0.0000 C   0  0
   -2.5886   -6.0091    0.0000 C   0  0
   -1.2877   -6.7556    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
   14.2006    0.0060    0.0000 C   0  0
   14.2006   -1.4940    0.0000 S   0  0
   14.2006   -2.9940    0.0000 O   0  0
   12.9013   -2.2436    0.0000 O   0  0
   15.4998   -2.2436    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  6
 31 26  1  0
 31 32  1  0
 32 33  1  0
 33 24  1  0
 33 34  1  6
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23172

> <plate>
PLATE 008

> <well>
E5

> <supplier_cmpd_name>
Nelfinavir Mesylate

> <ctcr_id>
400

> <supplier_cmpd_id>
T6001

> <smiles>
Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C.C[S](O)(=O)=O

> <pd_targets>
{PROTEASE,ALOX15,PGR,"HIV-1 PROTEASE",POL,ABCB1,CYP3A5,AR,MAPK3,CYP3A4,MAPK14,KCNH2,ABCB11,ALDH1A1,LEF,HIF1A,RORC,ADRB3,OPRD1,OPRK1,TACR2,TBXAS1,SLC22A1,KCNE1,KCNQ1,ADORA3,SLC6A2,SLC6A3,EGFR,ABCC4,CHR
M5,LCK,ABCB1A,FYN,OPRM1,ABCG2,SCN5A}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein",Transporter,"Ion channel","Membrane receptor",Protease,Oxidoreductase,"Nuclear receptor","Primary active transporter","Cytochrome P450",Kinase,"Vo
ltage-gated ion channel","Family A G protein-coupled receptor","Electrochemical transporter","Cysteine protease","Nuclear hormone receptor subfamily 3","Aspartic protease","ATP-binding cassette","Cyto
chrome P450 family 3","Protein Kinase","Potassium channels","Metallo protease","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cyto
chrome P450 family 5","SLC superfamily of solute carriers","Voltage-gated sodium channel","Cysteine protease PAC clan","Nuclear hormone receptor subfamily 3 group C","Aspartic protease AA clan","ABCB 
subfamily","Cytochrome P450 family 3A","CMGC protein kinase group","Voltage-gated potassium channel","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Sh
ort peptide receptor (family A GPCR)","Cytochrome P450 family 5A","SLC22 family of organic cation and anion transporters","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter
 family","TK protein kinase group","ABCC subfamily","ABCG subfamily","Cysteine protease C3A subfamily","Nuclear hormone receptor subfamily 3 group C member 3","Aspartic protease A2A subfamily","Cytoch
rome P450 3A5","Nuclear hormone receptor subfamily 3 group C member 4","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group
 F member 3","Adrenergic receptor","Opioid receptor","Neurokinin receptor","Cytochrome P450 5A1","Adenosine receptor","Tyrosine protein kinase EGFR family","Dopamine receptor","Acetylcholine receptor"
,"Tyrosine protein kinase Src family","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Ion channels","Eicosanoid turnover","ATP-binding cassette transporter family","Cytochrome P450","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion c
hannels","G protein-coupled receptors","SLC superfamily of solute carriers","Catalytic receptors",Lipoxygenases,"ABCB subfamily","CYP3 family","Steroid hormone receptors","CMGC: Containing CDK",MAPK,G
SK3,"CLK families","Potassium channels","1F. Retinoic acid-related orphans",Adrenoceptors,"Opioid receptors","Tachykinin receptors",CYP5,"CYP7 and CYP8 families","SLC22 family of organic cation and an
ion transporters","Adenosine receptors","SLC6 neurotransmitter transporter family","Receptor kinases","ABCC subfamily","Dopamine receptors","Acetylcholine receptors (muscarinic)","ABCG subfamily","Vol
tage-gated sodium channels","3C. 3-Ketosteroid receptors","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Organic cation transporters (OCT)","Monoamine transporte
r subfamily","TK: Tyrosine kinase","ERK subfamily","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor fami
ly","Src family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Muscle contraction",Disease,"Cellular responses to external stimuli","Signal Transduction","Transport of small molecules",Hemostasis,"Dev
elopmental Biology","Metabolism of lipids","Abacavir transport and metabolism","Biological oxidations","RNA Polymerase II Transcription","Innate Immune System","Cardiac conduction","Infectious disease
","Cellular responses to stress","Signaling by GPCR","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Platelet activation","signaling and aggregation","Nervous system 
development","Biosynthesis of specialized proresolving mediators (SPMs)","Abacavir transmembrane transport","Phase I - Functionalization of compounds","Generic Transcription Pathway","Toll-like Recept
or Cascades","Phase 3 - rapid repolarisation","Metabolism of steroids","Uptake and actions of bacterial toxins","Cellular response to hypoxia","Leishmania infection","GPCR ligand binding","Transport o
f bile salts and organic acids","metal ions and amine compounds","SLC transporter disorders","GPCR downstream signalling","Response to elevated platelet cytosolic Ca2+","HIV Infection","Axon guidance"
,"Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX2","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Bile 
acid and bile salt metabolism","Ethanol oxidation","Uptake and function of anthrax toxins","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUN
X3","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Organic cation/anion/zwitterion transport","Defective SLC6A2 causes orthosta
tic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","G alpha (q) signalling events","Platelet degranulation","Host Interactions of HIV factors","G alpha (i) signall
ing events","L1CAM interactions","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"RUNX2 regulates bone development","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of bile
 acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","MECP2 regulates neu
ronal receptors and channels",Eicosanoids,"Organic cation transport","Nucleotide-like (purinergic) receptors","Gastrin-CREB signalling pathway via PKC and MAPK","Amine ligand-binding receptors","The r
ole of Nef in HIV-1 replication and disease pathogenesis","Opioid Signalling","Interaction between L1 and Ankyrins","Biosynthesis of DPAn-3-derived protectins and resolvins","RUNX2 regulates osteoblas
t differentiation","MAP kinase activation","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines prod
uction","Tachykinin receptors bind tachykinins","Adenosine P1 receptors","EGFR Transactivation by Gastrin","Muscarinic acetylcholine receptors","Nef-mediates down modulation of cell surface receptors 
by recruiting them to clathrin adapters","Nef and signal transduction","G-protein activation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","ERK/MAPK target
s","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{CYP1A2,CYP2B6,CYP2C19,CYP2C9,CYP2D6,CYP3A4,CYP3A7}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{"Nelfinavir mesylate",159989-65-8,159989658,Viracept,"Nelfinavir mesilate","Nelfinavir mesylate hydrate","Nelfinavir Methanesulfonate",AG1343,UNII-98D603VP8V,UNII98D603VP8V,AG-1343,CHEBI:7497,98D603V
P8V,MFCD00931436,"Viracept (TN)",NFV,DSSTox_CID_10777,DSSToxCID10777,DSSTox-CID-10777,"DSSTox CID 10777",DSSTox_RID_790,DSSToxRID790,DSSTox-RID-790,"DSSTox RID 790",T6001,SAM001246655,"Nelfinavir Mesy
late",CPD000469186}

> <pdid>
PD008635

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{64142,10699576}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2614   -1.9017    0.0000 C   0  0
   -3.7390   -1.6438    0.0000 O   0  0
   -1.7461   -3.3113    0.0000 O   0  0
   -2.7079   -4.4623    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 C   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -2.5965    3.0004    0.0000 C   0  0
   -1.6323    4.1506    0.0000 C   0  0
   -0.1551    3.8905    0.0000 O   0  0
   -2.1455    5.5610    0.0000 O   0  0
   -1.1819    6.7106    0.0000 C   0  0
   -6.4916    3.7597    0.0000 O   0  0
   -6.4870    5.2597    0.0000 C   0  0
   -6.3128    0.5033    0.0000 O   0  0
   -5.7049   -0.8679    0.0000 C   0  0
   -4.2128   -0.7135    0.0000 O   0  0
    0.3114    2.9665    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 14  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23173

> <plate>
PLATE 008

> <well>
E6

> <supplier_cmpd_name>
Bifendatatum

> <ctcr_id>
11336

> <supplier_cmpd_id>
T3273

> <smiles>
COc1c2c(c(c(c1)C(=O)OC)c1c3c(c(cc1C(=O)OC)OC)OCO3)OCO2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Bifendate,73536-69-3,73536693,Bifendatatum,"Dimethyl 7,7'-dimethoxy-(4,4'-bibenzo(d)(1,3)dioxole)-5,5'-dicarboxylate","Dimethyl 7,7'dimethoxy(4,4'bibenzo(d)(1,3)dioxole)5,5'dicarboxylate","Bifendate,
(S)",UNII-0G32E321W1,UNII0G32E321W1,MFCD01751431,0G32E321W1,alpha-diphenyldicarboxylate,alphadiphenyldicarboxylate,"biphenyl dimethyl-dicarboxylate","biphenyl dimethyldicarboxylate","diphenyl dimet",T
3273}

> <pdid>
PD056771

> <targets>
{Reverse Transcriptase,HBV}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{108213}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -6.4773   -3.7652    0.0000 C   0  0
   -9.0751   -3.7791    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  2  0
 21 12  1  0
 11 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23174

> <plate>
PLATE 008

> <well>
E7

> <supplier_cmpd_name>
Bisacodyl

> <ctcr_id>
6240

> <supplier_cmpd_id>
T6414

> <smiles>
CC(=O)Oc1ccc(cc1)C(c2ccc(OC(C)=O)cc2)c3ccccn3

> <pd_targets>
{TSHR,HIF1A,STAT6,ABCB11,GPR55,GPR35,KDM4E,CYP3A4,LMNA,LEF,CYP2C9,OPRK1,SLC6A3}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Transporter,"Epigenetic regulator",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor","Primary active transporter",Eraser,"Cytochrome P450
",Protease,"Electrochemical transporter","Peptide receptor (family A GPCR)","ATP-binding cassette","Small molecule receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Metallo pr
otease","Cytochrome P450 family 2","SLC superfamily of solute carriers","Glycohormone receptor","ABCB subfamily","Lipid-like ligand receptor (family A GPCR)","Carboxylic acid receptor","Jumonji domain
-containing","Cytochrome P450 family 3A","Metallo protease MAE clan","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Lysophosphatidyli
nositol receptor","Kynurenic acid receptor","Cytochrome P450 3A4","Metallo protease M34 family","Cytochrome P450 2C9","Opioid receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Transporters,Enzymes,"G protein-coupled receptors","Transcription factors","ATP-binding cassette transporter family","Chromatin modifying enzymes","Cytochrome P450",
"SLC superfamily of solute carriers","Glycoprotein hormone receptors","STAT transcription factors","ABCB subfamily","Orphan and other 7TM receptors","1.14.11.- Histone demethylases","CYP3 family","CYP
2 family: drug metabolising subset","Opioid receptors","SLC6 neurotransmitter transporter family","Class A Orphans","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Cellular responses to external stimuli","Immune System",Metabolism,"Signal Transduction","Cell Cycle","Gene expression (Transcription)","Infectious disease","Cellular responses to stress","I
nnate Immune System","Metabolism of lipids","Signaling by GPCR",Mitotic,"Biological oxidations","RNA Polymerase II Transcription","Disorders of transmembrane transporters","Leishmania infection","Cell
ular response to hypoxia","Cytosolic sensors of pathogen-associated DNA","Metabolism of steroids","GPCR downstream signalling","GPCR ligand binding","Biosynthesis of specialized proresolving mediators
 (SPMs)","M Phase","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","Generic Transcription Pathway","SLC transporter disorders","Leishmania parasite growth and survi
val","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","STING mediated induction of host immune responses","Bile acid and bile salt metabolism","G alpha (i) signalling events"
,"Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type","Tran
scriptional Regulation by MECP2","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Anti-inflammatory response favouring Leishmania parasite infection","STAT6-mediated induction of che
mokines","Synthesis of bile acids and bile salts","Biosynthesis of maresins","Mitotic Anaphase",Xenobiotics,"MECP2 regulates neuronal receptors and channels","ADORA2B mediated anti-inflammatory cytoki
nes production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Initiation of Nuclear 
Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{laxative}

> <synonyms>
{603-50-9,603509,Dulcolax,Brocalax,Bicol,Durolax,Fenilaxan,Sanvacual,Dulcolan,Endokolat,Hillcolax,Stadalax,Theralax,Eulaxan,Godalax,Ivilax,Laxadin,Laxans,Laxine,Laxorex,Neolax,Nigalax,Pyrilax,Telemin,
Zetrax,Sk-bisacodyl,Skbisacodyl,"Laxanin N",LACO,Pheno,T6414,NSC614826,1500147,Prestw-419,"NSC 614826",Bisacodyl,BISACODYL,"Bisacodyl, active ingredient of Viraplex"}

> <pdid>
PD002452

> <targets>
{}

> <classes>
{cathartic}

> <pubchem_cids>
{2391}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  8  7  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    1.3000    2.2500    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
M  CHG  2   2   1   8  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23175

> <plate>
PLATE 008

> <well>
E8

> <supplier_cmpd_name>
Betaine

> <ctcr_id>
11219

> <supplier_cmpd_id>
T3243

> <smiles>
C[N+](C)(C)CC(=O)[O-]

> <pd_targets>
{TSHR,AMPC,ALDH1A1,LMNA,BHMT,BHMT2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,Transferase,"Peptide receptor (family A GPCR)","Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Infectious disease","Biological oxidations",Mitotic,"Leishmania infection","Phase I - Functionalization of compounds","M Phase","Leishmania parasite growth and surviv
al","Ethanol oxidation","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","ADORA2B mediated anti-inflammatory cytokines productio
n","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{betaine,107-43-7,107437,"glycine betaine",oxyneurine,lycine,Trimethylglycine,Abromine,Trimethylglycocoll,"Glycocoll betaine",Glycylbetaine,"Rubrine C",acidin-pepsin,acidinpepsin,alpha-Earleine,alphaE
arleine,Cystadane,Jortaine,"N,N,N-trimethylglycine","N,N,Ntrimethylglycine","Trimethylaminoacetic acid",L,T3243,Betaine}

> <pdid>
PD009238

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{247}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 41 43  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.5993    0.0004    0.0000 O   0  0
   20.6305    0.7163    0.0000 C   0  0
   19.1398    0.5495    0.0000 C   0  0
   18.5469    1.3548    0.0000 C   0  0
   18.5376   -0.8252    0.0000 C   0  0
   17.0461   -0.9920    0.0000 N   0  0
   16.1587    0.2184    0.0000 C   0  0
   16.7624    1.5924    0.0000 C   0  0
   17.7564    1.7015    0.0000 O   0  0
   15.8750    2.8028    0.0000 C   0  0
   14.3828    2.6421    0.0000 C   0  0
   13.4968    3.8535    0.0000 C   0  0
   14.0997    5.2270    0.0000 C   0  0
   13.2117    6.4360    0.0000 C   0  0
   11.7207    6.2714    0.0000 C   0  0
   11.1178    4.8979    0.0000 C   0  0
   12.0058    3.6890    0.0000 C   0  0
   16.4787    4.1769    0.0000 N   0  0
   15.5914    5.3873    0.0000 C   0  0
   14.5973    5.2782    0.0000 O   0  0
   16.1950    6.7613    0.0000 O   0  0
   15.3092    7.9697    0.0000 C   0  0
   13.8092    7.9601    0.0000 C   0  0
   13.3366    9.3837    0.0000 O   0  0
   14.5445   10.2731    0.0000 C   0  0
   14.9977   11.7009    0.0000 O   0  0
   16.4977   11.7104    0.0000 C   0  0
   16.9703   10.2868    0.0000 C   0  0
   15.7636    9.3992    0.0000 C   0  0
   16.4424   -2.3661    0.0000 S   0  0
   15.5550   -1.1568    0.0000 O   0  0
   14.9514   -2.5298    0.0000 O   0  0
   17.3298   -3.5765    0.0000 C   0  0
   18.8209   -3.4133    0.0000 C   0  0
   19.7078   -4.6230    0.0000 C   0  0
   19.1035   -5.9960    0.0000 C   0  0
   19.9904   -7.2057    0.0000 N   0  0
   17.6124   -6.1592    0.0000 C   0  0
   16.7256   -4.9494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 24  1  0
 31 27  1  0
  8 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23176

> <plate>
PLATE 008

> <well>
E9

> <supplier_cmpd_name>
Darunavir

> <ctcr_id>
1128

> <supplier_cmpd_id>
T2324

> <smiles>
CCO.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC2COC3OCCC23)S(=O)(=O)c4ccc(N)cc4

> <pd_targets>
{PROTEASE,"HIV-1 PROTEASE",POL,ABCB1,KCNH2,KCND3,KCNE1,KCNQ1,SCN5A}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Ion channel",Protease,"Primary active transporter","Voltage-gated ion channel","Cysteine protease","Aspartic protease","ATP-binding cassette","Potassium cha
nnels","Voltage-gated sodium channel","Cysteine protease PAC clan","Aspartic protease AA clan","ABCB subfamily","Voltage-gated potassium channel","Cysteine protease C3A subfamily","Aspartic protease A
2A subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels","ATP-binding cassette transporter family","Voltage-gated ion channels","ABCB subfamily","Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium chann
els"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Developmental Biology","Abacavir transport and metabolism","Cardiac conduction","Nervous system development","Abacavir transmembrane transport","Phase 3 - rapid repol
arisation","Phase 1 - inactivation of fast Na+ channels","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{"TMC114 (Ethanolate)",T3335,T2324,S1620,Darunavir Ethanolate,Darunavir,"Darunavir Ethanolate"}

> <pdid>
PD009930

> <targets>
{"HIV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{74109114}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
   12.9651  -19.5339    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   10.3716  -16.5273    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 29 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23177

> <plate>
PLATE 008

> <well>
E10

> <supplier_cmpd_name>
Cetilistat

> <ctcr_id>
11222

> <supplier_cmpd_id>
T3283

> <smiles>
CCCCCCCCCCCCCCCCOc1nc2c(cc(cc2)C)c(=O)o1

> <pd_targets>
{PNLIP}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,Hydrolases}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of fat-soluble vitamins","Retinoid metabolism and transport"}

> <broad_targets>
{PNLIP}

> <broad_moa>
{"triacylglycerol lipase inhibitor"}

> <synonyms>
{"Oblean (TN)",SCHEMBL367612,Cetilistat,282526-98-1,282526981,ATL-962,ATL962,Citilistat,"ATL 962",UNII-LC5G1JUA39,UNIILC5G1JUA39,"2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one","2hexadecoxy6methyl3,1benz
oxazin4one","4H-3,1-Benzoxazin-4-one, 2-(hexadecyloxy)-6-methyl-","4H3,1Benzoxazin4one, 2(hexadecyloxy)6methyl","2-Hexadecyloxy-6-methyl-4H-3,1-benzoxazin-4-one","2Hexadecyloxy6methyl4H3,1benzoxazin4o
ne",T3283}

> <pdid>
PD000499

> <targets>
{Lipase}

> <classes>
{Metabolism}

> <pubchem_cids>
{9952916}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    5.7014   -3.0617    0.0000 C   0  0
    5.2600   -4.4953    0.0000 C   0  0
    6.2812   -5.5941    0.0000 O   0  0
    3.7969   -4.8296    0.0000 O   0  0
    2.7751   -3.7302    0.0000 C   0  0
    1.3120   -4.0645    0.0000 C   0  0
    0.8706   -5.4981    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.3666   -4.3062    0.0000 O   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6573   -5.8949    0.0000 C   0  0
    1.9437   -6.2115    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 13  1  1
 14  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 21  1  0
 27 28  1  6
 27 29  1  0
 29 17  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34  8  1  0
 34 16  1  0
 34 35  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23178

> <plate>
PLATE 008

> <well>
E11

> <supplier_cmpd_name>
Fluocinonide

> <ctcr_id>
3591

> <supplier_cmpd_id>
T6502

> <smiles>
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C

> <pd_targets>
{HIF1A,NR3C1,PGR,SMO}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Nuclear receptor","Frizzled family G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Smoothened receptor (frizzled family GPCR)","Nuclear
 hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","Steroid hormone receptors","Class Frizzled GPCRs","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Organelle biogenesis and maintenance","Cellular responses to stress","RNA Polymerase II Transcription","Cilium Assembly","C
ellular response to hypoxia","Generic Transcription Pathway","Cargo trafficking to the periciliary membrane","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","FOXO-mediated t
ranscription","BBSome-mediated cargo-targeting to cilium","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{NR3C1,SERPINA6,SMO}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Spectrum_001092,Spectrum001092,Spectrum-001092,"Spectrum 001092",Spectrum2_001035,Spectrum2001035,Spectrum2-001035,"Spectrum2 001035",Spectrum3_000432,Spectrum3000432,Spectrum3-000432,"Spectrum3 0004
32",Spectrum4_000555,Spectrum4000555,Spectrum4-000555,"Spectrum4 000555",Spectrum5_000714,Spectrum5000714,Spectrum5-000714,"Spectrum5 000714",BSPBio_002044,BSPBio002044,BSPBio-002044,"BSPBio 002044",K
BioGR_001249,KBioGR001249,KBioGR-001249,"KBioGR 001249",KBioSS_001572,KBioSS001572,KBioSS-001572,"KBioSS 001572",SPECTRUM1500303,SPBio_001249,SPBio001249,SPBio-001249,"SPBio 001249",CHEMBL3039305,SCHE
MBL13072509,KBio2_001572,KBio2001572,KBio2-001572,"KBio2 001572",KBio2_004140,KBio2004140,KBio2-004140,"KBio2 004140",KBio2_006708,KBio2006708,KBio2-006708,"KBio2 006708",KBio3_001264,KBio3001264,KBio
3-001264,"KBio3 001264",HMS19,1500303,FLUOCINONIDE}

> <pdid>
PD003197

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{6710662}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    2.1621   -7.4180    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 C   0  0
    1.8954   -4.8324    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 O   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1213   -2.0950    0.0000 C   0  0
    3.7362   -0.7269    0.0000 O   0  0
    3.9996   -3.3120    0.0000 O   0  0
    5.4928   -3.1608    0.0000 C   0  0
    6.3706   -4.3772    0.0000 C   0  0
    6.1077   -1.7927    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23179

> <plate>
PLATE 008

> <well>
F2

> <supplier_cmpd_name>
Malotilate

> <ctcr_id>
1807

> <supplier_cmpd_id>
T6576

> <smiles>
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{malotilate,59937-28-9,59937289,"NKK 105",NKK-105,NKK105,"Diisopropyl 1,3-dithiol-2-ylidenemalonate","Diisopropyl 1,3dithiol2ylidenemalonate","dipropan-2-yl 2-(1,3-dithiol-2-ylidene)propanedioate","di
propan2yl 2(1,3dithiol2ylidene)propanedioate",UNII-RV59PND975,UNIIRV59PND975,"Diisopropyl 2-(1,3-dithiol-2-ylidene)malonate","Diisopropyl 2(1,3dithiol2ylidene)malonate",Kantec,1,"3-Dithiol-2-ylidenepr
opanedioic acid","3Dithiol2ylidenepropanedioic acid",T6576,S1137,Malotilate}

> <pdid>
PD011120

> <targets>
{Others,Lipoxygenase}

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

> <pubchem_cids>
{4006}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    7.7927   -4.5047    0.0000 C   0  0
    6.4933   -3.7553    0.0000 C   0  0
    6.4943   -5.2553    0.0000 C   0  0
    7.7921   -3.0049    0.0000 F   0  0
    5.1929   -3.0062    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 S   0  0
   -7.7978    2.9922    0.0000 C   0  0
   -6.5036    5.2446    0.0000 O   0  0
   -7.8008    4.4919    0.0000 O   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 F   0  0
    5.2014   -0.0119    0.0000 F   0  0
    3.9051    0.7424    0.0000 F   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.5507   -8.7432    0.0000 C   0  0
    3.8027   -7.4429    0.0000 C   0  0
    6.4861   -8.2646    0.0000 C   0  0
    7.7838   -9.0169    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
  8 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 32  1  0
 32 35  1  0
 35 36  3  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23180

> <plate>
PLATE 008

> <well>
F3

> <supplier_cmpd_name>
Odanacatib

> <ctcr_id>
6901

> <supplier_cmpd_id>
T6035

> <smiles>
CC(C)(F)CC(NC(c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C#N

> <pd_targets>
{CTSK,CTSS,CTSV,CTSL,CTSZ,CTSB,CTSF}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C1: Papain"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"Metabolism of proteins","RNA Polymerase II Transcription","Adaptive Immune System","Infectious disease","Post-translational protein modifica
tion","Innate Immune System","Generic Transcription Pathway","Class I MHC mediated antigen processing & presentation","SARS-CoV Infections","Asparagine N-linked glycosylation","Toll-like Receptor Casc
ades","MHC class II antigen presentation","Transcriptional regulation by RUNX1","Antigen processing-Cross presentation","SARS-CoV-1 Infection","Transport to the Golgi and subsequent modification","Tra
fficking and processing of endosomal TLR","RUNX1 regulates transcription of genes involved in differentiation of keratinocytes","Endosomal/Vacuolar pathway","Attachment and Entry","ER to Golgi Anterog
rade Transport","Cargo concentration in the ER"}

> <broad_targets>
{CTSK}

> <broad_moa>
{"cathepsin inhibitor"}

> <synonyms>
{"DANACATIB (MK0822",SCHEMBL18540595,HMS3654O04,HMS3747O13,NCGC00387856-01,NCGC0038785601,AK322092,DB-072775,DB072775,FT-0771899,FT0771899,T6035,S1115,Odanacatib,"Odanacatib (MK-0822)"}

> <pdid>
PD011129

> <targets>
{"Cathepsin K"}

> <classes>
{Others}

> <pubchem_cids>
{57459022}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 21  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
    8.7556   -2.4455    0.0000 O   0  0
    9.3677   -1.0760    0.0000 C   0  0
   10.8597   -0.9218    0.0000 O   0  0
    8.4896    0.1379    0.0000 C   0  0  2  0  0  0
    8.9531    1.5645    0.0000 C   0  0
    7.7396    2.4462    0.0000 C   0  0
    6.5260    1.5645    0.0000 C   0  0
    5.0994    2.0280    0.0000 O   0  0
    6.9896    0.1379    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 16 14  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23181

> <plate>
PLATE 008

> <well>
F4

> <supplier_cmpd_name>
Metadoxine

> <ctcr_id>
11228

> <supplier_cmpd_id>
T3269

> <smiles>
Cc1ncc(c(c1O)CO)CO.O=C(O)[C@@H]1CCC(=O)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Metadoxine,74536-44-0,74536440,UNII-EJQ7M98H5J,UNIIEJQ7M98H5J,EJQ7M98H5J,Metadoxil,Metasin,"EINECS 277-913-8","EINECS 2779138",Alcoliv,C8H11NO3.C5H7NO3,"Metadoxil (TN)","Pyridoxine mixture with Pyrro
lidonecarboxylic Acid",DTXSID80996053,HY-B1898,HYB1898,KM1622,MFCD08704232,s5060,AKOS015913487,T3269}

> <pdid>

> <targets>
{5-HT2B}

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

> <pubchem_cids>
{115198}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    7.6943   -1.8789    0.0000 Cl  0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23182

> <plate>
PLATE 008

> <well>
F5

> <supplier_cmpd_name>
Ozagrel hydrochloride

> <ctcr_id>
1846

> <supplier_cmpd_id>
T6625

> <smiles>
Cl.OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1

> <pd_targets>
{CFTR,TBXAS1,CYP1A2,CYP2D6,CYP3A4,CYP2C19,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Epigenetic regulator","Other ion channel","Cytochrome P450",Reader,Transferase,"Chloride channel","Cytochrome P450 family 5","Cytochrome P450 family 1","Cytochrome P450 family 2
","Cytochrome P450 family 3",Bromodomain,"Cystic fibrosis transmembrane conductance regulator","Cytochrome P450 family 5A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2C","Cytochrome P450 5A1","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Other ion channels","Cytochrome P450","Chloride channels",CYP5,"CYP7 and CYP8 families","CYP1 family","CYP2 family: drug metabolising subset","CYP3 family",CFTR}

> <pathway_reactome>
{Autophagy,Metabolism,Macroautophagy,"Biological oxidations","Metabolism of lipids","Selective autophagy","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)",Aggrephagy,"Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",Eicosanoids,Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dea
lkylated by CYP1A2","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{TBXAS1}

> <broad_moa>
{"thromboxane synthase inhibitor"}

> <synonyms>
{"ozagrel hydrochloride",78712-43-3,78712433,"OZAGREL HCl",UNII-W222U960HS,UNIIW222U960HS,"OKY 046","(E)-3-(4-((1H-Imidazol-1-yl)methyl)phenyl)acrylic acid hydrochloride","(E)3(4((1HImidazol1yl)methyl
)phenyl)acrylic acid hydrochloride",OKY-046,OKY046,CHEBI:31954,W222U960HS,"Ozagrel (hydrochloride)",DSSTox_CID_25506,DSSToxCID25506,DSSTox-CID-25506,"DSSTox CID 25506",DSSTox_RID_80920,DSSToxRID80920,
DSSTox-RID-80920,"DSSTox RID 80920",DSSTo,T6625,SAM001246593,Prestw-979,"Ozagrel hydrochloride",CPD000469164}

> <pdid>
PD000221

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{50987034,6438130}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
   12.9956   -4.4926    0.0000 C   0  0
   11.6977   -5.2444    0.0000 C   0  0
   10.3964   -4.4967    0.0000 O   0  0
    9.0977   -5.2490    0.0000 C   0  0
    9.1003   -6.7490    0.0000 O   0  0
    7.7964   -4.5012    0.0000 C   0  0
    6.4973   -5.2512    0.0000 C   0  0
    5.1983   -4.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4973   -2.2512    0.0000 N   0  0
    7.7964   -3.0012    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2817   -2.2191    0.0000 C   0  0
   -3.9144   -2.2193    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 17  1  0
 24 25  2  0
 25 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23183

> <plate>
PLATE 008

> <well>
F6

> <supplier_cmpd_name>
Tazarotene

> <ctcr_id>
3067

> <supplier_cmpd_id>
T6696

> <smiles>
CCOC(=O)c1ccc(nc1)C#Cc2ccc3SCCC(C)(C)c3c2

> <pd_targets>
{CYP3A4,RARB,KMT2A,RARG,RARA,RXRB}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Cytochrome P450","Nuclear receptor",Reader,"Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone recepto
r subfamily 2","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group B","Nuclear hormone receptor subfamily 2 group B","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 gro
up B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","CYP3 family","1B. Retinoic acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","2B. Retinoid X 
receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Post-translational protein modification","Biosynthesis of specialized p
roresolving mediators (SPMs)","Generic Transcription Pathway",SUMOylation,"Biosynthesis of DHA-derived SPMs","Nuclear Receptor transcription pathway","Transcriptional regulation by RUNX1","SUMO E3 lig
ases SUMOylate target proteins","Biosynthesis of maresins","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","SUMOylation of intracellular receptors","Biosynthesi
s of maresin-like SPMs"}

> <broad_targets>
{RARA,RARB,RARG,RXRB}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{tazarotene,118292-40-3,118292403,Tazorac,Zorac,"Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate","Ethyl 6((4,4dimethylthiochroman6yl)ethynyl)nicotinate",Avage,AGN-190168,AGN190168,Fabior,"A
GN 190168","Tazarotene (Avage)",UNII-81BDR9Y8PS,UNII81BDR9Y8PS,C21H21NO2S,81BDR9Y8PS,CHEMBL1657,CHEBI:32184,NCGC00167525-01,NCGC0016752501,"ethyl 6-((4","ethyl 6((4",4-,4,T6696,S1569,Tazarotene}

> <pdid>
PD009714

> <targets>
{Others,Autophagy,RAR/RXR}

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

> <pubchem_cids>
{5381}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 49 53  0  0  0  0            999 V2000
    5.4906   -3.1470    0.0000 C   0  0
    3.9988   -3.3042    0.0000 C   0  0
    3.3879   -4.6751    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 C   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 N   0  0
   -5.5026   -3.1369    0.0000 C   0  0
   -6.1103   -1.7655    0.0000 O   0  0
   -6.3873   -4.3492    0.0000 C   0  0
   -7.8796   -4.1902    0.0000 N   0  0
   -8.7643   -5.4026    0.0000 C   0  0
   -8.1566   -6.7740    0.0000 O   0  0
  -10.2567   -5.2435    0.0000 C   0  0
  -11.1427   -6.4540    0.0000 C   0  0
  -12.6339   -6.2920    0.0000 N   0  0
  -13.2392   -4.9196    0.0000 C   0  0
  -12.3534   -3.7091    0.0000 C   0  0
  -10.8621   -3.8711    0.0000 N   0  0
   -5.7793   -5.7213    0.0000 C   0  0
   -6.6614   -6.9346    0.0000 C   0  0
   -6.0518   -8.3052    0.0000 C   0  0
   -4.5601   -8.4626    0.0000 C   0  0
   -3.6779   -7.2494    0.0000 C   0  0
   -4.2875   -5.8788    0.0000 C   0  0
   -3.7364   -0.7126    0.0000 C   0  0
   -5.2281   -0.5554    0.0000 C   0  0
   -4.3463    0.6578    0.0000 C   0  0
   -2.8547    0.5009    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 O   0  0
    2.1626   -7.4186    0.0000 C   0  0
    3.6547   -7.2645    0.0000 O   0  0
    1.5502   -8.7888    0.0000 N   0  0
    2.4298  -10.0049    0.0000 C   0  0
    2.5330  -11.4227    0.0000 C   0  0
    3.7464  -10.5409    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 18 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
  4 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 47  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23184

> <plate>
PLATE 008

> <well>
F7

> <supplier_cmpd_name>
Telaprevir

> <ctcr_id>
4301

> <supplier_cmpd_id>
T6190

> <smiles>
CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c3cnccn3)C4CCCCC4)C(C)(C)C)C(=O)C(=O)NC5CC5

> <pd_targets>
{CELA1,ELANE,CTSB,CTSV,CTSK,CTSS,PLG,CTSL,CMA1,CTSA,NS3,NS4A,NS3/4A,SLCO1B1,SLCO2B1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,Protease,"Electrochemical transporter","Serine protease","Cysteine protease","SLC superfamily of solute carriers","Serine protease PA clan","Cysteine proteas
e CA clan","Serine protease SC clan","SLC21/SLCO family of organic anion transporting polypeptides","Serine protease S1A subfamily","Cysteine protease C1A family","Serine protease S10 family","Serine 
protease S29 family","Serine protease S29 regulatory subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Peptidases and proteinases","SLC superfamily of solute carriers","PA: Serine (S) Peptidases","CA: Cysteine (C) Peptidases","SC: Serine (S) Peptidases","SLCO family of organic an
ion transporting polypeptides","S1: Chymotrypsin","C1: Papain","S10: Carboxypeptidase Y"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)",Hemostasis,Disease,"Extracellular matrix organization","Metabolism of proteins",Metabolism,"Transport of small molecules","Innate Immune System","RNA
 Polymerase II Transcription","Adaptive Immune System","Platelet activation","signaling and aggregation","Infectious disease","Degradation of the extracellular matrix","Post-translational protein modi
fication","Metabolism of lipids","SLC-mediated transmembrane transport","Complement cascade","Toll-like Receptor Cascades","Generic Transcription Pathway","Class I MHC mediated antigen processing & pr
esentation","Response to elevated platelet cytosolic Ca2+","SARS-CoV Infections","Activation of Matrix Metalloproteinases","Asparagine N-linked glycosylation","Metabolism of steroids","Transport of vi
tamins",nucleosides,"and related molecules","Regulation of Complement cascade","Trafficking and processing of endosomal TLR","Transcriptional regulation by RUNX1","Antigen processing-Cross presentatio
n","Platelet degranulation","SARS-CoV-1 Infection","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent protein","Bile acid and bile salt met
abolism","Transport of organic anions","RUNX1 regulates transcription of genes involved in differentiation of keratinocytes","Endosomal/Vacuolar pathway","Attachment and Entry","Synthesis of substrate
s in N-glycan biosythesis","Recycling of bile acids and salts","Sialic acid metabolism"}

> <broad_targets>
{CTSA,PGR}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{Telaprevir-(d4),Telaprevir(d4),SCHEMBL349033,BCP01919,LS-15379,LS15379,"VX950;VX-950;VX 950","VX950;VX950;VX 950",FT-0674831,FT0674831,T6190,S1538,Telaprevir,"Telaprevir (VX-950)"}

> <pdid>
PD009331

> <targets>
{"HCV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{21889836}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    3.8971   -5.2500    0.0000 C   0  0
    5.1962   -6.0000    0.0000 C   0  0
    6.4952   -5.2500    0.0000 C   0  0  2  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
    7.7942   -3.0000    0.0000 C   0  0
    9.0933   -3.7500    0.0000 C   0  0
    9.0933   -5.2500    0.0000 C   0  0
    7.7942   -6.0000    0.0000 C   0  0
    9.0579   -2.2504    0.0000 C   0  0
   10.3743   -4.5303    0.0000 C   0  0
    5.1955   -4.4996    0.0000 C   0  0
    5.1948   -3.4996    0.0000 O   0  0
    4.3296   -4.9999    0.0000 O   0  0
    3.0311   -4.2500    0.0000 C   0  0
    2.5981   -4.0000    0.0000 C   0  0
   -1.2636   -2.2496    0.0000 C   0  0
   -2.5801    0.0303    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 22 26  1  0
 19 27  1  1
 27 28  2  0
 27 29  1  0
 16 30  1  6
 11 31  1  1
  7 32  1  0
  7 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23185

> <plate>
PLATE 008

> <well>
F8

> <supplier_cmpd_name>
Oleanonic Acid

> <ctcr_id>
11759

> <supplier_cmpd_id>
T3321

> <smiles>
C[C@]12CCC(=O)C([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)(C)C

> <pd_targets>
{PTPN1,PYGM,PTPN2,NOS2,F3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Phosphatase,Transferase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"L-Arginine turnover","Protein tyrosine phosphatases non-receptor type (PTPN)","Nitric oxide synthases"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Immune System",Disease,"Signal Transduction","RNA Polymerase II Transcription","Metabolism of carbohydrates","Cytokine Signaling in Immune system","Infec
tious disease","Signaling by Receptor Tyrosine Kinases","Generic Transcription Pathway","Glycogen metabolism","Interferon Signaling","Infection with Mycobacterium tuberculosis","Signaling by NTRKs","T
ranscriptional Regulation by MECP2","Glycogen breakdown (glycogenolysis)","Interferon gamma signaling","Response of Mtb to phagocytosis","Signaling by NTRK1 (TRKA)","MECP2 regulates neuronal receptors
 and channels","Regulation of IFNG signaling","Suppression of phagosomal maturation","Nuclear Events (kinase and transcription factor activation)","Inhibition of nitric oxide production","NGF-stimulat
ed transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"oleanonic acid",17990-42-0,17990420,"3-oxo-olean-12-en-28-oic acid","3oxoolean12en28oic acid","Olean-12-en-28-oic acid, 3-oxo-","Olean12en28oic acid, 3oxo",CHEMBL470029,"3-OXOOLEANOLIC ACID","3OXOOL
EANOLIC ACID","3-Oxoolean-12-en-28-oic Acid","3Oxoolean12en28oic Acid",SCHEMBL246220,3-Oxo-olean-12-en28-saure,3Oxoolean12en28saure,DTXSID90939279,HY-N1487,HYN1487,8016AH,BDBM50346,T3321,Oleanonic Aci
d}

> <pdid>
PD056531

> <targets>
{HIV}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{12313704}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 65 73  0  0  1  0            999 V2000
    7.8233   -7.1270    0.0000 C   0  0
    6.8980   -6.7478    0.0000 O   0  0
    9.0102   -6.2084    0.0000 N   0  0
    8.8091   -4.7211    0.0000 C   0  0  1  0  0  0
    7.4191   -4.1548    0.0000 C   0  0
    7.2151   -2.6687    0.0000 O   0  0
    6.2352   -5.0730    0.0000 N   0  0
    4.8092   -4.6676    0.0000 C   0  0  1  0  0  0
    3.9463   -5.8801    0.0000 C   0  0
    4.8578   -7.0713    0.0000 C   0  0  1  0  0  0
    6.2725   -6.5725    0.0000 C   0  0
    4.4274   -8.5064    0.0000 C   0  0
    2.9671   -8.8527    0.0000 O   0  0
    2.5361  -10.2895    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -3.8972    5.2500    0.0000 C   0  0
   -5.1962    6.0000    0.0000 C   0  0
   -6.4952    5.2500    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -7.9210    3.2864    0.0000 N   0  0
   -8.8027    4.4999    0.0000 C   0  0
   -7.9210    5.7135    0.0000 N   0  0
  -10.3034    4.4999    0.0000 C   0  0  1  0  0  0
  -11.2519    3.3606    0.0000 N   0  0
  -12.6379    3.9342    0.0000 C   0  0  2  0  0  0
  -12.5206    5.4297    0.0000 C   0  0
  -11.0621    5.7802    0.0000 C   0  0
  -13.4904    3.4115    0.0000 C   0  0
  -10.8924    1.9061    0.0000 C   0  0
   -9.4511    1.4904    0.0000 O   0  0
  -11.9733    0.8650    0.0000 C   0  0  1  0  0  0
  -11.6131   -0.5920    0.0000 N   0  0
  -12.6940   -1.6331    0.0000 C   0  0
  -14.1352   -1.2173    0.0000 O   0  0
  -12.3338   -3.0901    0.0000 O   0  0
  -13.4141   -4.1306    0.0000 C   0  0
  -13.4162    1.2780    0.0000 C   0  0
  -14.4954    0.2363    0.0000 C   0  0
  -13.6582    2.2483    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.9949   -3.8011    0.0000 C   0  0
    9.7956   -2.3145    0.0000 C   0  0
   10.9834   -1.3984    0.0000 C   0  0
   12.3706   -1.9690    0.0000 C   0  0
   12.5700   -3.4557    0.0000 C   0  0
   11.3822   -4.3718    0.0000 C   0  0
    8.0244   -8.6142    0.0000 O   0  0
    6.8382   -9.5323    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
  8 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 29  1  0
 34 32  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
 36 39  1  1
 35 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  1
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 42 48  1  0
 48 49  1  0
 48 50  1  0
 30 51  2  0
 51 26  1  0
 51 52  1  0
 52 53  2  0
 53 24  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 23  1  0
 56 57  2  0
 57 20  1  0
  4 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 58  1  0
  1 64  1  0
 64 65  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23186

> <plate>
PLATE 008

> <well>
F9

> <supplier_cmpd_name>
Velpatasvir

> <ctcr_id>
11337

> <supplier_cmpd_id>
T3334

> <smiles>
C(=O)(N[C@@H](C(=O)N1[C@@H](C[C@@H](C1)COC)c1ncc([nH]1)c1ccc2c3cc4ccc5c([nH]c(n5)[C@H]5N([C@H](CC5)C)C(=O)[C@@H](NC(=O)OC)C(C)C)c4cc3OCc2c1)c1ccccc1)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Velpatasvir,1377049-84-7,1377049847,GS-5816,GS5816,UNII-KCU0C7RS7Z,UNIIKCU0C7RS7Z,KCU0C7RS7Z,"GS 5816","Velpatasvir (USAN:INN)",Verpatasvir,Velpatasvir(GS5816),"Velpatasvir; GS-5816","Velpatasvir; GS
5816","Velpatasvir (JAN/USAN/INN)",SCHEMBL8756902,CHEMBL3545062,SCHEMBL19236068,GTPL11269,AM,T3334}

> <pdid>

> <targets>
{"HCV NS5A"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{67683363}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    5.1830  -10.5134    0.0000 C   0  0
    6.4833   -9.7656    0.0000 N   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 S   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0758  -12.7741    0.0000 C   0  0
    9.0706  -14.2741    0.0000 C   0  0
    7.7690  -15.0196    0.0000 C   0  0
    6.4726  -14.2651    0.0000 C   0  0
    6.4778  -12.7651    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23187

> <plate>
PLATE 008

> <well>
F10

> <supplier_cmpd_name>
Elesclomol

> <ctcr_id>
5976

> <supplier_cmpd_id>
T6170

> <smiles>
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HSPA1A}

> <broad_moa>
{"oxidative stress inducer"}

> <synonyms>
{Elesclomol,488832-69-5,488832695,STA-4783,STA4783,"Elesclomol (STA-4783)","Elesclomol (STA4783)","N'1,N'3-dimethyl-N'1,N'3-di(phenylcarbonothioyl)malonohydrazide","N'1,N'3dimethylN'1,N'3di(phenylcarb
onothioyl)malonohydrazide",UNII-6UK191M53P,UNII6UK191M53P,CHEBI:79369,"Propanedioic acid, bis(2-methyl-2-(phenylthioxomethyl)hydrazide)","Propanedioic acid, bis(2methyl2(phenylthioxomethyl)hydrazide)"
,6UK191M53P,1,3-Bis(2-methy,3Bis(2methy,T6170,S1052,ELESCLOMOL}

> <pdid>
PD008949

> <targets>
{HSP-70 Inducers,Apoptosis,Reactive Oxygen Species}

> <classes>
{Apoptosis,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{300471}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
   -1.6132    0.8623    0.0000 C   0  0
   -0.8507    2.1540    0.0000 C   0  0  2  0  0  0
   -2.0273    2.8238    0.0000 C   0  0
   -3.2220    2.1540    0.0000 C   0  0
   -3.2220    0.7964    0.0000 C   0  0
   -4.3986    0.0905    0.0000 C   0  0  2  0  0  0
   -5.5751    0.7964    0.0000 C   0  0
   -6.7517    0.0905    0.0000 C   0  0
   -6.7517   -1.2490    0.0000 C   0  0
   -5.5751   -1.9187    0.0000 C   0  0  1  0  0  0
   -4.3986   -1.2490    0.0000 C   0  0  1  0  0  0
   -3.2220   -1.9187    0.0000 C   0  0
   -2.0273   -1.2490    0.0000 C   0  0
   -2.0273    0.0905    0.0000 C   0  0  2  0  0  0
   -0.8507    0.7964    0.0000 C   0  0
    0.0000   -0.9956    0.0000 C   0  0
    1.0137    1.0137    0.0000 C   0  0
    2.4564    1.4243    0.0000 O   0  0
   -4.2577   -2.6360    0.0000 C   0  0
   -6.8751   -2.6263    0.0000 C   0  0
   -8.1744   -1.8768    0.0000 O   0  0
   -6.8749   -4.1263    0.0000 O   0  0
   -4.3986    1.5905    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  1
 14  5  1  0
 14 15  1  0
 15  2  1  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
 10 19  1  1
 10 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23188

> <plate>
PLATE 008

> <well>
F11

> <supplier_cmpd_name>
Isosteviol

> <ctcr_id>
11760

> <supplier_cmpd_id>
T3332

> <smiles>
C[C@]12CCC3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C

> <pd_targets>
{F10}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Disease,"Diseases of hemostasis","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Defective factor IX causes hemophilia B","Defective F9 variant does not activate FX"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{27975-19-5,27975195,AKOS001580912,975I195,Q-100355,Q100355,T3332,Isosteviol}

> <pdid>
PD011931

> <targets>
{COX-2,IL-6,NF-¦ÊB,Potassium Channel,TNF-¦Á,Reactive Oxygen Species,Topoisomerase}

> <classes>
{Immunology/Inflammation,Apoptosis,Membrane transporter/Ion channel,NF-¦ªb,Neuroscience,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{20975216}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  5  3  0  0  0  0            999 V2000
    5.1000    1.1254    0.0000 Ca  0  2
    0.0007    0.0004    0.0000 O   0  5
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23189

> <plate>
PLATE 008

> <well>
G2

> <supplier_cmpd_name>
Calcium carbonate

> <ctcr_id>
11761

> <supplier_cmpd_id>
T3249

> <smiles>
[Ca++].[O-]C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Aragonite,"CALCIUM CARBONATE",471-34-1,471341,Calcite,Chalk,"Carbonic acid calcium salt (1:1)","Calcium carbonate (1:1)","Calofort U","Precipitated calcium carbonate",calciumcarbonate,1317-65-3,13176
53,CaCO3,Calciumcarbonat,Kalziumkarbonat,"Calcite (",T3249,"Calcium carbonate"}

> <pdid>
PD160487

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10112}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -3.8756   -9.7579    0.0000 O   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0031    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    5.1937   -3.0093    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
  6 25  1  0
  2 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23190

> <plate>
PLATE 008

> <well>
G3

> <supplier_cmpd_name>
Xanthohumol

> <ctcr_id>
11762

> <supplier_cmpd_id>
T3342

> <smiles>
CC(=CCc1c(cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)OC)O)C

> <pd_targets>
{PDPK1,ALOX5}

> <pathway_gtopdb>
{Enzyme,Kinase,Oxidoreductase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PDK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,"PDK1 family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","Metabolism of lipids","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Tran
scriptional Regulation by TP53","Biosynthesis of DPA-derived SPMs","Regulation of TP53 Activity","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn-3-d
erived 13-series resolvins","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Xanthohumol,6754-58-1,6754581,569-83-5,569835,UNII-T4467YT1NT,UNIIT4467YT1NT,T4467YT1NT,CHEBI:66331,"2',4,4'-trihydroxy-6'-methoxy-3'-prenylchalcone","2',4,4'trihydroxy6'methoxy3'prenylchalcone",XANT
HOHUMO,"2',4,4'-Trihydroxy-3'-prenyl-6'-methoxychalcone","2',4,4'Trihydroxy3'prenyl6'methoxychalcone",SCHEMBL143683,CHEMBL253896,MEGxp0_000104,MEGxp0000104,MEGxp0-000104,"MEGxp0 000104",ACon1_001634,A
Con1001634,ACon1-001634,"ACon1 001634",CHEBI:94,T3342}

> <pdid>
PD018575

> <targets>
{COX,Acyltransferase,Apoptosis,CMV,HSV,Influenza Virus}

> <classes>
{Immunology/Inflammation,Neuroscience,Anti-infection,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{639665}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    3.8805   -1.4410    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
   -1.2947    3.7547    0.0000 N   0  0
   -1.2916    5.2556    0.0000 C   0  0
   -2.5886    6.0090    0.0000 O   0  0
    0.0092    6.0025    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14  3  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 15 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23191

> <plate>
PLATE 008

> <well>
G4

> <supplier_cmpd_name>
Carbazochrome

> <ctcr_id>
11763

> <supplier_cmpd_id>
T3616

> <smiles>
OC1C2=C/C(=N/NC(=O)N)/C(=O)C=C2N(C1)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{carbazochrome,69-81-8,69818,"Adrenochrome semicarbazone",Adrenostazin,Carbazochrom,Adedolon,Adchnon,Cromadrenal,Sangostasin,Sangostazin,Adrenoxyl,Adrezon,Adrokson,Adroxon,Cartabes,"Adrenochrome monos
emicarbazone",Adrenostan,Cromosil,"Adenocrome mo",T3616,Carbazochrome}

> <pdid>
PD000484

> <targets>
{Others,"myosin light-chain kinase",PLA2}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{2557}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
   14.2688   -3.7400    0.0000 C   0  0
   14.2761   -5.2400    0.0000 O   0  0
   12.9805   -5.9975    0.0000 C   0  0
   12.9857   -7.4975    0.0000 C   0  0
   11.6892   -8.2520    0.0000 C   0  0
   10.3875   -7.5065    0.0000 C   0  0
   10.3824   -6.0065    0.0000 C   0  0
   11.6789   -5.2520    0.0000 C   0  0
    9.0888   -8.2588    0.0000 C   0  0
    9.0914   -9.7587    0.0000 O   0  0
    7.7875   -7.5110    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
   -1.4259   -3.0331    0.0000 C   0  0
   -0.6691   -1.7380    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    6.4885   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 29 34  1  0
 34 24  1  0
 14 35  1  0
 35 36  1  0
 36 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23192

> <plate>
PLATE 008

> <well>
G5

> <supplier_cmpd_name>
NVP-TNKS656

> <ctcr_id>
11604

> <supplier_cmpd_id>
T3261

> <smiles>
COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc(=O)c3c(CCOC3)[nH]2)CC1

> <pd_targets>
{TNKS2,TNKS,PARP2,WNT3A}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"Signal Transduction","DNA Repair",Disease,"Intracellular signaling by second messengers","Base Excision Repair","Diseases of signal transduction by growth factor receptors and second messengers","PI
P3 activates AKT signaling","Resolution of Abasic Sites (AP sites)","Signaling by WNT in cancer","PTEN Regulation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Signa
ling by RNF43 mutants","Regulation of PTEN stability and activity","POLB-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{TNKS2}

> <broad_moa>
{"tankyrase inhibitor"}

> <synonyms>
{VPTNKS65,NVP-TNKS656,NVPTNKS656,1419949-20-4,1419949204,TNKS656,NVP-TNKS-656,TNKS-656,CHEMBL2419706,TNK-S656,"TNKS 656",SCHEMBL14638273,SCHEMBL21843258,GTPL10674,BCP28685,EX-A2627,EXA2627,BDBM5043979
1,ZINC96283562,AKOS027323458,CCG-269654,CCG269654,"example 5 (WO2013012723A1)",co,T3261}

> <pdid>
PD071440

> <targets>
{TNKS2}

> <classes>
{Metabolism}

> <pubchem_cids>
{136237316}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 N   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23193

> <plate>
PLATE 008

> <well>
G6

> <supplier_cmpd_name>
T0070907

> <ctcr_id>
2357

> <supplier_cmpd_id>
T6689

> <smiles>
[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2

> <pd_targets>
{PPARG,RORC,MAPK1,CYP3A4,ALOX15}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Kinase,"Cytochrome P450",Oxidoreductase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 3","Nuclear hormone receptor s
ubfamily 1 group C","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone rece
ptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Eicosanoid turnover","1C. Peroxisome proliferator-activated receptors","1F. Retinoic acid-related orphans","CMG
C: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Metabolism,"RNA Polymerase II Transcription","Innate Immune System","Metabolism of lipids","Generic Transcription Pathway","Toll-like Receptor Cascad
es","Biosynthesis of specialized proresolving mediators (SPMs)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-d
erived SPMs","Biosynthesis of DPA-derived SPMs","MECP2 regulates transcription factors","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Biosynthesis 
of maresins","Biosynthesis of DPAn-3 SPMs","MAP kinase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","MAPK targets/ Nuclear events mediated 
by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PPARG}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{313516-66-4,313516664,T0070907,2-CHLORO-5-NITRO-N-4-PYRIDINYLBENZAMIDE,2CHLORO5NITRON4PYRIDINYLBENZAMIDE,2-chloro-5-nitro-N-(pyridin-4-yl)benzamide,2chloro5nitroN(pyridin4yl)benzamide,2-chloro-5-nitr
o-N-pyridin-4-ylbenzamide,2chloro5nitroNpyridin4ylbenzamide,"T 0070907",T-0070907,"Benzamide, 2-chloro-5-nitro-N-4-pyridinyl-","Benzamide, 2chloro5nitroN4pyridinyl",2-Chloro-5-nitro-N-(4-pyridyl)benza
mi,2Chloro5nitroN(4pyridyl)benzami,T6689,S2871}

> <pdid>
PD010536

> <targets>
{PPAR}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{2777391}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 40 41  0  0  1  0            999 V2000
    2.8240    4.8530    0.0000 C   0  0
    4.1217    4.1006    0.0000 O   0  0
    4.1200    2.6000    0.0000 C   0  0  2  0  0  0
    2.8100    1.8400    0.0000 C   0  0
    1.5100    2.6000    0.0000 C   0  0  2  0  0  0
    1.5125    4.1000    0.0000 C   0  0
    0.2000    1.8400    0.0000 C   0  0
   -1.0900    2.6000    0.0000 C   0  0
   -1.0900    4.1100    0.0000 C   0  0
    0.2067    4.8655    0.0000 O   0  0
    0.2017    6.3655    0.0000 C   0  0
   -2.4000    4.8600    0.0000 C   0  0
   -2.4025    6.3600    0.0000 O   0  0
   -3.7000    4.1100    0.0000 C   0  0
   -3.7000    2.6000    0.0000 C   0  0
   -5.0100    1.8400    0.0000 N   0  0
   -5.0100    0.3400    0.0000 C   0  0
   -6.3055   -0.4161    0.0000 O   0  0
   -3.7000   -0.4000    0.0000 C   0  0
   -3.2700   -2.0600    0.0000 C   0  0
   -1.0900   -1.9100    0.0000 C   0  0
    0.2000   -2.6700    0.0000 C   0  0
    0.1702   -4.1842    0.0000 C   0  0  1  0  0  0
    1.5117   -0.4094    0.0000 O   0  0
    0.2140    0.3430    0.0000 C   0  0
    2.8100   -2.6700    0.0000 C   0  0  2  0  0  0
    2.8021   -4.1706    0.0000 O   0  0
    1.4989   -4.9150    0.0000 C   0  0
    0.6354   -4.4107    0.0000 N   0  0
    1.4909   -6.4149    0.0000 O   0  0
    4.1200   -1.9100    0.0000 C   0  0
    4.1200   -0.4000    0.0000 C   0  0
    5.4200    0.3400    0.0000 C   0  0  1  0  0  0
    6.7167   -0.4140    0.0000 C   0  0
    5.4200    1.8400    0.0000 C   0  0  2  0  0  0
    6.7211    2.5865    0.0000 O   0  0
    5.4198   -2.6586    0.0000 C   0  0
   -2.9070    0.2092    0.0000 C   0  0
   -2.4000    1.8400    0.0000 C   0  0
   -2.4017    0.8400    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35  3  1  0
 35 36  1  1
 31 37  1  0
 19 38  1  0
 15 39  1  0
 39  8  1  0
 39 40  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23194

> <plate>
PLATE 008

> <well>
G7

> <supplier_cmpd_name>
Geldanamycin

> <ctcr_id>
5825

> <supplier_cmpd_id>
T6343

> <smiles>
CO[C@@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)C(=C/C=C\[C@@H](OC)[C@H](OC(N)=O)\C(=C\[C@@H](C)[C@@H]1O)C)/C)C2=O

> <pd_targets>
{HSP90AA1,HSP90AB1,HSP82,ALD,RORC,HSP90B1,TRAP1,ABL1,BCR}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein",Enzyme,"Transcription factor","Other membrane protein","Nuclear receptor",Kinase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Nuclear horm
one receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase BCR family"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Heat shock proteins","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Immune System",Metabolism,Mitotic,"RNA Polymerase II Transcription","Cytokine Signaling in Immune system","The citric acid (TCA) cycle and respiratory 
electron transport","Mitotic G2-G2/M phases","Generic Transcription Pathway","Signaling by Interleukins","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production 
by uncoupling proteins.","G2/M Transition","Transcriptional regulation by RUNX3","Interleukin-4 and Interleukin-13 signaling","Centrosome maturation","The role of GTSE1 in G2/M progression after G2 ch
eckpoint","RUNX3 Regulates Immune Response and Cell Migration","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{geldanamycin,NSC122750,Geldanamicin,30562-34-6,"Antibiotic U 29135","Antibiotic (U-29,135)",AC-6794,CHEMBL182055,ZINC8234390,AKOS025402235,"NSC 122750"}

> <pdid>
PD006581

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281885}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -5.1852   -3.0098    0.0000 C   0  0  2  0  0  0
   -6.4828   -3.7624    0.0000 O   0  0
   -6.4800   -5.2624    0.0000 C   0  0  2  0  0  0
   -7.7799   -6.0126    0.0000 S   0  0
   -9.0793   -5.2631    0.0000 C   0  0
   -5.1795   -6.0099    0.0000 C   0  0  1  0  0  0
   -5.1767   -7.5099    0.0000 O   0  0
   -3.8819   -5.2575    0.0000 C   0  0  2  0  0  0
   -2.5815   -6.0051    0.0000 O   0  0
   -3.8847   -3.7575    0.0000 C   0  0  1  0  0  0
   -2.5871   -3.0051    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 16 11  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 25 16  1  0
 25 26  1  6
  7 27  1  0
 27 28  2  0
 28  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23195

> <plate>
PLATE 008

> <well>
G8

> <supplier_cmpd_name>
Sotagliflozin

> <ctcr_id>
8195

> <supplier_cmpd_id>
T3547

> <smiles>
CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)cc1

> <pd_targets>
{SLC5A1,SLC5A2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Defective SLC5A2 causes renal glucosuria (GLY
S1)"}

> <broad_targets>
{SLC5A1,SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Sotagliflozin,1018899-04-1,1018899041,LX-4211,LX4211,UNII-6B4ZBS263Y,UNII6B4ZBS263Y,LP-802034,LP802034,6B4ZBS263Y,MFCD22493506,"Sotagliflozin (LX4211)","Sotagliflozin (USAN:INN)",Zynquista,"LX 4211",
Tube103,"LP 802034","Sotagliflozin (USAN/INN)",C21H25ClO5S,"Sotagliflozin (LX-4211)",T3547,S8103}

> <pdid>
PD016991

> <targets>
{SGLT}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{24831714}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  2  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0  1  0  0  0
    0.0000   -7.5000    0.0000 C   0  0
   -1.2990   -8.2500    0.0000 C   0  0
   -1.2990   -9.7500    0.0000 C   0  0
    0.0001  -10.5000    0.0000 C   0  0
    1.2991   -9.7500    0.0000 C   0  0
    1.2991   -8.2500    0.0000 C   0  0
    2.5981   -7.5000    0.0000 C   0  0
    3.8971   -8.2500    0.0000 O   0  0
    2.5981   -6.0000    0.0000 C   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    2.5981   -4.5000    0.0000 C   0  0
    2.5973  -10.5031    0.0000 C   0  0
    2.5952  -12.0031    0.0000 O   0  0
    0.0001  -12.0000    0.0000 O   0  0
   -2.5980  -10.5000    0.0000 O   0  0
   -1.2990   -6.7500    0.0000 C   0  0
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5793   -0.0316    0.0000 C   0  0
   -1.2626    2.2300    0.0000 C   0  0
    0.0361    2.9805    0.0000 O   0  0
   -2.5617    2.9798    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 11  1  0
 21 22  1  0
 22  8  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 22 25  1  1
 16 26  1  0
 26 27  2  0
 15 28  1  0
 14 29  1  0
 11 30  1  1
  8 31  1  6
  5 32  1  1
  5 33  1  0
 33 34  2  0
 33 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23196

> <plate>
PLATE 008

> <well>
G9

> <supplier_cmpd_name>
Demethylzeylasteral

> <ctcr_id>
11764

> <supplier_cmpd_id>
T3418

> <smiles>
C[C@]12CC[C@@](C[C@H]1[C@@]1(CC[C@]3(c4cc(c(c(c4C(=O)C=C3[C@]1(CC2)C)C=O)O)O)C)C)(C)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Demethylzeylasteral,107316-88-1,107316881,"Demethylzeylasteral (T-96)","Demethylzeylasteral (T96)",CHEMBL3949551,SCHEMBL22861859,CHEBI:132314,HY-N0587,HYN0587,MFCD16660658,s3608,ZINC38515687,AKOS0375
14620,CCG-269553,CCG269553,BS-14299,BS14299,CS-0009121,CS0009121,N2763,Y0066,T3418}

> <pdid>
PD056627

> <targets>
{UGT1A6,UGT2B7}

> <classes>
{Metabolism}

> <pubchem_cids>
{10322911}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.5786  -12.6390    0.0000 O   0  0
    1.2759  -11.1699    0.0000 S   0  0
   -0.1479  -10.6978    0.0000 O   0  0
    2.3969  -10.1719    0.0000 N   0  0
    2.0941   -8.7020    0.0000 C   0  0
    3.2151   -7.7040    0.0000 C   0  0
    2.9122   -6.2341    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 N   0  0
    6.2484   -4.2507    0.0000 O   0  0
    5.2447   -3.1359    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2925   -3.7494    0.0000 N   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.1551  -12.1667    0.0000 N   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 17  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23197

> <plate>
PLATE 008

> <well>
G10

> <supplier_cmpd_name>
Epacadostat

> <ctcr_id>
11765

> <supplier_cmpd_id>
T3548

> <smiles>
O=S(=O)(NCCNc1nonc1/C(=N/O)/Nc1ccc(F)c(Br)c1)N

> <pd_targets>
{IDO1,TDO2,IDO2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Epacadostat,1204669-58-8,1204669588,"IDO inhibitor 1",1204669-37-3,1204669373,"Epacadostat (INCB024360)","INCB 024360",INCB-024360,INCB024360,"Epacadostat(INCB 024360)",UNII-71596A9R13,UNII71596A9R13
,"INCB 24360",INCB-24360,INCB24360,71596A9R13,"1204669-58-8 (INCB024360)","1204669588 (INCB024360)",BBJ,"Epacadostat (USAN:INN)",T3548}

> <pdid>
PD012640

> <targets>
{IDO1}

> <classes>
{Metabolism}

> <pubchem_cids>
{135564890}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0093    6.0025    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 N   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23198

> <plate>
PLATE 008

> <well>
G11

> <supplier_cmpd_name>
3PO

> <ctcr_id>
11766

> <supplier_cmpd_id>
T3260

> <smiles>
c1cc(cnc1)/C=C/C(=O)c1ccncc1

> <pd_targets>
{PFKFB3}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,Phosphatases,"Sugar phosphatases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis,"Regulation of glycolysis by fructose 2","6-bisphosphate metabolism"}

> <broad_targets>
{PFKFB3}

> <broad_moa>
{"phosphofructokinase inhibitor"}

> <synonyms>
{3PO,18550-98-6,18550986,3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one,3(3pyridinyl)1(4pyridinyl)2propen1one,(E)-3PO,(E)3PO,13309-08-5,13309085,CHEMBL3105848,(E)-3-pyridin-3-yl-1-pyridin-4-ylprop-2-e
n-1-one,(E)3pyridin3yl1pyridin4ylprop2en1one,(E)-3-(Pyridin-3-yl)-1-(pyridin-4-yl)prop-2-en-1-one,(E)3(Pyridin3yl)1(pyridin4yl)prop2en1one,SCHEMBL196639,3-PO,(E)-3PO;3PO,(E)3PO;3PO,CHEBI:144367,BCP346
41,Z,T3260}

> <pdid>
PD016553

> <targets>
{PFKFB3}

> <classes>
{Metabolism}

> <pubchem_cids>
{5720233}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    1.1523   -5.2324    0.0000 C   0  0
   -0.3159   -5.5398    0.0000 C   0  0
   -1.0619   -4.2384    0.0000 C   0  0
   -2.5532   -4.0770    0.0000 O   0  0
   -0.0548   -3.1268    0.0000 N   0  0
    1.2947   -3.7520    0.0000 C   0  0  2  0  0  0
    2.5952   -3.0030    0.0000 C   0  0
    2.5963   -1.5030    0.0000 O   0  0
    3.8947   -3.7539    0.0000 N   0  0
    3.8936   -5.2546    0.0000 C   0  0
    5.1911   -6.0073    0.0000 C   0  0
    5.1880   -7.5073    0.0000 C   0  0
    3.8874   -8.2546    0.0000 C   0  0
    2.5899   -7.5020    0.0000 N   0  0
    2.5930   -6.0020    0.0000 C   0  0
    6.4855   -8.2600    0.0000 F   0  0
    5.1952   -3.0048    0.0000 C   0  0  1  0  0  0
    5.1963   -1.5041    0.0000 C   0  0
    3.8968   -0.7548    0.0000 C   0  0
    3.8958    0.7452    0.0000 C   0  0
    5.1943    1.4961    0.0000 C   0  0
    6.4939    0.7469    0.0000 C   0  0
    6.4948   -0.7531    0.0000 C   0  0
    7.7944   -1.5022    0.0000 Cl  0  0
    6.4947   -3.7557    0.0000 C   0  0
    6.4936   -5.2557    0.0000 O   0  0
    7.7952   -3.0067    0.0000 N   0  0
    9.0946   -3.7576    0.0000 C   0  0
   10.4998   -3.3470    0.0000 C   0  0
   10.8844   -4.7969    0.0000 C   0  0
    9.4346   -5.1815    0.0000 C   0  0
   12.1828   -4.0456    0.0000 F   0  0
   10.8759   -6.2968    0.0000 F   0  0
   -0.3535   -1.6561    0.0000 C   0  0
    0.6848   -0.5808    0.0000 N   0  0
    0.2704    0.8608    0.0000 C   0  0
   -1.1853    1.2227    0.0000 C   0  0
   -2.2266    0.1430    0.0000 C   0  0
   -1.8122   -1.2986    0.0000 C   0  0
   -3.6831    0.5052    0.0000 C   0  0
   -5.1387    0.8671    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 17  9  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 28  1  0
 30 32  1  0
 30 33  1  0
  5 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 38 40  1  0
 40 41  3  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23199

> <plate>
PLATE 008

> <well>
H2

> <supplier_cmpd_name>
Ivosidenib

> <ctcr_id>
11238

> <supplier_cmpd_id>
T3617

> <smiles>
C1CC(=O)N([C@@H]1C(=O)N(c1cc(cnc1)F)[C@@H](c1ccccc1Cl)C(=O)NC1CC(C1)(F)F)c1nccc(c1)C#N

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{Ivosidenib,1448347-49-6,1448347496,AG120,AG-120,Tibsovo,UNII-Q2PCN8MAM6,UNIIQ2PCN8MAM6,Q2PCN8MAM6,"1448347-49-6 (Ivosidenib)","1448347496 (Ivosidenib)",RG120,ivosidenibum,1448346-63-1,1448346631,"Ivo
sidenib (INN)","Tibsovo (TN)","Ivosidenib (USAN)","Ivosidenib (WHO-DD)","Ivosidenib (WHODD)","Ivosidenib (USAN/INN)",T3617}

> <pdid>
PD046740

> <targets>
{IDH1,Isocitrate Dehydrogenase (IDH)}

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

> <pubchem_cids>
{71657455}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 C   0  0
   -5.2015   -5.9971    0.0000 C   0  0
   -5.2064   -7.4972    0.0000 C   0  0
   -6.5078   -8.2431    0.0000 C   0  0
   -6.5126   -9.7431    0.0000 O   0  0
   -7.8045   -7.4889    0.0000 C   0  0
   -9.1059   -8.2348    0.0000 C   0  0
  -10.4025   -7.4807    0.0000 C   0  0
  -10.3978   -5.9807    0.0000 C   0  0
   -9.0964   -5.2348    0.0000 C   0  0
   -7.7997   -5.9890    0.0000 C   0  0
   -6.4983   -5.2431    0.0000 O   0  0
  -11.6944   -5.2266    0.0000 O   0  0
   -9.1106   -9.7348    0.0000 O   0  0
    0.0000   -3.0050    0.0000 O   0  0
    6.4924   -3.7566    0.0000 O   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 11  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 35 36  1  0
 36 26  1  0
 33 37  1  0
 31 38  1  0
 21 39  1  0
  3 40  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23200

> <plate>
PLATE 008

> <well>
H3

> <supplier_cmpd_name>
Amentoflavone

> <ctcr_id>
11767

> <supplier_cmpd_id>
T3417

> <smiles>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

> <pd_targets>
{HPGD,HTR2C,XDH,MAPT,VCP,OPRD1,BACE1,REP,PGF,ELANE,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PLCG1,HTR1D,DRD3,THRB,KMT2A,MEN1,AMPC,NS1
,MCL1,PTPN1,MMP9,APP,ALDH1A1,SKA,VEGFA,MMP2,PLA2G2A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Transporter,"Secreted protein","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Family A G protein-coupled rece
ptor",Oxidoreductase,"Primary active transporter",Protease,"Ligand-gated ion channel","Nuclear receptor",Reader,Hydrolase,Phosphatase,Kinase,"Small molecule receptor (family A GPCR)","Endoplasmic reti
cular retrotranslocon family","Peptide receptor (family A GPCR)","Aspartic protease","Serine protease","GABA-A receptor","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Phosphatase","Metal
lo protease","Monoamine receptor","Short peptide receptor (family A GPCR)","Aspartic protease AA clan","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Tyrosine protein phosph
atase","Metallo protease MAM clan","Serotonin receptor","Opioid receptor","Aspartic protease A1A subfamily","Serine protease S1A subfamily","Dopamine receptor","Nuclear hormone receptor subfamily 1 gr
oup A member 2","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Peptidases and proteinases","Anti-infective targets","Glycerophospholipid turn
over","Nuclear hormone receptors","B-cell lymphoma 2 (Bcl-2) protein family",Phosphatases,"Prostaglandin synthases","5-Hydroxytryptamine receptors","Opioid receptors","AA: Aspartic (A) Peptidases","Vi
ral protein targets","PA: Serine (S) Peptidases","Phosphoinositide-specific phospholipase C","Dopamine receptors","1A. Thyroid hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN
)","MA: Metallo (M) Peptidases","Phospholipase A<sub>2</sub>","A1: Pepsin","Coronavirus (CoV) proteins","S1: Chymotrypsin","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,"Metabolism of proteins","Immune System","Gene expression (Transcription)","Developmental Biology","Metabolism of lipids","Signaling by GPCR
","Metabolism of nucleotides","Transmission across Chemical Synapses","Infectious disease","Amyloid fiber formation","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Post-translational
 protein modification","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Nervous system development","Biological oxidations","Biosynthesis of specialized proresolving mediators 
(SPMs)","GPCR ligand binding","Nucleobase catabolism","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Signaling by VEGF","Complement cascade","Leishmania infec
tion",SUMOylation,"Signaling by Interleukins","Generic Transcription Pathway","Axon guidance","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Phospholipid metabolism","Biosyn
thesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Purine catabolism","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","VEGF ligand-receptor interactions"
,"Regulation of Complement cascade","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by ME
CP2","EPH-Ephrin signaling","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Glycerophospholipid biosynthesis
","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","Post NMDA receptor activation events","Attachment and Entry","Peptide ligand-binding receptors","SARS-CoV-1 Genome Replication 
and Transcription","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","MECP2 regulates
 neuronal receptors and channels","EPH-ephrin mediated repulsion of cells","MyD88 cascade initiated on plasma membrane","TFAP2 (AP-2) family regulates transcription of growth factors and their recepto
rs","Acyl chain remodelling of PC","Serotonin receptors","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","FCGR3A-mediated IL10 synthesis","Dopamine receptors","TAK1 ac
tivates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Amentoflavone,1617-53-4,1617534,Didemethyl-ginkgetin,Didemethylginkgetin,"3',8''-Biapigenin","3',8''Biapigenin",Amenthoflavone,UNII-9I1VC79L77,UNII9I1VC79L77,"I3,II8-biapigenin","I3,II8biapigenin",ML
S000574827,CHEBI:2631,9I1VC79L77,MFCD00017470,SMR000156235,Tridemethylsciadopitysin,SR-01000721725,SR01000721725,"NSC 295677",BIDD:PXR002,T3417}

> <pdid>
PD052453

> <targets>
{COX,COX-2,¦Ê-opioid receptor,CYP2C9,CYP3A4,PLA2,Apoptosis,Bacterial,Fungal,Reactive Oxygen Species,RSV}

> <classes>
{Endocrinology/Hormones,Immunology/Inflammation,Metabolism,GPCR/G Protein,Neuroscience,Anti-infection,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5281600}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

  7  5  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  5
    3.8993    0.7496    0.0000 Cl  0  0
    2.6000   -1.5000    0.0000 Cl  0  0
    6.4000    0.3750    0.0000 Na  0  3
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
M  CHG  2   4  -1   7   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23201

> <plate>
PLATE 008

> <well>
H4

> <supplier_cmpd_name>
Sodium Dichloroacetate

> <ctcr_id>
11768

> <supplier_cmpd_id>
T3604

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium dichloroacetate",2156-56-1,2156561,"sodium 2,2-dichloroacetate","sodium 2,2dichloroacetate","Dichloroacetic acid sodium salt","ACETIC ACID, DICHLORO-, SODIUM SALT","ACETIC ACID, DICHLORO, SOD
IUM SALT",Ceresine,DCA,MFCD00070489,CPC-211,CPC211,"Sodium dichloroacetate (USAN)",UNII-42932X67B5,UNII42932X67B5,NCGC00167845-0,NCGC001678450,T3604,Sodium Dichloroacetate,"Sodium Dichloroacetate"}

> <pdid>

> <targets>
{PDK,Apoptosis,NKCC,PDHK,Reactive Oxygen Species}

> <classes>
{PI3K/Akt/mTOR signaling,Apoptosis,Immunology/Inflammation,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{517326}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    5.1828   -6.0130    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    1.2883   -5.2495    0.0000 C   0  0  2  0  0  0
    1.2935   -3.7495    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    3.8915   -3.7585    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0039    0.0000 C   0  0  1  0  0  0
   -6.4896    3.7585    0.0000 C   0  0  1  0  0  0
   -6.4844    5.2585    0.0000 C   0  0  1  0  0  0
   -5.1828    6.0040    0.0000 C   0  0  2  0  0  0
   -3.8864    5.2495    0.0000 C   0  0  1  0  0  0
   -3.8916    3.7495    0.0000 O   0  0
   -2.5848    5.9950    0.0000 C   0  0
   -5.1776    7.5040    0.0000 O   0  0
   -7.7809    6.0129    0.0000 O   0  0
   -7.7913    3.0130    0.0000 O   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -5.1993   -3.0005    0.0000 C   0  0
   -6.4995   -3.7484    0.0000 C   0  0
   -7.7973   -2.9963    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -0.0030   -2.9951    0.0000 O   0  0
   -0.0133   -5.9950    0.0000 O   0  0
    2.5795   -7.5040    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 12  1  0
 18 19  2  0
 17 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  6
 24 28  1  1
 23 29  1  6
 22 30  1  6
 16 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 31  1  0
 11 38  1  0
  5 39  1  1
  4 40  1  1
  3 41  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23202

> <plate>
PLATE 008

> <well>
H5

> <supplier_cmpd_name>
Kaempferitrin

> <ctcr_id>
11769

> <supplier_cmpd_id>
T3386

> <smiles>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)c1ccc(O)cc1)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Kaempferitrin,Lespenefril,Lespedin,Lespenephryl,"Kaempferol 3,7-dirhamnoside","Kaempferol 3,7dirhamnoside",482-38-2,482382,lespenephril,"Kaempferol 3,7-bisrhamnoside","Kaempferol 3,7bisrhamnoside",UN
II-VPV01U3R59,UNIIVPV01U3R59,Kaempferol-dirhamnoside,Kaempferoldirhamnoside,"kaempferol-3,7-O-alpha-L-dirhamnoside","kaempferol3,7OalphaLdirhamnoside",CHEMBL251766,VPV01U3R59,CHEBI:,T3386}

> <pdid>
PD019285

> <targets>
{"cell cycle arrest",PFK}

> <classes>
{"Cell Cycle/Checkpoint",Metabolism}

> <pubchem_cids>
{5486199}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 45 49  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.2990    3.7500    0.0000 C   0  0  2  0  0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0  1  0  0  0
    0.0000    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    3.7500    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0  1  0  0  0
   -0.6590   -4.0805    0.0000 C   0  0  1  0  0  0
   -0.1818   -5.5036    0.0000 O   0  0
    1.2889   -5.8026    0.0000 C   0  0  1  0  0  0
    1.7680   -7.2241    0.0000 C   0  0  1  0  0  0
    3.2385   -7.5201    0.0000 C   0  0  2  0  0  0
    4.2301   -6.3946    0.0000 C   0  0  1  0  0  0
    3.7511   -4.9731    0.0000 C   0  0  2  0  0  0
    2.2806   -4.6771    0.0000 O   0  0
    4.7456   -3.8490    0.0000 C   0  0
    6.2157   -4.1471    0.0000 O   0  0
    5.7006   -6.6905    0.0000 O   0  0
    3.7174   -8.9416    0.0000 O   0  0
    0.7764   -8.3497    0.0000 O   0  0
   -2.1306   -3.7857    0.0000 C   0  0
   -3.1224   -4.9121    0.0000 C   0  0
   -4.5940   -4.6173    0.0000 C   0  0
   -5.5858   -5.7437    0.0000 C   0  0
   -7.0566   -5.4490    0.0000 C   0  0
   -5.2660   -6.6912    0.0000 C   0  0
   -1.1379   -2.6591    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.1651    0.2500    0.0000 C   0  0
    2.2090   -0.3353    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10  4  1  0
  6 11  1  0
  6 12  1  0
  5 13  1  0
 13 14  1  0
 14  2  1  0
 13 15  1  1
  4 16  1  6
  3 17  1  6
 17 18  1  0
 19 18  1  1
 19  1  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  6
 29 30  1  0
 26 31  1  1
 25 32  1  6
 24 33  1  1
 21 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 21 40  1  6
 20 41  1  6
 41 42  1  0
 42  1  1  0
 18 43  1  6
  2 44  1  6
  1 45  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23203

> <plate>
PLATE 008

> <well>
H6

> <supplier_cmpd_name>
Ginsenoside F1

> <ctcr_id>
11770

> <supplier_cmpd_id>
T3401

> <smiles>
[C@@]12([C@]3([C@@H]([C@@]4([C@H](C([C@@H](O)CC4)(C)C)[C@H](C3)O)C)C[C@H]([C@@H]1[C@@H]([C@@](O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(CCC=C(C)C)C)CC2)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS2}

> <broad_moa>
{"NFkB pathway inhibitor","nitric oxide synthase inhibitor"}

> <synonyms>
{"Ginsenoside F1",53963-43-2,53963432,"20(S)-ginsenoside F1","20(S)ginsenoside F1",CHEBI:77150,GINSENOSIDEF1,MFCD06410947,"(20S)-ginsenoside F1","(20S)ginsenoside F1",CHEMBL584011,HY-N0598,HYN0598,"Gi
nsenoside F1, >=98 (HPLC)",s9299,ZINC49722871,AKOS037514665,CCG-270314,CCG270314,CS-3842,CS3842,Y0087,C20780,963G432,T3401}

> <pdid>
PD063504

> <targets>
{CYP3A4}

> <classes>
{Metabolism}

> <pubchem_cids>
{9809542}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 O   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0  1  0  0  0
   -1.3092    5.2494    0.0000 C   0  0  1  0  0  0
   -2.6108    5.9949    0.0000 C   0  0  1  0  0  0
   -3.9073    5.2404    0.0000 C   0  0  1  0  0  0
   -3.9021    3.7404    0.0000 C   0  0  2  0  0  0
   -2.6005    2.9949    0.0000 O   0  0
   -5.2008    2.9882    0.0000 C   0  0
   -6.5013    3.7355    0.0000 O   0  0
   -5.2089    5.9859    0.0000 O   0  0
   -2.6160    7.4949    0.0000 O   0  0
   -0.0128    6.0039    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  3  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  6
 16 17  1  0
 13 18  1  1
 12 19  1  1
 11 20  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23204

> <plate>
PLATE 008

> <well>
H7

> <supplier_cmpd_name>
Helicid

> <ctcr_id>
11771

> <supplier_cmpd_id>
T3428

> <smiles>
c1cc(ccc1C=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Helicide,Helicid,80154-34-3,80154343,Hilicidum,"4-FORMYLPHENYL B-D-ALLOPYRANOSIDE","4FORMYLPHENYL BDALLOPYRANOSIDE",CHEMBL201358,4-(BETA-D-ALLOPYRANOSYLOXY)-BENZALDEHYDE,4(BETADALLOPYRANOSYLOXY)BENZA
LDEHYDE,"4-Formylphenyl beta-D-Allopyranoside","4Formylphenyl betaDAllopyranoside","Benzaldehyde, 4-(b-D-allopyranosyloxy)-","Benzaldehyde, 4(bDallopyranosyloxy)","Helicid,(S)",SCHEMBL17822698,HMS3885
A,T3428}

> <pdid>
PD087301

> <targets>
{PXR}

> <classes>
{Others}

> <pubchem_cids>
{12896796}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 N   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 N   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 14  1  0
 22 23  2  0
 23  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23205

> <plate>
PLATE 008

> <well>
H8

> <supplier_cmpd_name>
PS-1145

> <ctcr_id>
6184

> <supplier_cmpd_id>
T3094

> <smiles>
Clc1cc(NC(=O)c2cccnc2)c3[nH]c4cnccc4c3c1

> <pd_targets>
{IKBKB,PIM1,PIM3,KMT2A,MEN1,ALD,IKBKG,CHUK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,"Protein Kinase",Bromodomain,"Protein kinase regulatory subunit","Other protein kinase group","CAMK protein kinase group","Other protein kinase IKK family"
,"CAMK protein kinase PIM family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","PIM family","IKK family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Toll-like Receptor Cascades","FLT3 signaling in disease","Toll Like 
Receptor 4 (TLR4) Cascade","Signaling by FLT3 ITD and TKD mutants","MyD88-independent TLR4 cascade","STAT5 activation downstream of FLT3 ITD mutants","TRIF(TICAM1)-mediated TLR4 signaling","IKK comple
x recruitment mediated by RIP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PS-1145,PS1145,431898-65-6,431898656,"PS 1145","N-(6-chloro-9h-pyrido(3,4-b)indol-8-yl)-3-pyridinecarboxamide","N(6chloro9hpyrido(3,4b)indol8yl)3pyridinecarboxamide",UNII-12GL090NZZ,UNII12GL090NZZ,"N
-(6-chloro-9H-pyrido(3,4-b)indol-8-yl)nicotinamide","N(6chloro9Hpyrido(3,4b)indol8yl)nicotinamide",CHEMBL79004,12GL090NZZ,"431898-65-6 (free base)","431898656 (free base)",3-Pyridinecarboxamide,3Pyrid
inecarboxamide,N-(6-chloro,N(6chloro,T3094,"EMD 401489",401489}

> <pdid>
PD015727

> <targets>
{"IKK Inhibitor X",Apoptosis,IKK}

> <classes>
{Apoptosis,NF-ºB}

> <pubchem_cids>
{9949093}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   18.1999   -1.5000    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   16.9009   -0.7502    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8989   -0.7502    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
   19.4998    0.7500    0.0000 C   0  0
   20.7991    0.0004    0.0000 O   0  0
   19.4998    2.2500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23206

> <plate>
PLATE 008

> <well>
H9

> <supplier_cmpd_name>
ETC-1002

> <ctcr_id>
11772

> <supplier_cmpd_id>
T3625

> <smiles>
CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O

> <pd_targets>
{ACLY}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Fatty acyl-CoA biosynthesis"}

> <broad_targets>
{ACLY}

> <broad_moa>
{"AMPK inhibitor"}

> <synonyms>
{TC100,"TC 100","bempedoic acid",ETC-1002,ETC1002,"ETC 1002",738606-46-7,738606467,"738606 46 7","8-Hydroxy-2,2,14,14-tetramethylpentadecanedioic acid","8Hydroxy2,2,14,14tetramethylpentadecanedioic ac
id","8 Hydroxy 2,2,14,14 tetramethylpentadecanedioic acid",Nexletol,ESP-55016,ESP55016,"ESP 55016",Nilemdo,UNII-1EJ6Z6Q368,UNII1EJ6Z6Q368,"UNII 1EJ6Z6Q368",1EJ6Z6Q368,ETC-1002;ESP-55016,ETC1002;ESP550
16,"ETC 1002;ESP 55016",Bempedoate,"Bempedoic acid (USAN:INN)",bempedoic-,bempedoic,T3625}

> <pdid>
PD050470

> <targets>
{AMPK,LDL,ACL,"ATP Citrate Lyase"}

> <classes>
{Neuroscience,Epigenetics,Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{10472693}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 O   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4409    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9117   -8.2481    0.0000 C   0  0
    5.2095   -7.4959    0.0000 O   0  0
    3.9148   -9.7490    0.0000 O   0  0
    5.2157  -10.4975    0.0000 C   0  0
    5.2188  -11.9983    0.0000 C   0  0
    6.5196  -12.7469    0.0000 N   0  0
    6.5249  -14.2469    0.0000 C   0  0
    7.8265  -14.9924    0.0000 C   0  0
    9.1229  -14.2379    0.0000 O   0  0
    9.1177  -12.7379    0.0000 C   0  0
    7.8161  -11.9924    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  3  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23207

> <plate>
PLATE 008

> <well>
H10

> <supplier_cmpd_name>
Mycophenolate Mofetil

> <ctcr_id>
1425

> <supplier_cmpd_id>
T6293

> <smiles>
COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(=O)OCCN3CCOCC3

> <pd_targets>
{ABCB11,ABCC4,IMPDH1,IMPDH2,PTS,ALDH1A1,LMNA,HPGD}

> <pathway_gtopdb>
{Transporter,Enzyme,"Other nuclear protein","Primary active transporter",Oxidoreductase,"ATP-binding cassette","ABCB subfamily","ABCC subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","Eicosanoid turnover","ABCB subfamily","ABCC subfamily","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,Hemostasis,Disease,"Cell Cycle","Metabolism of lipids","Platelet activation","signaling and aggregation","Infectious disease","Metabolism of vitamins and cofactors","Biological oxidations"
,Mitotic,"Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","SARS-CoV Infections","Metabolism of cofactors","Phase I - Functionalization of compounds","M Phase","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Bile acid and bile salt metabolism","Platelet degranulation","Potential therapeutics for SARS","Tetrahydrobiopterin (BH4) synthesis",recycling,"salvage and r
egulation","Ethanol oxidation","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Synthesis of bile acids and bile salts","Mitotic Anaphase","Biosynthesis of D-series resolvins","Syn
thesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{IMPDH1,IMPDH2}

> <broad_moa>
{"dehydrogenase inhibitor","inositol monophosphatase inhibitor"}

> <synonyms>
{C23H31NO7,NCGC00159459-02,NCGC0015945902,ACMC-20msyz,ACMC20msyz,CHEMBL3210645,HMS3654P16,BCP12786,BCP27678,ANW-53823,ANW53823,AKOS030228217,"Mycophenolate Mofetil-d4 (deuterated)","Mycophenolate Mofe
tild4 (deuterated)",MCULE-4341497570,MCULE4341497570,AK-98658,AK98658,H944,DB-062658,DB062658,FT-0631127,FT0631127,FT-0652331,FT0652331,FT-0672560,FT0672560,Q27165305,CellCept;RS-61443;R,CellCept;RS61
443;R,T6293,T0245,S1501,"Mycophenolate Mofetil","Mycophenolate mofetil"}

> <pdid>
PD000743

> <targets>
{Dehydrogenase}

> <classes>
{Metabolism}

> <pubchem_cids>
{4271}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 O   0  0
    3.8787   -9.7587    0.0000 C   0  0
    2.5784  -10.5065    0.0000 O   0  0
    5.1769  -10.5118    0.0000 O   0  0
    5.1748  -12.0126    0.0000 C   0  0
    6.4731  -12.7656    0.0000 C   0  0
    6.4732  -14.2657    0.0000 C   0  0
    7.7722  -15.0157    0.0000 C   0  0
    9.0713  -14.2657    0.0000 C   0  0
    9.0712  -12.7657    0.0000 C   0  0
    7.7722  -12.0157    0.0000 C   0  0
   10.3703  -12.0156    0.0000 Cl  0  0
    7.7722  -16.5157    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 13  1  0
  3 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 27 32  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23208

> <plate>
PLATE 008

> <well>
H11

> <supplier_cmpd_name>
PF-8380

> <ctcr_id>
11773

> <supplier_cmpd_id>
T3631

> <smiles>
C1CN(CCN1CCC(=O)c1cc2c(cc1)[nH]c(=O)o2)C(=O)OCc1cc(cc(c1)Cl)Cl

> <pd_targets>
{ENPP2,GSC2,KCNH2}

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

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

> <pathway_reactome>
{Metabolism,"Muscle contraction","Metabolism of vitamins and cofactors","Cardiac conduction","Metabolism of water-soluble vitamins and cofactors","Phase 3 - rapid repolarisation","Vitamin B5 (pantothe
nate) metabolism"}

> <broad_targets>
{ENPP2}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{F838,PF-8380,PF8380,1144035-53-9,1144035539,"PF 8380",UNII-T582DIM5A4,UNIIT582DIM5A4,T582DIM5A4,CHEMBL3186509,6ZO,"Atx Inhibitor III",MLS006010144,C22H21Cl2N3O5,GTPL9142,SCHEMBL3054811,DTXSID50649524
,EX-A137,EXA137,HMS3740G07,BCP06651,BDBM50187693,MFCD20527274,s8218,ZINC59263715,AKOS0,T3631}

> <pdid>
PD012872

> <targets>
{Autotaxin,Phosphodiesterase (PDE)}

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

> <pubchem_cids>
{25265312}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1882   -2.6402    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047    0.0031    0.0000 C   0  0
   -5.8532    1.3039    0.0000 C   0  0
   -7.3533    1.3092    0.0000 C   0  0
   -8.0988    2.6109    0.0000 N   0  0
   -7.3442    3.9073    0.0000 C   0  0
   -5.8443    3.9021    0.0000 C   0  0
   -5.0988    2.6004    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17  4  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23209

> <plate>
PLATE 009

> <well>
A2

> <supplier_cmpd_name>
PRT 4165

> <ctcr_id>
11609

> <supplier_cmpd_id>
T3110

> <smiles>
c1ccc2c(c1)C(=O)C(=Cc1cnccc1)C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PRC1}

> <broad_moa>
{"polycomb repressive complex inhibitor"}

> <synonyms>
{PRT4165,31083-55-3,31083553,"PRT 4165",PRT-4165,"1,3-Indandione, 2-(3-pyridylmethylene)-","1,3Indandione, 2(3pyridylmethylene)",UNII-J625FJL5DX,UNIIJ625FJL5DX,"2-(3-Pyridinylmethylene)-1H-Indene-1,3(
2H)-dione","2(3Pyridinylmethylene)1HIndene1,3(2H)dione","2-(pyridin-3-ylmethylidene)indene-1,3-dione","2(pyridin3ylmethylidene)indene1,3dione",NSC600157,"NSC 600157",J625FJL5DX,C15H9NO2,1H-Ind,1HInd,T
3110}

> <pdid>
PD016501

> <targets>
{BMI-1,Ring1A}

> <classes>
{Others}

> <pubchem_cids>
{207893}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   -0.0155   -7.4981    0.0000 C   0  0
   -0.0125   -5.9981    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    5.1954   -3.0153    0.0000 N   0  3
    6.4908   -3.7717    0.0000 O   0  0
    5.2033   -1.5153    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
M  CHG  2   9   1  11  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23210

> <plate>
PLATE 009

> <well>
A3

> <supplier_cmpd_name>
KRIBB11

> <ctcr_id>
11610

> <supplier_cmpd_id>
T3652

> <smiles>
CNc1nc(c(cc1)[N+](=O)[O-])Nc1cc2c(cc1)[nH]nc2

> <pd_targets>
{HSF1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to heat stress","HSF1-dependent transactivation","Attenuation phase"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KRIBB11,342639-96-7,342639967,"N2-(1H-indazol-5-yl)-N6-methyl-3-nitropyridine-2,6-diamine","N2(1Hindazol5yl)N6methyl3nitropyridine2,6diamine",CHEMBL3609826,"N2-(1H-indazole-5-yl)-N6-methyl-3-nitropyr
idine-2,6-diamine","N2(1Hindazole5yl)N6methyl3nitropyridine2,6diamine","2-N-(1H-indazol-5-yl)-6-N-methyl-3-nitropyridine-2,6-diamine","2N(1Hindazol5yl)6Nmethyl3nitropyridine2,6diamine","KRIBB-11;KRIBB
 11","KRIBB11;KRIBB 11",SCHEMBL,T3652}

> <pdid>
PD069658

> <targets>
{HSF1}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{69894253}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    5.1020   -6.1216    0.0000 C   0  0
    3.8914   -5.2577    0.0000 N   0  0
    2.6749   -6.1134    0.0000 C   0  0
    3.1336   -7.5415    0.0000 C   0  0
    4.6336   -7.5466    0.0000 C   0  0
    3.8935   -3.7569    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2956   -3.7547    0.0000 N   0  0
    1.2952   -5.2556    0.0000 C   0  0
    2.1612   -5.7555    0.0000 O   0  0
   -0.0043   -6.0064    0.0000 C   0  0
   -0.0047   -7.5072    0.0000 C   0  0
   -1.3042   -8.2581    0.0000 C   0  0
   -1.3047   -9.7589    0.0000 C   0  0
   -2.6042  -10.5098    0.0000 C   0  0
   -2.6046  -12.0106    0.0000 C   0  0
   -3.9034  -12.7610    0.0000 C   0  0
    2.5973   -1.5030    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 18 29  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23211

> <plate>
PLATE 009

> <well>
A4

> <supplier_cmpd_name>
Eliglustat

> <ctcr_id>
11241

> <supplier_cmpd_id>
T3663

> <smiles>
C1N(CCC1)C[C@@H](NC(=O)CCCCCCC)[C@@H](c1cc2OCCOc2cc1)O

> <pd_targets>
{UGCG}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Ceramide turnover","Ceramide glucosyltransferase"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Sphingolipid metabolism","Glycosphingolipid metabolism"}

> <broad_targets>
{UGCG}

> <broad_moa>
{"glucosylceramidase inhibitor"}

> <synonyms>
{ELIGLUSTAT,491833-29-5,491833295,"Genz 99067",Genz-99067,Genz99067,GENZ-112638,GENZ112638,UNII-DR40J4WA67,UNIIDR40J4WA67,"Eliglustat free base",DR40J4WA67,CHEBI:82752,"491833-29-5 (free base)","49183
3295 (free base)",MFCD19443735,"Eliglustat (USAN:INN)","Eliglustat (USAN/INN)",Eliglustat(Genz-99067),Eliglustat(Genz99067),Eliglustat;,T4049,T3663,"Genz-123346 free base",Eliglustat}

> <pdid>
PD009396

> <targets>
{"glucosylceramide synthase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{23652731}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 21  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 O   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 N   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -11.6994    3.7341    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
   -9.0964   -0.7636    0.0000 N   0  0
   -3.8964   -0.7545    0.0000 O   0  0
    6.2990    1.1171    0.0000 Cl  0  0
    3.7990    1.1171    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  1  0
  8 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23212

> <plate>
PLATE 009

> <well>
A5

> <supplier_cmpd_name>
BGP-15

> <ctcr_id>
11612

> <supplier_cmpd_id>
T3649

> <smiles>
C1CCN(CC1)CC(CON=C(c1cnccc1)N)O.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GP1,BGP-15,BGP15,"BGP-15 HCl","BGP15 HCl","66611-37-8 (HCl)","66611378 (HCl)","BGP 15",ANW-73474,ANW73474,AK-59717,AK59717,T3649}

> <pdid>
PD045018

> <targets>
{PARP}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{70701185}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 14  0  0  1  0            999 V2000
   14.1999    0.3750    0.0000 Na  0  3
    2.6000   -1.5000    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3011   -0.7502    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   10.3999   -1.5000    0.0000 O   0  5
   11.6992    0.7496    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  CHG  2   1   1  15  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23213

> <plate>
PLATE 009

> <well>
A6

> <supplier_cmpd_name>
D-Pantothenic acid sodium salt

> <ctcr_id>
263

> <supplier_cmpd_id>
T3602

> <smiles>
[Na+].CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SODIUM PANTOTHENATE",867-81-2,867812,"Sodium D-pantothenate","Sodium Dpantothenate","D-Pantothenic acid sodium","DPantothenic acid sodium","Sodium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propano
ate","Sodium (R)3(2,4dihydroxy3,3dimethylbutanamido)propanoate","D-Pantothenic Acid Sodium Salt","DPantothenic Acid Sodium Salt",UNII-OES0R93F0C,UNIIOES0R93F0C,"D-Pantothenic acid (sodium)","DPantothe
nic acid (sodium)",T3551,T3602,1505715,"Calcium pantothenate","D-Pantothenic acid sodium salt","PANTOTHENIC ACID(d) Na salt"}

> <pdid>

> <targets>
{}

> <classes>
{"vitamin B5"}

> <pubchem_cids>
{23679004}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    1.2951   -5.2547    0.0000 C   0  0
    1.2956   -3.7547    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0  2  0  0  0
    3.8856   -8.2573    0.0000 C   0  0
    2.5766  -10.5007    0.0000 C   0  0  2  0  0  0
    1.2805   -9.7439    0.0000 C   0  0
   -0.0238  -10.4849    0.0000 C   0  0
   -1.3176   -9.7260    0.0000 C   0  0
   -1.3073   -8.2260    0.0000 C   0  0
   -0.0032   -7.4850    0.0000 C   0  0
    1.2907   -8.2439    0.0000 C   0  0
   -2.6218  -10.4670    0.0000 Cl  0  0
    2.5719  -12.0015    0.0000 O   0  0
    3.8688  -12.7568    0.0000 C   0  0
    3.8641  -14.2576    0.0000 C   0  0
    5.1610  -15.0129    0.0000 N   0  0
    5.1563  -16.5137    0.0000 C   0  0
    3.8547  -17.2593    0.0000 O   0  0
    6.4532  -17.2690    0.0000 O   0  0
    6.4485  -18.7690    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 21 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23214

> <plate>
PLATE 009

> <well>
A7

> <supplier_cmpd_name>
VTP-27999

> <ctcr_id>
11774

> <supplier_cmpd_id>
T3064

> <smiles>
CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N1CCC[C@H](C1)[C@H](c1cc(ccc1)Cl)OCCNC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{REN}

> <broad_moa>
{"renin inhibitor"}

> <synonyms>
{TP2799,VTP-27999,VTP27999,942142-51-0,942142510,UNII-254XY8NV84,UNII254XY8NV84,CHEMBL1276678,254XY8NV84,"VTP 27999",methoxy)ethyl)carbamate,SCHEMBL1160991,DTXSID70583133,BCP10700,EX-A1756,EXA1756,ANW
-64909,ANW64909,BDBM50382334,MFCD20278231,ZINC35328520,AKOS016005345,DB12416,QC-4593,QC4593,NCGC003788,T3064}

> <pdid>
PD056412

> <targets>
{Renin}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{16126898}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 17  0  0  1  0            999 V2000
    0.9482   -0.6335    0.0000 C   0  0
    0.0353   -1.7131    0.0000 C   0  0
    0.8687   -2.8770    0.0000 C   0  0
    2.0950   -1.8900    0.0000 C   0  0
    1.7839   -0.4226    0.0000 O   0  0
    3.5362   -2.2733    0.0000 C   0  0  2  0  0  0
    4.6854   -1.1925    0.0000 C   0  0
    4.7421    0.4039    0.0000 C   0  0
    6.0917    1.0585    0.0000 O   0  0
    3.4955    1.3169    0.0000 C   0  0  2  0  0  0
    2.2598    0.5847    0.0000 C   0  0
    0.7759    0.7608    0.0000 C   0  0
    3.5685    2.8151    0.0000 C   0  0
    3.8777   -3.7348    0.0000 C   0  0
    2.7837   -4.7610    0.0000 C   0  0
    5.3133   -4.1696    0.0000 C   0  0
   -1.4634   -1.6527    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
 10 13  1  6
  6 14  1  6
 14 15  1  0
 14 16  1  0
  2 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23215

> <plate>
PLATE 009

> <well>
A8

> <supplier_cmpd_name>
Curdione

> <ctcr_id>
11775

> <supplier_cmpd_id>
T3411

> <smiles>
C\1=C(/CC(=O)[C@H](CC(=O)[C@H](CC1)C)C(C)C)\C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Curdione,Neocurdione,13657-68-6,13657686,"Germacr-1(10)-ene-5,8-dione","Germacr1(10)ene5,8dione",HY-N4243,HYN4243,AKOS030573581,ZINC100037270,CS-0032518,CS0032518,X1116,657C686,Q-100139,Q100139,"(3R,
6E,10S)-6,10-Dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione","(3R,6E,10S)6,10Dimethyl3propan2ylcyclodec6ene1,4dione",T3411}

> <pdid>
PD063875

> <targets>
{CYP3A4}

> <classes>
{Metabolism}

> <pubchem_cids>
{10466651}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -1.1900   -1.3200    0.0000 C   0  0  1  0  0  0
    0.0000   -2.1700    0.0000 C   0  0
    1.1200   -1.3200    0.0000 C   0  0
    0.6800    0.0400    0.0000 C   0  0  2  0  0  0
   -0.7500    0.0400    0.0000 C   0  0  2  0  0  0
   -1.9900   -0.6700    0.0000 C   0  0
   -1.9900    0.7600    0.0000 C   0  0
   -3.2934    1.5055    0.0000 C   0  0
   -4.5899    0.7511    0.0000 C   0  0
   -3.2990    3.0055    0.0000 C   0  0
   -0.7500    1.4800    0.0000 C   0  0  2  0  0  0
   -1.7800    2.5000    0.0000 O   0  0
    0.6800    1.4800    0.0000 C   0  0
    1.9300    0.7600    0.0000 C   0  0
    3.4300    0.7600    0.0000 C   0  0
   -0.4900    0.5144    0.0000 O   0  0
   -2.6144   -1.7902    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  1  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12  5  1  0
 11 13  1  0
 13 14  2  3
 14  4  1  0
 14 15  1  0
 11 16  1  1
  1 17  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23216

> <plate>
PLATE 009

> <well>
A9

> <supplier_cmpd_name>
Curcumenol

> <ctcr_id>
11776

> <supplier_cmpd_id>
T3669

> <smiles>
[C@@H]1(CC[C@@H]2[C@@]31CC(=C(C)C)[C@](O3)(C=C2C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Curcumenol,19431-84-6,19431846,(+)-Curcumenol,(+)Curcumenol,"BRN 3094585","5-beta-Guiaia-7(11),9-dien-8-alpha-ol, 5,8-epoxy-","5betaGuiaia7(11),9dien8alphaol, 5,8epoxy",DTXSID0058011,HMS3885G10,HY-N2
259,HYN2259,ZINC1648536,8078AH,s3874,AKOS030529143,CCG-266822,CCG266822,CS-0019588,CS0019588,431C846,Q-100237,Q100237,T3669}

> <pdid>
PD056700

> <targets>
{CYP450,Cytochrome P450}

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

> <pubchem_cids>
{167812}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17  7  1  0
 14 18  1  0
 12 19  1  0
  8 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23217

> <plate>
PLATE 009

> <well>
A10

> <supplier_cmpd_name>
Galangin

> <ctcr_id>
11489

> <supplier_cmpd_id>
T3668

> <smiles>
c1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)O

> <pd_targets>
{TIM23,CA4,CA7,BCHE,ACHE,CYP1A1,CYP2D6,ABCB1,LCK,XDH,DPP3,KMT2A,MEN1,ADORA1,CYP1B1,CYP1A2,MAPT,ABCB1A,FABG,CYP2C19,TIM10,TRPC5,CA12,MAOB,ADORA3,ADORA2A,CYP3A4,MAOA,ATP2A1,AURKB,CYP2C9,ADORA2B,CYP19A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Transporter,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Ion channel",Lyase,Hydrolase,"Cytochrome P450","Primary active transporter",Kinase,Oxid
oreductase,Protease,Reader,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450 family 1","Cytochrome P450 family 2","ATP-binding cassette","Protein Kinase","Metallo prot
ease",Bromodomain,"Small molecule receptor (family A GPCR)","Transient receptor potential channel","Cytochrome P450 family 3","P-type ATPase","Cytochrome P450 family 19","Cytochrome P450 family 1A","C
ytochrome P450 family 2D","ABCB subfamily","TK protein kinase group","Metallo protease MAE clan","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 1B","Cytochrome P450 family 2C","Cyt
ochrome P450 family 3A","Calcium ATPase","Other protein kinase group","Cytochrome P450 family 19A","Cytochrome P450 1A1","Cytochrome P450 2D6","Tyrosine protein kinase Src family","Metallo protease M4
9 family","Adenosine receptor","Cytochrome P450 1B1","Cytochrome P450 2C19","Cytochrome P450 3A4","Other protein kinase AUR family","Cytochrome P450 2C9","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Ion channels","Carbonic anhydrases","Acetylcholine turnover","Cytochrome P450","ATP-binding cassette transporter family","Catalytic receptors","1.-.-.- Oxidoreductases
","Peptidases and proteinases","G protein-coupled receptors","Voltage-gated ion channels","Catecholamine turnover","P-type ATPases","CYP1 family","CYP2 family: drug metabolising subset","ABCB subfamil
y","Receptor kinases","MA: Metallo (M) Peptidases","Adenosine receptors","Transient Receptor Potential channels","CYP3 family","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases",CYP11,CYP17,CYP19,"CYP20 an
d CYP21 families","TK: Tyrosine kinase","M49: Dipeptidyl-peptidase III","Other protein kinases","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","Src family"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,Disease,"Signal Transduction","Neuronal System","Developmental Biology",Hemostasis,"Cell Cycle","O2/CO2 exchange in erythrocytes","Reversible hydration of ca
rbon dioxide","Metabolism of lipids","Biological oxidations","Abacavir transport and metabolism","Infectious disease","Metabolism of nucleotides","Signaling by GPCR","Transmission across Chemical Syna
pses","Nervous system development","Platelet homeostasis",Mitotic,"Erythrocytes take up carbon dioxide and release oxygen","Phospholipid metabolism","Phase I - Functionalization of compounds","Abacavi
r transmembrane transport","HIV Infection","Nucleobase catabolism","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","Leishmania infection","Biosy
nthesis of specialized proresolving mediators (SPMs)","Platelet calcium homeostasis","M Phase","Glycerophospholipid biosynthesis","Cytochrome P450 - arranged by substrate type","Host Interactions of H
IV factors","Purine catabolism","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic events","Netrin-1 signaling","Amine Oxidase reactions","Leishmania parasite growth
 and survival","Biosynthesis of DHA-derived SPMs","Reduction of cytosolic Ca++ levels","Mitotic Metaphase and Anaphase","Synthesis of PC",Xenobiotics,"The role of Nef in HIV-1 replication and disease 
pathogenesis","Nucleotide-like (purinergic) receptors","Endogenous sterols","Post NMDA receptor activation events","Role of second messengers in netrin-1 signaling","Biogenic amines are oxidatively de
aminated to aldehydes by MAOA and MAOB","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Mitotic Anaphase","CYP2E1 reactions","Nef-mediates down modulat
ion of cell surface receptors by recruiting them to clathrin adapters","Adenosine P1 receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMD
ARs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Separation of Sister Chromatids","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Galangin,548-83-4,548834,Norizalpinin,"3,5,7-Trihydroxyflavone","3,5,7Trihydroxyflavone","3,5,7-Trihydroxy-2-phenyl-4H-chromen-4-one","3,5,7Trihydroxy2phenyl4Hchromen4one","3,5,7-triOH-Flavone","3,5,
7triOHFlavone","3,5,7-Trihydroxy-2-phenyl-4-benzopyrone","3,5,7Trihydroxy2phenyl4benzopyrone","4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-phenyl-","4H1Benzopyran4one, 3,5,7trihydroxy2phenyl",3,5,7-trih
ydroxy-2-phenylch,7trihydroxy2phenylch,T3668}

> <pdid>
PD001197

> <targets>
{ERK,NF-¦ÊB}

> <classes>
{MAPK,NF-¦ªb}

> <pubchem_cids>
{5281616}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 14  0  0  0  0            999 V2000
    5.6807  -12.2821    0.0000 C   0  0
    4.8015  -11.0667    0.0000 C   0  0
    5.4139   -9.6965    0.0000 C   0  0
    4.5343   -8.4805    0.0000 C   0  0
    3.6547   -7.2645    0.0000 C   0  0
    2.7750   -6.0485    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23218

> <plate>
PLATE 009

> <well>
A11

> <supplier_cmpd_name>
Atractylodin

> <ctcr_id>
11777

> <supplier_cmpd_id>
T3666

> <smiles>
C/C=C/C#CC#C/C=C/c1ccco1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Atractylodin,55290-63-6,55290636,"2-((1E,7E)-nona-1,7-dien-3,5-diynyl)furan","2((1E,7E)nona1,7dien3,5diynyl)furan",Atractydin,"2-((1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl)furan-1-yl)furan","2((1E,7E)Nona1
,7dien3,5diyn1yl)furan1yl)furan","(E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan","(E,E)2(1,7Nonadiene3,5diynyl)furan",CHEBI:80795,DTXSID901019940,BCP28324,HY-N0238,HYN0238,ZINC2572532,MFCD0,T3666}

> <pdid>
PD056696

> <targets>
{lipase,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{5321047}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 55 62  0  0  1  0            999 V2000
   -0.0620    2.1425    0.0000 N   0  0
   -1.3568    2.9014    0.0000 S   0  0
   -2.6605    2.1595    0.0000 O   0  0
   -1.3664    1.4014    0.0000 O   0  0
   -1.3480    4.4022    0.0000 C   0  0
   -0.5909    5.6052    0.0000 C   0  0
   -2.0908    5.6141    0.0000 C   0  0
   -0.0709    0.6417    0.0000 C   0  0
   -1.3746   -0.1002    0.0000 O   0  0
    1.2091   -0.1065    0.0000 C   0  0  2  0  0  0
    2.3338   -1.0695    0.0000 C   0  0  1  0  0  0
    0.8386   -1.4995    0.0000 C   0  0
    2.4634   -2.5317    0.0000 C   0  0
    3.8640   -3.0459    0.0000 C   0  0
    4.9892   -2.0184    0.0000 C   0  0
    6.4362   -2.3949    0.0000 C   0  0
    7.5710   -1.3794    0.0000 C   0  0
    7.4730    0.1480    0.0000 C   0  0
    6.2088    0.9831    0.0000 C   0  0
    6.3341    2.5089    0.0000 C   0  0  2  0  0  0
    7.6985    3.1343    0.0000 N   0  0
    8.9229    2.2664    0.0000 C   0  0
    8.7830    0.7729    0.0000 O   0  0
   10.2872    2.8918    0.0000 C   0  0
   11.5122    2.0261    0.0000 C   0  0
   12.8744    2.6540    0.0000 N   0  0
   13.0117    4.1477    0.0000 C   0  0
   11.7868    5.0135    0.0000 C   0  0
   10.4246    4.3856    0.0000 N   0  0
   14.3740    4.7756    0.0000 C   0  0
    5.1082    3.4029    0.0000 C   0  0
    5.2484    4.8963    0.0000 O   0  0
    3.7664    2.7664    0.0000 N   0  0
    2.4705    3.5524    0.0000 C   0  0  2  0  0  0
    1.4304    2.5054    0.0000 C   0  0
   -0.0403    2.8003    0.0000 O   0  0
    1.9843    1.1435    0.0000 N   0  0
    2.8276    5.0166    0.0000 C   0  0
    4.3223    5.1418    0.0000 C   0  0  1  0  0  0
    5.0960    6.4248    0.0000 O   0  0
    4.3714    7.7391    0.0000 C   0  0
    2.8716    7.7656    0.0000 N   0  0
    2.1446    9.0777    0.0000 C   0  0
    2.9175   10.3633    0.0000 C   0  0
    2.1905   11.6754    0.0000 C   0  0
    0.6908   11.7019    0.0000 C   0  0
   -0.0821   10.4163    0.0000 C   0  0
    0.6449    9.1042    0.0000 C   0  0
    4.4172   10.3368    0.0000 C   0  0
    5.1442    9.0247    0.0000 C   0  0
    6.6439    8.9982    0.0000 C   0  0
    7.4168   10.2838    0.0000 C   0  0
    6.6898   11.5959    0.0000 C   0  0
    5.1901   11.6224    0.0000 C   0  0
    4.9033    3.7589    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  5  1  0
  1  8  1  0
  8  9  2  0
 10  8  1  6
 10 11  1  0
 11 12  1  1
 12 10  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 20 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 10  1  0
 34 38  1  6
 38 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 44 49  1  0
 49 50  2  0
 50 41  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
 39 55  1  0
 55 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23219

> <plate>
PLATE 009

> <well>
B2

> <supplier_cmpd_name>
Paritaprevir

> <ctcr_id>
11243

> <supplier_cmpd_id>
T3226

> <smiles>
N(S(=O)(=O)C1CC1)C(=O)[C@]12[C@@H](C1)/C=C\CCCCC[C@H](NC(=O)c1cnc(cn1)C)C(=O)N1[C@H](C(=O)N2)C[C@@H](Oc2nc3c(cccc3)c3c2cccc3)C1

> <pd_targets>
{NS3,NS4A,NS3/4A}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S29 family","Serine protease S29 regulatory subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{Paritaprevir,Veruprevir,ABT-450,ABT450,1216941-48-8,1216941488,UNII-OU2YM37K86,UNIIOU2YM37K86,OU2YM37K86,Paritaprevir(ABT-450),Paritaprevir(ABT450),"Veruprevir anhydrous","ABT 450","Veruprevir (INN)"
,"Paritaprevir (USAN:INN)",1221573-85-8,1221573858,"veruprevir (deprecated INN)",SCHEMBL3069964,CHEMB,T3226}

> <pdid>
PD007169

> <targets>
{"HCV NS3/4A"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{45110509}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 O   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  3
   -6.4772   -3.7666    0.0000 O   0  5
   -3.8794   -3.7535    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 10  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23220

> <plate>
PLATE 009

> <well>
B3

> <supplier_cmpd_name>
Tolcapone

> <ctcr_id>
6409

> <supplier_cmpd_id>
T6708

> <smiles>
Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O

> <pd_targets>
{COMT,ABCB11,LSS,TTR,GPR35,ABCC4,KLF10,ABCC3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Secreted protein","Membrane receptor","Unclassified protein",Transferase,"Primary active transporter",Isomerase,"Family A G protein-coupled receptor","ATP-binding cassette","Small
 molecule receptor (family A GPCR)","ABCB subfamily","Carboxylic acid receptor","ABCC subfamily","Kynurenic acid receptor"}

> <pathway_chembl>
{Enzymes,Transporters,"Other protein targets",Receptors,"Catecholamine turnover","ATP-binding cassette transporter family","Lanosterol biosynthesis pathway",Transthyretin,"G protein-coupled receptors"
,"ABCB subfamily","Orphan and other 7TM receptors","ABCC subfamily","Class A Orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction",Hemostasis,"Transmission across Chemical Synapses","Metabolism of lipids","Signaling by GPCR","Platelet activation","signaling and aggregation","Neu
rotransmitter clearance","Metabolism of steroids","GPCR downstream signalling","GPCR ligand binding","Response to elevated platelet cytosolic Ca2+","Dopamine clearance from the synaptic cleft","Bile a
cid and bile salt metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","Enzymatic degra
dation of dopamine by COMT","Synthesis of bile acids and bile salts","Activation of gene expression by SREBF (SREBP)","Visual phototransduction","Recycling of bile acids and salts","Synthesis of bile 
acids and bile salts via 7alpha-hydroxycholesterol","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{COMT}

> <broad_moa>
{"catechol O methyltransferase inhibitor"}

> <synonyms>
{Tolcapone,134308-13-7,134308137,Tasmar,"Ro 40-7592","Ro 407592","(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone","(3,4Dihydroxy5nitrophenyl)(4methylphenyl)methanone","3,4-Dihydroxy-4'-methyl-
5-nitrobenzophenone","3,4Dihydroxy4'methyl5nitrobenzophenone","(3,4-dihydroxy-5-nitrophenyl)(p-tolyl)methanone","(3,4dihydroxy5nitrophenyl)(ptolyl)methanone",Ro-40-7592,Ro407592,(3,4-dihydroxy-5-nitro
phenyl)-(4-methy,4dihydroxy5nitrophenyl)(4methy,T6708,S4021}

> <pdid>
PD010101

> <targets>
{Transferase}

> <classes>
{Metabolism}

> <pubchem_cids>
{4659569}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
   -1.2149    3.8587    0.0000 O   0  0
   -0.7536    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1300    6.3336    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
    1.2121    3.8625    0.0000 C   0  0  1  0  0  0
    2.6367    3.3928    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  5  1  0
 12 13  1  1
  4 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23221

> <plate>
PLATE 009

> <well>
B4

> <supplier_cmpd_name>
Clevudine

> <ctcr_id>
7537

> <supplier_cmpd_id>
T6446

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

> <pd_targets>
{P,TK1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

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

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

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

> <pdid>
PD012672

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{73115}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    8.9990   -3.3752    0.0000 Cl  0  0
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    3.9051   -5.2503    0.0000 C   0  0
    2.6061   -7.5003    0.0000 C   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
   -1.2911   -5.2504    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23222

> <plate>
PLATE 009

> <well>
B5

> <supplier_cmpd_name>
Levobupivacaine HCl

> <ctcr_id>
11188

> <supplier_cmpd_id>
T6566

> <smiles>
Cl.CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C

> <pd_targets>
{KCNH2,IMPA1,CYP3A4,CYP2D6,CYP1A2,TSHR,SCN4A,SCN10A,KCND3,KCNA5,SCN1A,SCN2A,SCN3A,SCN5A,KCNK9,KCNK3,PTGER1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Potassium channels","Cytochrome P450 family 3","Cytochrome P450
 family 2","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Voltage-gated potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytoc
hrome P450 family 1A","Glycohormone receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Small molecule receptor (family A GPCR)","Two-pore domain potassium channel","Lipid-lik
e ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Inositol phosphate turnover","Cytochrome P450","G protein-coupled receptors","Potassium channels","Inositol monophosphatase","CYP3 famil
y","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","Voltage-gated sodium channels","Voltage-gated potassium channels","Prostanoid receptors","Two P domain potass
ium channels"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,Disease,"Developmental Biology","Cardiac conduction","Inositol phosphate metabolism","Metabolism of lipids","Biological oxidations","Infectious disease","Nervous syste
m development","Phase 3 - rapid repolarisation","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","L
eishmania infection","Axon guidance","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","L1CAM interactions","Biosynthesis of m
aresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Aromatic amines 
can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Neuronal System","Signal Transduction","Potassium Channels","Signaling by GPCR","Phase 1 - 
inactivation of fast Na+ channels","Voltage gated Potassium channels","Tandem pore domain potassium channels","GPCR ligand binding","TWIK-releated acid-sensitive K+ channel (TASK)","Class A/1 (Rhodops
in-like receptors)","Eicosanoid ligand-binding receptors","Prostanoid ligand receptors"}

> <broad_targets>
{KCNA5,SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{EVOBUPIVACAIN,"Levobupivacaine HCl","Levobupivacaine hydrochloride",27262-48-2,27262482,Chirocaine,UNII-J998RDZ51I,UNIIJ998RDZ51I,"(S)-1-Butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochlo
ride","(S)1ButylN(2,6dimethylphenyl)piperidine2carboxamide hydrochloride","Levobupivacaine (hydrochloride)","(S)-(-)-Bupivacaine hydrochloride","(S)()Bupivacaine hydrochloride",(}

> <pdid>
PD009597

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{117965}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 40  0  0  1  0            999 V2000
   -8.8666   -1.3183    0.0000 C   0  0
   -7.5595   -0.5825    0.0000 N   0  0
   -7.5437    0.9174    0.0000 C   0  0
   -6.2675   -1.3462    0.0000 C   0  0
   -4.9600   -0.6100    0.0000 C   0  0  2  0  0  0
   -3.6300   -1.3900    0.0000 C   0  0
   -2.2900   -0.6200    0.0000 C   0  0
   -0.9500   -1.3900    0.0000 N   0  0
    0.2800   -0.4900    0.0000 C   0  0
    1.5200   -1.4000    0.0000 C   0  0
    1.0400   -2.8600    0.0000 C   0  0
    1.8200   -4.2000    0.0000 C   0  0
    1.0400   -5.5400    0.0000 C   0  0
   -0.4900   -5.5300    0.0000 C   0  0
   -1.2500   -4.1900    0.0000 C   0  0
   -0.4800   -2.8600    0.0000 C   0  0
    2.8600   -0.6200    0.0000 C   0  0
    2.8600    0.9100    0.0000 C   0  0
    4.3300    1.3900    0.0000 C   0  0
    4.7956    2.8159    0.0000 O   0  0
    5.2300    0.1400    0.0000 N   0  0
    4.3300   -1.0900    0.0000 C   0  0
    4.7945   -2.5163    0.0000 O   0  0
    1.5200    1.6700    0.0000 C   0  0
    0.2800    0.7700    0.0000 C   0  0
   -0.9500    1.6700    0.0000 N   0  0
   -2.2700    0.9100    0.0000 C   0  0
   -3.6200    1.6800    0.0000 C   0  0
   -4.9500    0.9200    0.0000 O   0  0
   -0.4800    3.1200    0.0000 C   0  0
   -1.2400    4.4600    0.0000 C   0  0
   -0.4700    5.8000    0.0000 C   0  0
    1.0500    5.8000    0.0000 C   0  0
    1.8200    4.4600    0.0000 C   0  0
    1.0500    3.1200    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 16 11  1  0
 10 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  5  1  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 24  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23223

> <plate>
PLATE 009

> <well>
B6

> <supplier_cmpd_name>
Ruboxistaurin hydrochloride

> <ctcr_id>
1665

> <supplier_cmpd_id>
T3689

> <smiles>
CN(C)C[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56

> <pd_targets>
{CAMK2A,CAMK2B,CAMK2D,CAMK2G,PRKCA,PRKCH,PRKCB,PRKCD,PRKCE,PRKCG,PRKCQ,PRKCZ,PRKACA,JAK3,PKN2,PRKG2,MAP3K3,CAMKK2,PIM1,RPS6KA5,CLK4,FLT3,NUAK1,RPS6KA2,RIOK1,MYLK,LATS2,CHEK1,CHEK2,CILK1,TAOK3,TAOK1,HI
PK1,LRRK2,STK10,KIT,RPS6KA3,PIP5K1A,DYRK1A,MAPK15,SLK,FGFR1,DAPK3,BMP2K,PDPK1,PIP4K2B,MAP3K9,RPS6KB1,SRPK3,DYRK1B,GSK3B,PIM3,PKN1,MINK1,PIP5K1C,PIM2,MAP4K2,GAK,EGFR,MAP2K5,PLK4,SRPK2,STK33,DMPK,AKT3,M
AP4K1,PDGFRB,CAMK1D,RPS6KA1,CLK1,MAP2K4,CLK2,HIPK2,HIPK3,LCK,STK4,PHKG1,AURKC,RPS6KA6,PRKACB,CDK7,NUAK2,PRKD2,RPS6KA4,GRK1,PRPF4B,CAMKK1,CDK16,LATS1,GRK4,STK11,SRPK1,CDK4,MAP4K5,MAP2K6,TBK1,STK3,CIT,R
IOK3,MAP4K3,GRK7,AKT2,MAP3K2,MAP3K19,AAK1,DAPK2,HCK,TNIK,DAPK1,MARK2,CSNK2A2,SGK3,TLK1,CSNK2A1,MKNK1,ROS1,PRKCI,CDKL5,TAOK2,KDR,ALK,GSK3A,MST1R,GRK5}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CAMK protein kinase group","AGC protein kinase group","TK protein kinase group","STE protein kinase group","Other protein kinase group","CMGC protein kinas
e group","Atypical protein kinase group","TKL protein kinase group","CAMK protein kinase CAMK2 family","AGC protein kinase PKC family","AGC protein kinase PKA family","Tyrosine protein kinase JakA fam
ily","AGC protein kinase PKN family","AGC protein kinase PKG family","STE protein kinase STE11 family","Other protein kinase CAMKK family","CAMK protein kinase PIM family","AGC protein kinase RSK fami
ly","CMGC protein kinase CLK family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK1 family","Atypical protein kinase RIO family","CAMK protein kinase MLCK family","AGC protein kinas
e NDR family","CAMK protein kinase RAD53 family","CMGC protein kinase RCK family","STE protein kinase STE20 family","CMGC protein kinase DYRK family","TKL protein kinase LRRK family","CMGC protein kin
ase MAPK family","Tyrosine protein kinase FGFR family","CAMK protein kinase DAPK family","Other protein kinase NAK family","AGC protein kinase PDK1 subfamily","TKL protein kinase MLK family","CMGC pro
tein kinase SRPK family","CMGC protein kinase GSK family","Tyrosine protein kinase EGFR family","STE protein kinase STE7 family","Other protein kinase PLK family","CAMK protein kinase unique family","
AGC protein kinase DMPK family","AGC protein kinase AKT family","Tyrosine protein kinase Src family","CAMK protein kinase PHk family","Other protein kinase AUR family","CMGC protein kinase CDK family"
,"CAMK protein kinase PKD family","AGC protein kinase GRK family","Other protein kinase IKK family","Other protein kinase CK2 family","AGC protein kinase SGK family","Other protein kinase TLK family",
"CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Sev family","CMGC protein kinase CDKL family","AGC protein kinase PKC alpha subfamily","AGC protein kinase PKC eta subfamily","AGC protein
 kinase PKC delta subfamily","STE protein kinase MEKK2","Other protein kinase Meta subfamily","AGC protein kinase MSK subfamily","CAMK protein kinase NuaK subfamily","AGC protein kinase RSK subfamily"
,"Atypical protein kinase RIO1 subfamily","CAMK protein kinase CHK1 subfamily","CMGC protein kinase MAK","STE protein kinase TAO subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase SLK
 subfamily","CMGC protein kinase Dyrk1 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase p70 subfamily","STE protein kinase MSN subfamily","STE protein kinase KHS subfamily","AGC prote
in kinase GEK subfamily","STE protein kinase MST subfamily","CMGC protein kinase CDK7 subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase TAIRE subfamily","CAMK protein kinase LKB subfa
mily","AGC protein kinase CRIK subfamily","Atypical protein kinase RIO3 subfamily","CAMK protein kinase MARK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase PKC iota subfamily","Tyr
osine protein kinase VEGFR family","TKL protein kinase STKR family","Tyrosine protein kinase Met family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: 
Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"Lipid modifying kinases","Protein kinase C (PKC) family","Protein kinase A (PKA) family","TK: Ty
rosine kinase","Protein kinase N (PKN) family","Protein kinase G (PKG) family","STE11 family","Other protein kinases","PIM family","CAMK2 family","RSK family","CLK family","CAMK-like (CAMKL) family","
RIO family","Myosin Light Chain Kinase (MLCK) family","NDR family","RCK family","STE20 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","TKL: Tyrosine kinase-like
","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Mitogen-activated protein kinases (MAP kinases)","Death-associated kinase (DAPK) family","PDK1 family","Type II PIP kinases
 (1-phosphatidylinositol-5-phosphate 4-kinase family)","SRPK family","Glycogen synthase kinase (GSK) family","STE7 family","CAMK-unique family","DMPK family","Akt (Protein kinase B","PKB) family","CAM
K1 family","Phosphorylase kinase (PHK) family","Cyclin-dependent kinase (CDK) family","Protein kinase D (PKD) family","G protein-coupled receptor kinases (GRKs)","SGK family","MAPK-Activated Protein K
inase (MAPKAPK) family","Cyclin-dependent kinase-like (CDKL) family","Delta subfamily","Eta subfamily","Alpha subfamily","Non-receptor tyrosine kinases (nRTKs)","CAMKK family","MSK subfamily","Recepto
r tyrosine kinases (RTKs)","NuaK subfamily","RSK subfamily","RIO1 subfamily","CHK1 subfamily","TAO subfamily","HIPK subfamily","Leucine-rich repeat kinase (LRRK) family","SLK subfamily","Dyrk1 subfami
ly","Erk7 subfamily","Numb-associated kinase (NAK) family","Mixed Lineage Kinase (MLK) family","p70 subfamily","GSK subfamily","MSN subfamily","KHS subfamily","Polo-like kinase (PLK) family","GEK subf
amily","MST subfamily","Aurora kinase (Aur) family","CDK7 subfamily","Opsin/rhodopsin kinases","PRP4 subfamily","TAIRE subfamily","GRK4 subfamily","LKB subfamily","CDK4 subfamily","IKK family","Other 
DMPK family kinases","RIO3 subfamily","STE20 subfamily","NAK family","MARK subfamily","Casein kinase 2 (CK2) family","Tousled-like kinase (TLK) family","MKN subfamily","Iota subfamily","Janus kinase (
JakA) family","Meta subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","MLK subfamily","Type I RTKs: ErbB (epidermal growth
 factor) receptor family","Src family","Type XVII RTKs: ROS receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) recepto
r family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System","Neuronal System",Disease,"Gene expression (Transcription)","Metabolism of RNA","DNA Repair",Metabolism,"Programmed Cell Death","Cellular responses 
to external stimuli","Developmental Biology","Vesicle-mediated transport","Muscle contraction","Transport of small molecules","Signaling by GPCR",Mitotic,"Intracellular signaling by second messengers"
,"Innate Immune System","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Signaling by Rho GTPases","MAPK family signaling cascades","Diseases of signal transduction by gr
owth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","rRNA processing","Signaling by Hippo","DNA Double-Strand Break Repair","Signali
ng by Non-Receptor Tyrosine Kinases","Metabolism of lipids",Apoptosis,"MTOR signalling","Infectious disease","Cellular responses to stress","Nervous system development","Membrane Trafficking","Cardiac
 conduction","Metabolism of carbohydrates","Ion channel transport","Death Receptor Signalling","GPCR downstream signalling","M Phase","DAG and IP3 signaling","Fcgamma receptor (FCGR) dependent phagocy
tosis","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","Signaling by Interleukins","RHO GTPase Effectors","MAPK1/MAPK3 signaling","FLT3 signaling in disease"
,"Toll-like Receptor Cascades","Signaling by Insulin receptor","Generic Transcription Pathway","rRNA processing in the nucleus and cytosol","Homology Directed Repair","Signaling by PTK6","Neutrophil d
egranulation","Signaling by KIT in disease","Phospholipid metabolism","Mitotic G1 phase and G1/S transition","Signaling by FGFR in disease","Caspase activation via extrinsic apoptotic signalling pathw
ay","mTORC1-mediated signalling","SARS-CoV Infections","Cellular Senescence","Axon guidance","trans-Golgi Network Vesicle Budding","Signaling by NTRKs","Ion homeostasis","PIP3 activates AKT signaling"
,"HIV Infection","Glycogen metabolism","Sphingolipid metabolism","Clathrin-mediated endocytosis","Stimuli-sensing channels","Signaling by FGFR","p75 NTR receptor-mediated signalling","G alpha (i) sign
alling events","G alpha (z) signalling events","Mitotic Prophase","CaM pathway","Role of phospholipids in phagocytosis","Glutamate binding","activation of AMPA receptors and synaptic plasticity","G2/M
 Transition","Interleukin-2 family signaling","RHO GTPases activate PKNs","RAF/MAP kinase cascade","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Signaling by
 FLT3 ITD and TKD mutants","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Transcriptional Regulation by TP53","Major pathway of rRNA processing in the nucleolus and cytos
ol","RHO GTPases activate PAKs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","PTK6 promotes HIF1A stabilization","Drug resistance of K
IT mutants","PI Metabolism","G0 and Early G1","Signaling by FGFR1 in disease","Caspase activation via Dependence Receptors in the absence of ligand","SARS-CoV-1 Infection","Oxidative Stress Induced Se
nescence","Semaphorin interactions","Golgi Associated Vesicle Biogenesis","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Negative regulation of the PI3K/AKT network","Host Interactions o
f HIV factors","Glycogen breakdown (glycogenolysis)","HIV Life Cycle","Sphingolipid de novo biosynthesis","L1CAM interactions","G1 Phase","Toll Like Receptor 4 (TLR4) Cascade","RHO GTPases activate CI
T","Cargo recognition for clathrin-mediated endocytosis","Signaling by FGFR4","p75NTR signals via NF-kB","Visual phototransduction","Nuclear Envelope Breakdown","Calmodulin induced events","Traffickin
g of AMPA receptors","Centrosome maturation","Interleukin-15 signaling","RAS processing","Interleukin-1 signaling","Post NMDA receptor activation events","STAT5 activation downstream of FLT3 ITD mutan
ts","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Dasatinib-resistant KIT mutant
s","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","SARS-CoV-1 Genome Replication and Transcription","Activated PKN1 stimulates transcription of AR (androgen receptor) re
gulated genes KLK2 and KLK3","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERK5",PI5P,"PP2A and IER3 Regulate PI
3K/AKT Signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Late Phase of HIV Life Cycle","Recycling pathway of L1","Cyclin D associated events in G1","MyD88-independent TLR4 ca
scade","Negative regulation of FGFR4 signaling","p75NTR recruits signalling complexes","The phototransduction cascade","Depolymerisation of the Nuclear Lamina","Trafficking of GluR2-containing AMPA re
ceptors","Loss of proteins required for interphase microtubule organization from the centrosome","Activation of AMPK downstream of NMDARs","CREB1 phosphorylation through NMDA receptor-mediated activat
ion of RAS signaling","MAP kinase activation","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degra
dation","Separation of Sister Chromatids","Signaling by activated point mutants of FGFR1","Regulation of TP53 Activity through Acetylation","Replication of the SARS-CoV-1 genome","EGFR Transactivation
 by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","PKA-mediated phosphorylation of CREB","Transcription of the HIV genome","Activation of RA
C1 downstream of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","Spry regulation of FGF signaling",Inactivation,"recovery and regulation of the phototransduction cascade"
,"Loss of Nlp from mitotic centrosomes","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and 
strand exchange","Regulation of TP53 Degradation","PI5P Regulates TP53 Acetylation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Nef Mediated CD4 Down-regula
tion","RSK activation","PKA activation","HIV Transcription Elongation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","PKB-mediated events","CREB phosphorylation","Tat-mediated elongation of t
he HIV-1 transcript","PDE3B signalling","Formation of HIV-1 elongation complex containing HIV-1 Tat","Signaling by VEGF","Signaling by MST1","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"
}

> <broad_targets>
{}

> <broad_moa>
{"PKC inhibitor"}

> <synonyms>
{Ruboxistaurin,169939-94-0,169939940,LY-333531,LY333531,"LY 333531",UNII-721809WQCP,UNII721809WQCP,721809WQCP,K00587a,"Ruboxistaurin (INN)",CHEMBL432130,LY4,1uu3,"Ruboxistaurin; LY333531",CHEMBL91829,
cid_153999,cid153999,cid-153999,"cid 153999",GTPL5263,SCHEMBL2496701,BDBM17055,DTXSID00168775,EX-A2313,EXA2313,T3689,"Ruboxistaurin hydrochloride"}

> <pdid>
PD050368

> <targets>
{PKC,"PKC BETA"}

> <classes>
{}

> <pubchem_cids>
{153999}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
   10.6738   -0.4898    0.0000 Cl  0  5
    5.6730    1.0652    0.0000 N   0  0
    4.2501    0.5904    0.0000 C   0  0
    3.9492   -0.8772    0.0000 C   0  0
    4.9546   -1.9903    0.0000 C   0  0
    4.2067   -3.2906    0.0000 N   0  0
    2.7390   -2.9810    0.0000 C   0  0
    1.6199   -3.9799    0.0000 S   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 F   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.1738   -0.4898    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  4  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21 10  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23224

> <plate>
PLATE 009

> <well>
B7

> <supplier_cmpd_name>
Nepicastat HCl

> <ctcr_id>
7590

> <supplier_cmpd_id>
T6604

> <smiles>
[Cl-].NCC1=CNC(=S)N1[C@H]2CCc3c(F)cc(F)cc3C2.[H+]

> <pd_targets>
{DBH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Metabolism of amine-derived hormones","Catecholamine biosynthesis"}

> <broad_targets>
{DBH}

> <broad_moa>
{"dopamine beta hydroxylase inhibitor"}

> <synonyms>
{"EPICASTAT (SYN117) HC",SMR004702919,"Nepicastat hydrochloride",170151-24-3,170151243,"Nepicastat HCl","Nepicastat (SYN-117) HCl","Nepicastat (SYN117) HCl","Nepicastat hydrochloride anhydrous","Nepic
astat (hydrochloride)",UNII-3WK068D17I,UNII3WK068D17I,"Nepicastat  hydrochloride",3WK068D17I,170151-24-,17015124,T6604,S2695}

> <pdid>
PD007674

> <targets>
{Hydroxylase}

> <classes>
{Metabolism}

> <pubchem_cids>
{9840545}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0935    6.1101    0.0000 S   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -2.0570    7.5366    0.0000 N   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -3.9443    5.6380    0.0000 C   0  0
    0.3251    8.7508    0.0000 C   0  0
    1.8194    8.7060    0.0000 C   0  0
    2.6073    9.9824    0.0000 C   0  0
    1.8958   11.3029    0.0000 C   0  0
    0.3964   11.3470    0.0000 C   0  0
   -0.3914   10.0705    0.0000 C   0  0
    2.6841   12.5801    0.0000 C   0  0
    4.1834   12.5369    0.0000 F   0  0
    1.9721   13.9003    0.0000 F   0  0
    3.4713   13.8569    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6071   -5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  4 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23225

> <plate>
PLATE 009

> <well>
B8

> <supplier_cmpd_name>
Endurobol

> <ctcr_id>
6439

> <supplier_cmpd_id>
T6151

> <smiles>
Cc1cc(SCc2sc(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O

> <pd_targets>
{PPARG,PPARD,PPARA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormon
e receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Generic Transcription Pathway",
"Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Transcriptional Regulation by MECP2","Pyruvate metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","MECP2 
regulates transcription factors","Regulation of pyruvate dehydrogenase (PDH) complex","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{PPARA,PPARD}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{317318-70-0,317318700,GW501516,"GW 501516",Endurobol,GW-501516,GSK-516,GSK516,GW1516,UNII-7I2HA1NU22,UNII7I2HA1NU22,"GW 1516",GW-1516,GW-516,GW516,CHEMBL38943,7I2HA1NU22,CHEBI:73726,"GW501,516","GW 5
01,516","GW-501,516",Cardarine,"GSK 516",PubChem18349,"GW501516 (Cardarine)","GW501516 (",T6151,S1473}

> <pdid>
PD008609

> <targets>
{PPAR,Autophagy}

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

> <pubchem_cids>
{9803963}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 47 51  0  0  0  0            999 V2000
   10.3951   -3.0300    0.0000 C   0  0
    9.0933   -3.7751    0.0000 C   0  0
    7.7959   -3.0206    0.0000 N   0  0
    7.7980   -1.5197    0.0000 C   0  0
    6.5005   -0.7671    0.0000 C   0  0
    6.4933   -3.7660    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0872   -8.2614    0.0000 C   0  0
    9.0897   -9.7614    0.0000 C   0  0
   10.3899  -10.5094    0.0000 C   0  0
   11.6877   -9.7574    0.0000 C   0  0
   11.6854   -8.2574    0.0000 C   0  0
   10.3852   -7.5094    0.0000 C   0  0
   12.9887  -10.5058    0.0000 C   0  0
   12.9920  -12.0057    0.0000 F   0  0
   14.2863   -9.7533    0.0000 F   0  0
   14.2892  -11.2531    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7503    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 31 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 29  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 44 47  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23226

> <plate>
PLATE 009

> <well>
B9

> <supplier_cmpd_name>
Darapladib

> <ctcr_id>
11778

> <supplier_cmpd_id>
T6109

> <smiles>
CCN(CC)CCN(Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2c(CCC2)c(=O)nc1SCc1ccc(cc1)F

> <pd_targets>
{PLA2G7,CYP2D6,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 2D6","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Cytochrome P450","Phospholipase A<sub>2</sub>","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Biological oxidations","Metabolism of lipids",Synthesis,secretion,"and deacylation of Ghrelin","Phase I - Functionalization of compou
nds","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","CYP2E1 reacti
ons","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{PLA2G7}

> <broad_moa>
{"phospholipase inhibitor"}

> <synonyms>
{Darapladib,356057-34-6,356057346,SB-480848,SB480848,"Darapladib (SB-480848)","Darapladib (SB480848)",UNII-UI1U1MYH09,UNIIUI1U1MYH09,"SB 480848",UI1U1MYH09,CHEMBL204021,"Darapladib (USAN:INN)","Darapl
adib (JAN/USAN)","Darapladib; SB-480848","Darapladib; SB480848",MLS006010424,GTPL6696,SCHEMBL2742709,C36H38F4N4O2S,DT,T6109}

> <pdid>
PD010284

> <targets>
{Lp-PLA2,Phospholipase}

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

> <pubchem_cids>
{9939609}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17  6  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23227

> <plate>
PLATE 009

> <well>
B10

> <supplier_cmpd_name>
Beta-Lapachone

> <ctcr_id>
1326

> <supplier_cmpd_id>
T6407

> <smiles>
CC1(C)CCC2=C(O1)c3ccccc3C(=O)C2=O

> <pd_targets>
{GROES,GROL,MAPT,THPO,NPSR1,CYP2C9,TDP2,RECQL,KDM4E,CYP2C19,RORC,MAPK1,BLM,NFKB1,FTL,GLA,CYP2D6,IDO1,TST,TGM2,PMP22,ALOX15,CHRM1,MALT1,HIF1A,FFP,GMNN,LMNA,KMT2A,MEN1,HSPD1,HSPE1,ALDH1A1,CYP3A4,THRB,AL
D,TP53,CYP1A2,CASP1,REP,MTOR,CES2,NQO1,CES1,POR,NFKB2,RELA}

> <pathway_gtopdb>
{"Unclassified protein","Other cytosolic protein","Membrane receptor",Enzyme,"Epigenetic regulator","Transcription factor","Other nuclear protein","Family A G protein-coupled receptor","Cytochrome P45
0",Phosphodiesterase,Eraser,"Nuclear receptor",Kinase,Hydrolase,Oxidoreductase,Transferase,Aminoacyltransferase,Reader,Protease,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Lysine de
methylase","Nuclear hormone receptor subfamily 1","Protein Kinase","Protein-glutamine glutamyl-transferase","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 3","Cytochrome
 P450 family 1","Cysteine protease","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase
 group","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 1A","Cysteine protease CD clan","Atypical pr
otein kinase group","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 2D6"
,"Acetylcholine receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 1A1","Cysteine protease C14 family","Atypical protein kinase PIKK family","CMGC
 protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","2.
3.2.- Aminoacyltransferases","Eicosanoid turnover","Immunoglobulin like domain containing proteins","Peptidases and proteinases","Anti-infective targets",Hydrolases,"Neuropeptide S receptor","CYP2 fam
ily: drug metabolising subset","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.3.2.13 Transglutaminases",Lipoxygenases,"Acetylch
oline receptors (muscarinic)","CYP3 family","1A. Thyroid hormone receptors","CYP1 family","CD: Cysteine (C) Peptidases","Viral protein targets",Atypical,"Mitogen-activated protein kinases (MAP kinases
)","C14: Caspase","Coronavirus (CoV) proteins","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Hemostasis,Disease,Metabolism,"DNA Repair","Gene expression (Transcription)","Immune System","Vesicle-mediated transport","Developmental Biology","Signal Transduction","Cellular res
ponses to external stimuli","Cell Cycle","Metabolism of proteins","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","Infectious disease","Biological oxidations"
,"DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Innate Immune System","Cytokine Signaling in Immune system","Membrane Trafficking","Metabolism of lipids","Metabolism of amino acid
s and derivatives","Nervous system development","Signaling by GPCR","Adaptive Immune System","Cellular responses to stress",Mitotic,"Post-translational protein modification","Cell Cycle Checkpoints","
Neurotransmitter receptors and postsynaptic signal transmission","Platelet Aggregation (Plug Formation)","Leishmania infection","Phase I - Functionalization of compounds","Nonhomologous End-Joining (N
HEJ)","Generic Transcription Pathway","Toll-like Receptor Cascades","Homology Directed Repair","Signaling by Interleukins","trans-Golgi Network Vesicle Budding","Sphingolipid metabolism","Tryptophan c
atabolism","Sulfur amino acid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Signaling 
by the B Cell Receptor (BCR)","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","M Phase",SUMOylation,"G1/S DNA Damage Checkpoints","SARS-CoV Infections","Metabolism of polyamines"
,"Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Toll Like Recept
or 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 family signaling","Golgi Associated Vesicle Biogenesis","Glycosphingolipid metabolism"
,"Degradation of cysteine and homocysteine","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Downstream signaling events of B Cell Receptor (BCR)","Oxygen-dependent proline h
ydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition","Mitotic Metaphase and Anaphase","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","p
53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by TP53","SARS-CoV-2 Infection","Regulation of ornithine decarboxylase (ODC)","Post NMDA receptor activation events","Anti-inflamma
tory response favouring Leishmania parasite infection",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombinati
on (HRR)","Interleukin-1 signaling","Sulfide oxidation to sulfate","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Activation of NF-kappaB in B cells","Activation of the pre-replicativ
e complex","Mitotic Anaphase","Biosynthesis of maresins","SUMOylation of intracellular receptors","p53-Dependent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Genes","SARS-CoV-2 
Genome Replication and Transcription","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","MAP kinase a
ctivation","Homologous DNA Pairing and Strand Exchange","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","Nuc
lear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Stabilization of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","TP53 Regulates Transcription of Caspase Ac
tivators and Caspases","Replication of the SARS-CoV-2 genome","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DN
A pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactiv
ated"}

> <broad_targets>
{TOP1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{betaLapachone,4707-32-8,4707328,lapachone,"2,2-Dimethyl-3,4-dihydro-2H-benzo(h)chromene-5,6-dione","2,2Dimethyl3,4dihydro2Hbenzo(h)chromene5,6dione","Lapachone, beta-","Lapachone, beta","ARQ 501",ARQ
-501,ARQ501,.beta.-Lapachone,.beta.Lapachone,"3,4-Dihydro-2,2-dimethyl-2H-naphtho(1,2-B)pyran-5,6-dione","3,4Dihydro2,2dimethyl2Hnaphtho(1,2B)pyran5,6dione",UNII-6N4FA2QQ6A,UNII6N4FA2QQ6A,NSC-26326,NS
C26326,3,4-Dihydr,4Dihydr,T6407,"NSC 26326",Beta-Lapachone,"LAPACHONE, BETA"}

> <pdid>
PD001057

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3885}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8888   -5.2533    0.0000 O   0  0
   -2.5868   -5.9998    0.0000 C   0  0
   -1.2903   -5.2455    0.0000 O   0  0
   -2.5813   -7.5006    0.0000 N   0  0
   -1.2793   -8.2471    0.0000 C   0  0
   -1.2717   -9.7471    0.0000 C   0  0
    0.0312  -10.4906    0.0000 C   0  0
    1.3264   -9.7340    0.0000 C   0  0
    1.3188   -8.2340    0.0000 C   0  0
    0.0160   -7.4906    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 14 25  2  0
 25 10  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23228

> <plate>
PLATE 009

> <well>
B11

> <supplier_cmpd_name>
URB597

> <ctcr_id>
6414

> <supplier_cmpd_id>
T6714

> <smiles>
NC(=O)c1cccc(c1)c2cccc(OC(=O)NC3CCCCC3)c2

> <pd_targets>
{FAAH,TRPA1,FAAH2,AMPC,FTL,EPHX2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein",Hydrolase,"Voltage-gated ion channel",Protease,"Transient receptor potential channel","Serine protease","Serine protease SC clan","Serine protease S33 fami
ly"}

> <pathway_chembl>
{Enzymes,"Ion channels","Endocannabinoid turnover","Voltage-gated ion channels",Hydrolases,"<i>N</i>-Acylethanolamine turnover","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Vesicle-mediated transport","Metabolism of lipids","Ion channel transport","Membrane Trafficking","Fatty acid metabolism","Stimuli-sensing channels","trans-
Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Arachidonic acid metabolism","TRP channels","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-deriv
ed SPMs","Biosynthesis of maresins"}

> <broad_targets>
{FAAH,FAAH2,TRPA1}

> <broad_moa>
{"FAAH inhibitor"}

> <synonyms>
{546141-08-6,546141086,URB597,URB-597,"3'-Carbamoyl-(1,1'-biphenyl)-3-yl cyclohexylcarbamate","3'Carbamoyl(1,1'biphenyl)3yl cyclohexylcarbamate","URB 597",KDS-4103,KDS4103,UNII-PX47LB88FO,UNIIPX47LB88
FO,"(3-(3-carbamoylphenyl)phenyl) N-cyclohexylcarbamate","(3(3carbamoylphenyl)phenyl) Ncyclohexylcarbamate","3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate","3(3carbamoylphenyl)phenyl Ncyclohexylca
rbamate",PX47LB88FO,CHEMBL184238,T6714,S2631}

> <pdid>
PD010909

> <targets>
{FAAH,Autophagy,Mitophagy}

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

> <pubchem_cids>
{1383884}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    2.6160    7.4949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 N   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1017    3.7333    0.0000 C   0  0
   -9.1067    5.2333    0.0000 C   0  0
  -10.3985    2.9794    0.0000 O   0  0
  -10.4032    4.4792    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
  8 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 21 28  1  0
 28 29  2  0
 29 18  1  0
 17 30  1  0
 30 31  2  0
 31  6  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23229

> <plate>
PLATE 009

> <well>
C2

> <supplier_cmpd_name>
AM-2394

> <ctcr_id>
11779

> <supplier_cmpd_id>
T3312

> <smiles>
O=C(NC)Nc1cc(Oc2cc(C)cnc2)c(c2ccc(OCC(C)(O)C)nc2)cn1

> <pd_targets>
{GCK}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Miscellaneous protein kinases",Hexokinases}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{M239,AM-2394,AM2394,1442684-77-6,1442684776,CHEMBL4454070,"AM 2394",BCP18588,EX-A1081,EXA1081,BDBM50533159,AKOS030211013,ZINC206929891,CS-6079,CS6079,"AM-2394;AM 2394","AM2394;AM 2394",BS-15393,BS153
93,HY-100221,HY100221,A16331,T3312}

> <pdid>
PD053610

> <targets>
{glucokinase,Glucokinase}

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

> <pubchem_cids>
{71603585}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    0.1101  -10.6547    0.0000 O   0  0
   -0.4306   -9.2556    0.0000 C   0  0
   -1.9127   -9.0248    0.0000 O   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
    2.9334   -7.1466    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -5.2007   -2.2289    0.0000 Cl  0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
   -2.5248    2.0134    0.0000 C   0  0
   -2.2261    3.4874    0.0000 C   0  0
   -0.8038    3.9639    0.0000 F   0  0
   -3.3495    4.4814    0.0000 C   0  0
   -4.7720    4.0055    0.0000 C   0  0
   -5.0711    2.5356    0.0000 C   0  0
   -3.9477    1.5416    0.0000 C   0  0
   -4.2488    0.0721    0.0000 F   0  0
    0.9077   -5.5197    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 12  1  0
 23 24  2  0
 24  9  1  0
 15 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
  7 33  1  0
 33 34  2  0
 34  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23230

> <plate>
PLATE 009

> <well>
C3

> <supplier_cmpd_name>
MLN8054

> <ctcr_id>
2454

> <supplier_cmpd_id>
T6315

> <smiles>
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1

> <pd_targets>
{AURKA,BTK,CLK3,SRC,EPHA4,PTK2,FGFR1,AURKB,FGFR3,FLT4,LYN,TIE1,NTRK3,AXL,EPHB3,ABL1,EGFR,FYN,EPHA3,EPHA5,ROS1,TYRO3,EPHA7,FLT1,MERTK,BLK,EPHB1,LCK,PDGFRA,EPHA1,PLK1,ABL2,FGFR2,PLK4,STK17A,IRAK3,EPHA6,
RPS6KA1,CSNK2A1,CHEK2,YES1,CLK2,AURKC,TEC,HCK,STK17B,BMX,STK10,TNK1,GRK5,CSK,MAPKAPK5,DDR1,EPHB4,FER,PLK3,TEK,EPHA2,FLT3,DAPK2,PTK2B,SIK1,KDR,GABRA1,FGR,MELK,MKNK2,PDPK1,CLK4,PAK1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Ligand-gated ion channel","Protein Kinase","GABA-A receptor","Other protein kinase group","TK protein kinase group","CMGC protein kinase group","CAMK protein kinase group
","TKL protein kinase group","AGC protein kinase group","STE protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Tec family","CMGC protein kinase CLK family","Tyrosine pro
tein kinase Src family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Fak family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase 
Tie family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Sev family","T
yrosine protein kinase PDGFR family","Other protein kinase PLK family","CAMK protein kinase DAPK family","TKL protein kinase IRAK family","AGC protein kinase RSK family","Other protein kinase CK2 fami
ly","CAMK protein kinase RAD53 family","STE protein kinase STE20 family","Tyrosine protein kinase Ack family","AGC protein kinase GRK family","Tyrosine protein kinase Csk family","CAMK protein kinase 
MAPKAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Fer family","CAMK protein kinase CAMK1 family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase SrcA","AGC pro
tein kinase RSK subfamily","STE protein kinase SLK subfamily","AGC protein kinase GRK subfamily","CAMK protein kinase MAPKAPK subfamily","CAMK protein kinase QIK subfamily","CAMK protein kinase MELK s
ubfamily","CAMK protein kinase MNK subfamily","STE protein kinase PAKA subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-
dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","GABA<sub>A</sub> receptors","Other protein kinases","TK: Tyros
ine kinase","CLK family","Death-associated kinase (DAPK) family","TKL: Tyrosine kinase-like","RSK family","CAMK-like (CAMKL) family","STE20 family","G protein-coupled receptor kinases (GRKs)","MAPK-Ac
tivated Protein Kinase (MAPKAPK) family","PDK1 family","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Polo-like kinase (PLK) family","Interleu
kin-1 receptor-associated kinase (IRAK) family","RSK subfamily","Casein kinase 2 (CK2) family","CHK1 subfamily","SLK subfamily","GRK4 subfamily","MAPKAPK subfamily","QIK subfamily","MELK subfamily","M
KN subfamily","PAKA subfamily","Tec family","Src family","Type XIII RTKs: Ephrin receptor family","Fak family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascul
ar endothelial growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type VII RTKs: Neurotrophin receptor/Trk family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) rec
eptor family","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XVII RTKs: ROS receptors","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ack family","Csk family
","Type XVI RTKs: DDR (collagen receptor) family","Fer family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Signal Transduction","Developmental Biology","Cell Cycle",Hemostasis,"Immune System",Metabolism,"Extracellular matrix organization","Programmed Cell Death",
"Circadian Clock","Neuronal System","RNA Polymerase II Transcription","Infectious disease","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by gro
wth factor receptors and second messengers",Mitotic,"Signaling by GPCR","Cell surface interactions at the vascular wall","Innate Immune System","Cytokine Signaling in Immune system","Metabolism of lip
ids","Non-integrin membrane-ECM interactions","MAPK family signaling cascades",Apoptosis,"Transmission across Chemical Synapses","Generic Transcription Pathway","Leishmania infection","Signaling by NT
RKs","Axon guidance","Signaling by FGFR in disease","M Phase","Signaling by VEGF","GPCR downstream signalling","HIV Infection","Signaling by PDGFR in disease","Mitotic G2-G2/M phases","Toll-like Recep
tor Cascades","Signaling by Interleukins","Phospholipid metabolism","Neutrophil degranulation","Oncogenic MAPK signaling","Signaling by SCF-KIT","MAPK1/MAPK3 signaling","Signaling by Insulin receptor"
,"Caspase activation via extrinsic apoptotic signalling pathway","Neurotransmitter receptors and postsynaptic signal transmission","Transcriptional Regulation by TP53","Parasite infection","Signaling 
by NTRK1 (TRKA)","EPH-Ephrin signaling","Signaling by FGFR1 in disease","Mitotic Metaphase and Anaphase","Signaling by FGFR3 in disease","VEGF ligand-receptor interactions","Leishmania parasite growth
 and survival","Signaling by NTRK3 (TRKC)","VEGFA-VEGFR2 Pathway","G alpha (q) signalling events","Host Interactions of HIV factors","Transcriptional regulation by RUNX1","Drug resistance of PDGFR mut
ants","G2/M Transition","Signaling by ROBO receptors","Signaling by FGFR2 in disease","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor 5 (TLR5) Cascade",Interleukin-3,"Interleukin-5 and GM-CS
F signaling","PI Metabolism","Signaling by RAS mutants","RAF/MAP kinase cascade","Insulin receptor signalling cascade","Caspase activation via Dependence Receptors in the absence of ligand","Interleuk
in-2 family signaling","GABA receptor activation","Regulation of TP53 Activity","Leishmania phagocytosis","Signalling to ERKs","EPHA-mediated growth cone collapse","FGFR1 mutant receptor activation","
Mitotic Anaphase","Signaling by FGFR3 point mutants in cancer","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection","Activated NT
RK3 signals through PI3K","EPHB-mediated forward signaling","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX1 regulates transcri
ption of genes involved in BCR signaling","Imatinib-resistant PDGFR mutants","Centrosome maturation","Role of ABL in ROBO-SLIT signaling","FGFR2 mutant receptor activation","Toll Like Receptor TLR6:TL
R2 Cascade","MyD88 cascade initiated on plasma membrane","Synthesis of PIPs at the plasma membrane","Signaling downstream of RAS mutants","IRS-mediated signalling","Interleukin-2 signaling","VEGFR2 me
diated cell proliferation","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","Signalling to RAS","Signaling by activated point mutants of FGFR1","Separation of Siste
r Chromatids","FGFR3 mutant receptor activation","FCGR3A-mediated IL10 synthesis","EGFR Transactivation by Gastrin","Nef and signal transduction","Nef-mediates down modulation of cell surface receptor
s by recruiting them to clathrin adapters","Loss of proteins required for interphase microtubule organization from the centrosome","Activated point mutants of FGFR2","MyD88:MAL(TIRAP) cascade initiate
d on plasma membrane","MAP kinase activation","Regulation of TP53 Expression and Degradation","PI3K Cascade","p38MAPK events","Signaling by activated point mutants of FGFR3","Nef Mediated CD4 Down-reg
ulation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","CREB phosphorylation"}

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{NCGC00346488-01,NCGC0034648801,NCGC00346488-06,NCGC0034648806,MLN8054,869363-13-3,869363133,MLN-8054,"MLN 8054",UNII-BX854EHD63,UNIIBX854EHD63,BX854EHD63,CHEMBL259084,ZZL,Kinome_1204,Kinome1204,Kinom
e-1204,"Kinome 1204",cc-475,cc475,MLS006011043,C25H15ClF2N4O2,SCHEMBL621589,GTPL5696,BDBM31093,CHEBI:91366,DTXSID10235987,cid_11712649,cid11712649,cid-11712649,"cid 11712649",HMS3265K23,T6315,S1100}

> <pdid>
PD011139

> <targets>
{"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{11712649}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 45 49  0  0  0  0            999 V2000
    3.8983   -0.7566    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
   -8.9246   -1.2701    0.0000 C   0  0
  -10.3998   -1.5420    0.0000 F   0  0
   -7.9520   -2.4120    0.0000 F   0  0
   -9.4270   -2.6835    0.0000 F   0  0
   -9.8635    3.8419    0.0000 C   0  0
   -9.5287    4.7843    0.0000 F   0  0
  -11.3387    3.5705    0.0000 F   0  0
  -10.5121    4.6031    0.0000 F   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -3.9442    5.8750    0.0000 C   0  0
   -4.5573    7.2440    0.0000 C   0  0
   -3.6784    8.4595    0.0000 C   0  0
   -2.1863    8.3061    0.0000 C   0  0
   -1.5731    6.9372    0.0000 C   0  0
   -2.4520    5.7217    0.0000 C   0  0
   -1.3044    9.5205    0.0000 C   0  0
    0.1876    9.3650    0.0000 O   0  0
   -1.9152   10.8905    0.0000 N   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4824    7.2371    0.0000 O   0  0
    1.0592    8.6761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  9  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 11 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 29  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 10 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 41 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23231

> <plate>
PLATE 009

> <well>
C4

> <supplier_cmpd_name>
Apoptozole

> <ctcr_id>
11618

> <supplier_cmpd_id>
T3293

> <smiles>
COC1=CC=C(C=C1)C2=C(N(C(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CC4=CC=C(C=C4)C(=O)N)C5=CC=C(C=C5)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Apoptozole,1054543-47-3,1054543473,"Apoptosis Activator VII",UNII-WD0EH16QCD,UNIIWD0EH16QCD,WD0EH16QCD,"Apoptosis Activator VII, Apoptozole",SCHEMBL2105872,CHEMBL3416503,BCP18667,EX-A1200,EXA1200,MFC
D19443178,s8365,ZINC68107504,AKOS032944946,CCG-270274,CCG270274,CS-5990,CS5990,NCGC00386734-01,NCGC0038673401,A,T3293}

> <pdid>
PD016413

> <targets>
{HSC70,HSP70,Apoptosis,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24894064}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 N   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 N   0  0
    2.7342    2.9815    0.0000 C   0  0
    4.8053    4.6666    0.0000 C   0  0
    6.2966    4.8284    0.0000 O   0  0
    3.9195    5.8781    0.0000 N   0  0
    2.4282    5.7163    0.0000 C   0  0
    4.5249    7.2514    0.0000 C   0  0
    3.6413    8.4636    0.0000 C   0  0
    4.2492    9.8349    0.0000 C   0  0
    5.7407    9.9941    0.0000 C   0  0
    6.6243    8.7821    0.0000 C   0  0
    6.0165    7.4107    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  CHG  2   6   1   7  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23232

> <plate>
PLATE 009

> <well>
C5

> <supplier_cmpd_name>
BIA10-2474

> <ctcr_id>
11780

> <supplier_cmpd_id>
T3354

> <smiles>
c1c(ccc[n+]1[O-])c1ncn(c1)C(=O)N(C)C1CCCCC1

> <pd_targets>
{FAAH}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Endocannabinoid turnover","<i>N</i>-Acylethanolamine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism"}

> <broad_targets>
{}

> <broad_moa>
{"Fatty acid hydrolase inhibitor"}

> <synonyms>
{"IA10 247",1233855-46-3,1233855463,"1233855 46 3","BIA 10-2474","BIA 102474","BIA 10 2474",BIA-10-2474,BIA102474,BIA10-2474,"BIA10 2474",UNII-5AP1ZW859M,UNII5AP1ZW859M,"UNII 5AP1ZW859M",5AP1ZW859M,CH
EMBL4460898,"3-(1-(cyclohexyl(methyl)carbamoyl)-1H-imidazol-4-yl)pyridine 1-oxide","3(1(cyclohexyl(methyl)carbamoyl)1Himidazol4yl)pyridine 1oxide","3 (1 (cyclohexyl(methyl)carbamoyl) 1H imidazol 4 yl)
pyridine 1 oxide",N-cyclohexyl-N-methyl-4-(1-oxidopyridin-1-ium-3-yl)imidazole-1-carboxamide,NcyclohexylNmethyl4(1oxidopyridin1ium3yl)imidazole1carboxamide,"N cyclohexyl N methyl 4 (1 oxidopyridin 1 i
um 3 yl)imidazole 1 carboxamide",1H-Imi,1HImi,"1H Imi",T3354}

> <pdid>
PD049148

> <targets>
{FAAH,Autophagy}

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

> <pubchem_cids>
{46831476}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 N   0  0
    3.7175   -2.0053    0.0000 C   0  0
    5.2020   -2.2259    0.0000 N   0  0
    6.1361   -1.0512    0.0000 C   0  0
    5.5833    0.3433    0.0000 C   0  0
    6.5145    1.5193    0.0000 C   0  0
    7.9985    1.3008    0.0000 C   0  0
    8.9301    2.4774    0.0000 N   0  0
    8.3795    3.8728    0.0000 C   0  0
    9.3126    5.0473    0.0000 C   0  0
   10.7963    4.8265    0.0000 N   0  0
   11.7293    6.0010    0.0000 C   0  0
   11.3469    3.4312    0.0000 C   0  0
   10.4138    2.2567    0.0000 C   0  0
    8.5513   -0.0936    0.0000 C   0  0
    7.6201   -1.2695    0.0000 C   0  0
    8.1762   -2.6636    0.0000 O   0  0
    9.6605   -2.8798    0.0000 C   0  0
    3.1695   -0.6090    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5242    2.0130    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.1115    3.2255    0.0000 C   0  0
   -1.1278    4.0705    0.0000 C   0  0
   -2.4793    3.4196    0.0000 C   0  0
   -2.5914    1.9238    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
  8 16  1  0
 16 17  2  0
 17  5  1  0
 17 18  1  0
 18 19  1  0
  3 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33  1  1  0
 33 21  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23233

> <plate>
PLATE 009

> <well>
C6

> <supplier_cmpd_name>
XMD8-87

> <ctcr_id>
11781

> <supplier_cmpd_id>
T3709

> <smiles>
c1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc2n(C)c3ccccc3c(=O)[nH]c12

> <pd_targets>
{TNK2,MAPK7,FRK,PTK6}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase Ack family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","CMGC 
protein kinase ERK5"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases
)","Non-receptor tyrosine kinases (nRTKs)","ERK subfamily","Ack family","Src family"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Cell Cycle","Innate Immune System","Intracellular signaling by second messengers",Mitotic,"Toll-like Receptor Cascades","PIP3 activates AKT signaling","Mitotic 
G1 phase and G1/S transition","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation","G1 Phase","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Cyclin D asso
ciated events in G1","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MD88,XMD8-87,XMD887,1234480-46-6,1234480466,ACK1-B19,ACK1B19,CHEMBL1672987,LUN80466,"XMD 8-87","XMD 887","1234480-46-6 (free base)","1234480466 (free base)","Scaffold, B19",SCHEMBL619088,BCP19603,BCP
19604,EX-A1296,EXA1296,BDBM50337126,s8272,ZINC66066132,AKOS030632024,CCG-269185,CCG269185,CS-6438,CS6438,AC-32974,AC32974,BS-14733,BS14733,HY-15811,HY15811,T3709}

> <pdid>
PD064213

> <targets>
{ACK,TNK2}

> <classes>
{Metabolism}

> <pubchem_cids>
{53322923}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 Cl  0  0
   -5.2089    5.9859    0.0000 F   0  0
   -5.1992    2.9855    0.0000 S   0  0
   -6.5006    3.7314    0.0000 O   0  0
   -6.4960    2.2316    0.0000 O   0  0
   -5.1950    1.4847    0.0000 N   0  0
   -6.4921    0.7298    0.0000 C   0  0
   -7.7923    1.4779    0.0000 C   0  0
   -9.0903    0.7261    0.0000 C   0  0
   -9.0882   -0.7739    0.0000 C   0  0
   -7.7881   -1.5221    0.0000 C   0  0
   -6.4901   -0.7702    0.0000 C   0  0
   -5.1900   -1.5184    0.0000 F   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9  1  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23234

> <plate>
PLATE 009

> <well>
C7

> <supplier_cmpd_name>
ABT-639

> <ctcr_id>
11782

> <supplier_cmpd_id>
T3703

> <smiles>
C1C[C@@H]2CN(CCN2C1)C(=O)c1cc(c(cc1Cl)F)S(=O)(=O)Nc1ccccc1F

> <pd_targets>
{CACNA1H,CACNA1G,CACNA1I}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated calcium channel"}

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

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","NCAM signaling for neurite out-growth","NCAM1 interactions"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{BT63,ABT-639,ABT639,1235560-28-7,1235560287,"ABT 639",UNII-0G7D0CQ88I,UNII0G7D0CQ88I,0G7D0CQ88I,CHEMBL3589557,"ABT-639 free base","ABT639 free base",SCHEMBL400073,GTPL7721,CHEMBL3590674,BCP17732,EX-A
1021,EXA1021,BDBM50095309,MFCD29924737,AKOS030526344,ZINC113741875,CS-5515,CS5515,DB15055,SB19105,BS-15039,BS15039,HY-197,HY197,T3703}

> <pdid>
PD046641

> <targets>
{Calcium Channel}

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

> <pubchem_cids>
{46851313}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.6074   12.9087    0.0000 O   0  0
    2.9485   11.4480    0.0000 C   0  0
    4.3841   11.0131    0.0000 C   0  0
    4.7253    9.5524    0.0000 C   0  0
    3.6309    8.5265    0.0000 N   0  0
    2.1953    8.9615    0.0000 C   0  0
    1.8541   10.4222    0.0000 C   0  0
    3.9699    7.0645    0.0000 C   0  0
    5.4048    6.6274    0.0000 C   0  0
    5.7436    5.1661    0.0000 C   0  0
    4.6476    4.1420    0.0000 C   0  0
    3.2127    4.5792    0.0000 C   0  0
    2.8739    6.0405    0.0000 C   0  0
    4.9837    2.6793    0.0000 N   0  0
    3.8856    1.6562    0.0000 C   0  0
    4.2194    0.1938    0.0000 N   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 N   0  0
    2.4522    2.0983    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 18  1  0
 19 31  2  0
 31 15  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23235

> <plate>
PLATE 009

> <well>
C8

> <supplier_cmpd_name>
XMD16-5

> <ctcr_id>
11783

> <supplier_cmpd_id>
T3710

> <smiles>
OC1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n(C)c3ccccc3c(=O)[nH]2)n1

> <pd_targets>
{AURKA,AURKB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MD16,XMD16-5,XMD165,1345098-78-3,1345098783,SCHEMBL16065780,BDBM86612,BCP19605,EX-A1297,EXA1297,s8273,ZINC87723473,AKOS030632026,CCG-268843,CCG268843,CS-6440,CS6440,AK684353,BS-15213,BS15213,HY-10124
3,HY101243,"Benzo(e)pyrimido(5,4-b)(1,4)diazepin-6(11H)-one, 18","Benzo(e)pyrimido(5,4b)(1,4)diazepin6(11H)one, 18",T3710}

> <pdid>
PD063658

> <targets>
{ACK,TNK2,Tyrosinase}

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

> <pubchem_cids>
{57340666}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 N   0  0
   -7.7912    3.0067    0.0000 C   0  0
   -7.9268    1.5256    0.0000 N   0  0
   -9.3935    1.2115    0.0000 N   0  0
  -10.1455    2.5093    0.0000 C   0  0
   -9.1436    3.6256    0.0000 N   0  0
   -9.4492    5.0923    0.0000 C   0  0
  -10.8736    5.5625    0.0000 C   0  0
   -8.3301    6.0911    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 N   0  0
    2.7342    2.9815    0.0000 C   0  0
    6.4458    1.8433    0.0000 C   0  0
    7.6398    1.0791    0.0000 C   0  0
    7.6603    2.5789    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23236

> <plate>
PLATE 009

> <well>
C9

> <supplier_cmpd_name>
Selonsertib

> <ctcr_id>
11784

> <supplier_cmpd_id>
T3350

> <smiles>
Cc1c(cc(c(c1)F)C(=O)Nc1cccc(n1)c1nncn1C(C)C)n1cc(nc1)C1CC1

> <pd_targets>
{MAP3K5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE11 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE11 family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular Senescence","Oxidative Stress Induced Senescence"}

> <broad_targets>
{}

> <broad_moa>
{"MAP kinase activator"}

> <synonyms>
{Selonsertib,1448428-04-3,1448428043,GS-4997,GS4997,UNII-NS3988A2TC,UNIINS3988A2TC,"Selonsertib free base",Selonsertib(GS-4997),Selonsertib(GS4997),"GS 4997",NS3988A2TC,"1448428-04-3 (free base)","144
8428043 (free base)","Selonsertib (INN)","Selonsertib (GS-4997)","Selonsertib (GS4997)",NJV,SelonsertibGS-4997,SelonsertibGS4997,"GS-4997; Selonsertib","GS4997; Selonsertib",Selonserti,T3350}

> <pdid>
PD050525

> <targets>
{ASK1,Apoptosis,MAP3K}

> <classes>
{Apoptosis,MAPK/ERK Pathway}

> <pubchem_cids>
{71245288}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 52 55  0  0  1  0            999 V2000
  -16.8936  -28.1182    0.0000 C   0  0
  -15.5967  -27.3644    0.0000 O   0  0
  -15.6002  -25.8636    0.0000 C   0  0
  -14.3026  -25.1094    0.0000 C   0  0
  -14.3060  -23.6086    0.0000 O   0  0
  -13.0084  -22.8544    0.0000 C   0  0
  -13.0119  -21.3535    0.0000 C   0  0
  -11.7143  -20.5994    0.0000 O   0  0
  -11.7177  -19.0985    0.0000 C   0  0
  -10.4202  -18.3443    0.0000 C   0  0
  -10.4236  -16.8435    0.0000 O   0  0
   -9.1260  -16.0893    0.0000 C   0  0
   -9.1294  -14.5885    0.0000 C   0  0
   -7.8319  -13.8343    0.0000 O   0  0
   -7.8353  -12.3335    0.0000 C   0  0
   -6.5377  -11.5793    0.0000 C   0  0
   -6.5411  -10.0785    0.0000 O   0  0
   -5.2436   -9.3243    0.0000 C   0  0
   -5.2470   -7.8235    0.0000 C   0  0
   -3.9494   -7.0693    0.0000 O   0  0
   -3.9529   -5.5685    0.0000 C   0  0
   -2.6553   -4.8143    0.0000 C   0  0
   -2.6587   -3.3134    0.0000 O   0  0
   -1.3618   -2.5589    0.0000 C   0  0  1  0  0  0
    0.0000   -3.2772    0.0000 C   0  0
    1.0774   -2.5589    0.0000 C   0  0
    1.0774   -1.1373    0.0000 C   0  0  1  0  0  0
    2.3045   -0.4040    0.0000 C   0  0  1  0  0  0
    2.3045    0.9727    0.0000 C   0  0
    1.0625    1.6760    0.0000 C   0  0
    0.0000    0.9727    0.0000 C   0  0
    0.0000   -0.4040    0.0000 C   0  0  1  0  0  0
   -1.3618   -1.1223    0.0000 C   0  0  1  0  0  0
   -2.5589    0.2394    0.0000 O   0  0
   -1.3618    1.6760    0.0000 C   0  0
   -1.3618    3.0827    0.0000 C   0  0
    0.0000    3.7710    0.0000 C   0  0
    1.0625    3.0827    0.0000 C   0  0
   -2.6395    3.8685    0.0000 O   0  0
    0.0000   -1.9005    0.0000 C   0  0
    3.2622   -1.9005    0.0000 C   0  0
    3.2622   -1.0625    0.0000 N   0  0
    4.6577   -0.4958    0.0000 C   0  0
    5.8415   -1.4184    0.0000 C   0  0
    7.2320   -0.8558    0.0000 C   0  0
    2.3821   -1.8775    0.0000 O   0  0
   11.0327  -11.7499    0.0000 C   0  0
    9.7334  -12.4995    0.0000 O   0  0
   12.3327  -12.4999    0.0000 C   0  0
   13.6320  -11.7503    0.0000 O   0  0
   12.3327  -13.9999    0.0000 O   0  0
   11.0327  -10.2499    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  1  0
 32 33  1  0
 33 24  1  0
 33 34  1  6
 34 35  1  0
 35 31  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 30  1  0
 36 39  1  0
 32 40  1  1
 40 41  1  0
 41 42  1  0
 42 28  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 27 46  1  1
 47 48  2  0
 47 49  1  0
 49 50  2  0
 49 51  1  0
 47 52  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23237

> <plate>
PLATE 009

> <well>
C10

> <supplier_cmpd_name>
Naloxegol oxalate

> <ctcr_id>
11245

> <supplier_cmpd_id>
T3355

> <smiles>
COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@]2([C@H]3Cc4c5[C@]2([C@H]1Oc5c(cc4)O)CCN3CC=C)O.C(=O)(C(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Naloxegol oxalate",1354744-91-4,1354744914,"1354744 91 4","Naloxegol (oxalate)",UNII-65I14TNM33,UNII65I14TNM33,"UNII 65I14TNM33","NKTR-118 oxalate","NKTR118 oxalate","NKTR 118 oxalate","Naloxegol ox
alate (USAN)","AZ13337019 oxalate",6,T3355}

> <pdid>

> <targets>
{CYP3A}

> <classes>
{Metabolism}

> <pubchem_cids>
{56959086}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 48 47  0  0  1  0            999 V2000
   23.3928    4.4994    0.0000 C   0  0
   23.3959    2.9994    0.0000 C   0  0
   22.5308    2.4979    0.0000 C   0  0
   24.6967    2.2508    0.0000 C   0  0
   24.6998    0.7500    0.0000 C   0  0  2  0  0  0
   23.3998    0.0000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   22.0998    1.7500    0.0000 O   0  0
   20.7998    0.0000    0.0000 C   0  0  2  0  0  0
   20.7998   -1.5000    0.0000 C   0  0
   19.4998    0.7500    0.0000 N   0  0
   18.1999    0.0000    0.0000 C   0  0
   18.1999   -1.5000    0.0000 O   0  0
   16.8999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0  2  0  0  0
   15.5999   -1.5000    0.0000 O   0  0
   14.2999    0.7500    0.0000 C   0  0  2  0  0  0
   14.2968    2.2508    0.0000 C   0  0
   12.9960    2.9994    0.0000 C   0  0
   12.9929    4.4994    0.0000 C   0  0
   12.1308    2.4979    0.0000 C   0  0
   12.9999    0.0000    0.0000 N   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    1.7500    0.0000 O   0  0
   10.3999    0.0000    0.0000 C   0  0  1  0  0  0
    9.0999    0.7500    0.0000 N   0  0
    7.7999    0.0000    0.0000 C   0  0
    7.7999   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0
    5.2000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    6.4969    2.2508    0.0000 C   0  0
    5.1968    2.9990    0.0000 C   0  0
    7.7946    3.0031    0.0000 C   0  0
   10.3968   -1.5008    0.0000 C   0  0
    9.0967   -2.2490    0.0000 C   0  0
   11.6946   -2.2531    0.0000 C   0  0
   25.9998    0.0000    0.0000 C   0  0  1  0  0  0
   25.9998   -1.5000    0.0000 O   0  0
   27.2998    0.7500    0.0000 C   0  0
   28.5998    0.0000    0.0000 C   0  0
   28.5998   -1.5000    0.0000 O   0  0
   29.8991    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 29 37  1  0
 37 38  1  0
 37 39  1  0
 25 40  1  0
 40 41  1  0
 40 42  1  0
  5 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23238

> <plate>
PLATE 009

> <well>
C11

> <supplier_cmpd_name>
Pepstatin

> <ctcr_id>
2776

> <supplier_cmpd_id>
T3695

> <smiles>
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O

> <pd_targets>
{CTSD,REN,PGA,PROTEASE,POL,CTSL,ADAM9,TDP1,SAP2,CTSB,CTSE,PGA5,RECQL}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,Hydrolase,"Aspartic protease","Cysteine protease","Metallo protease","Aspartic protease AA clan","Cysteine protease PAC clan","Cysteine protease CA clan","Metal
lo protease MAM clan","Aspartic protease A1A subfamily","Cysteine protease C3A subfamily","Cysteine protease C1A family","Aspartic protease A2A subfamily","Metallo protease M12B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AA: Aspartic (A) Peptidases","CA: Cysteine (C) Peptidases","MA: Metallo (M) Peptidases","A1: Pepsin","C1: Papain","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Signal Transduction","Metabolism of proteins",Disease,"Extracellular matrix organization","DNA Repair","Immune System","Signaling by Nuclear Receptors","Peptide hormone metabolism","Infectious disea
se","Degradation of the extracellular matrix","DNA Double-Strand Break Repair","Innate Immune System","Adaptive Immune System","Surfactant metabolism","ESR-mediated signaling","Metabolism of Angiotens
inogen to Angiotensins","SARS-CoV Infections","Collagen degradation","Nonhomologous End-Joining (NHEJ)","Toll-like Receptor Cascades","MHC class II antigen presentation","Estrogen-dependent gene expre
ssion","SARS-CoV-1 Infection","Trafficking and processing of endosomal TLR","Attachment and Entry"}

> <broad_targets>
{CTSB,CTSD,CTSL,REN}

> <broad_moa>
{"aspartic protease inhibitor"}

> <synonyms>
{"EINECS 247-600-0","EINECS 2476000",pepstatin,"Pepstatin A",26305-03-3,26305033,Pepstatine,"Ahpatinin C",Pepstatinum,Pepstatina,"Pepsin inhibitor S 735A","Procidin S 735A",UNII-V6Y2T27Q1U,UNIIV6Y2T27
Q1U,C34H63N5O9,Iva-Val-Val-Sta-Ala-Sta-OH,IvaValValStaAlaStaOH,MLS002222329,CHEMBL296588,V6Y2T27Q1U,39324-3,393243,T3695,Prestw-405,Pepstatin}

> <pdid>
PD013141

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5478883}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23239

> <plate>
PLATE 009

> <well>
D2

> <supplier_cmpd_name>
alpha-Asarone

> <ctcr_id>
11785

> <supplier_cmpd_id>
T3698

> <smiles>
C/C=C/c1cc(c(cc1OC)OC)OC

> <pd_targets>
{HMGCR,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Biosynthesis of DHA-d
erived SPMs","Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"cytochrome P450 inhibitor","HMGCR inhibitor"}

> <synonyms>
{LPHAASARON,alpha-Asarone,alphaAsarone,Asarone,2883-98-9,2883989,TRANS-ASARONE,TRANSASARONE,trans-Isoasarone,transIsoasarone,Azaron,trans-Isoasaron,transIsoasaron,Asaron,"Asarum camphor","1,2,4-Trimet
hoxy-5-(1-propenyl)benzene","1,2,4Trimethoxy5(1propenyl)benzene",494-40-6,494406,"2,4,5-Trimethoxy-1-propenylbenzene","2,4,5Trimethoxy1propenylbenzene",UNII-DQY9PNE5FK,UNIIDQY9PNE5FK,alpha-Asaron,alph
aAsaron,(E)-1,(E)1,2,4-Trim,4Trim,T3698,T4S1962,beta-Asarone}

> <pdid>
PD017561

> <targets>
{HMGCR,CYP2D6,CYP3A4,GABA Receptor}

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

> <pubchem_cids>
{636822}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 41  0  0  1  0            999 V2000
   -3.2310    0.3930    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  1  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 N   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -1.2226   -1.1134    0.0000 C   0  0
   -1.8993   -2.3141    0.0000 N   0  0
   -1.3219   -3.6973    0.0000 C   0  0
    0.1666   -3.8899    0.0000 C   0  0
    0.7465   -5.2733    0.0000 C   0  0
    2.2345   -5.4628    0.0000 C   0  0
    3.1426   -4.2689    0.0000 C   0  0
    2.5627   -2.8855    0.0000 C   0  0
    1.0748   -2.6960    0.0000 C   0  0
    4.6318   -4.4555    0.0000 O   0  0
    5.5387   -3.2596    0.0000 C   0  0
    7.0274   -3.4439    0.0000 C   0  0
    7.9314   -2.2469    0.0000 C   0  0
    7.3467   -0.8655    0.0000 C   0  0
    5.8581   -0.6812    0.0000 C   0  0
    4.9541   -1.8782    0.0000 C   0  0
    8.2511    0.3321    0.0000 C   0  0
    9.7378    0.2893    0.0000 N   0  0
   10.2254    1.7078    0.0000 C   0  0
    9.0270    2.6099    0.0000 C   0  0
    7.7987    1.7488    0.0000 O   0  0
   -4.7899    0.0728    0.0000 C   0  0
   -6.2763   -0.1348    0.0000 C   0  0
   -7.2010    1.0463    0.0000 C   0  0
   -8.6862    0.8361    0.0000 C   0  0
   -9.2468   -0.5552    0.0000 C   0  0
   -8.3221   -1.7363    0.0000 C   0  0
   -6.8369   -1.5262    0.0000 C   0  0
  -10.7324   -0.7686    0.0000 C   0  0
  -11.2910   -2.1607    0.0000 O   0  0
  -11.6590    0.4110    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
  4 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  2  0
 34 36  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23240

> <plate>
PLATE 009

> <well>
D3

> <supplier_cmpd_name>
Acebilustat

> <ctcr_id>
11786

> <supplier_cmpd_id>
T3715

> <smiles>
C1[C@H]2CN([C@@H]1CN2Cc1ccc(cc1)Oc1ccc(cc1)c1ncco1)Cc1ccc(cc1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"leukotriene inhibitor"}

> <synonyms>
{Acebilustat(ZK322),"Acebilustat (WHO-DD)","Acebilustat (WHODD)",Acebilustat,943764-99-6,943764996,EP-501,EP501,UNII-J64RI4D29U,UNIIJ64RI4D29U,J64RI4D29U,"Acebilustat (INN)",SCHEMBL3036353,CHEMBL42976
04,BCP19611,CTX-4430,CTX4430,EX-A1277,EXA1277,MFCD30496703,AKOS030632028,CS-5999,CS5999,DB15385,SB19003,HY-17625,HY17625,Q272812,T3715}

> <pdid>
PD065375

> <targets>
{LTB4,Aminopeptidase}

> <classes>
{Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{68488178}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 25  0  0  1  0            999 V2000
   -3.3418   -4.9223    0.0000 C   0  0
   -3.3422   -3.4223    0.0000 C   0  0
   -2.4761   -2.9224    0.0000 C   0  0
   -4.6416   -2.6714    0.0000 C   0  0
   -4.6420   -1.1706    0.0000 C   0  0  1  0  0  0
   -5.9406   -0.4182    0.0000 C   0  0
   -5.9379    1.0818    0.0000 O   0  0
   -7.2420   -1.1658    0.0000 N   0  0
   -8.5406   -0.4135    0.0000 C   0  0
   -9.8420   -1.1611    0.0000 C   0  0
  -11.1406   -0.4088    0.0000 C   0  0
  -12.4419   -1.1564    0.0000 C   0  0
  -13.7406   -0.4040    0.0000 N   0  0
  -15.0419   -1.1517    0.0000 C   0  0
  -16.3398   -0.3997    0.0000 N   0  0
  -15.0446   -2.6517    0.0000 N   0  0
   -3.3407   -0.4229    0.0000 N   0  0
   -2.0420   -1.1753    0.0000 C   0  0
   -2.0438   -2.1753    0.0000 O   0  0
   -0.7500   -0.4330    0.0000 C   0  0  1  0  0  0
    0.7500   -0.4330    0.0000 C   0  0  1  0  0  0
    0.0000    0.8660    0.0000 O   0  0
    2.0388   -1.1808    0.0000 C   0  0
    2.0366   -2.6808    0.0000 O   0  0
    3.3392   -0.4332    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 20 18  1  6
 20 21  1  0
 21 22  1  0
 22 20  1  0
 21 23  1  1
 23 24  2  0
 23 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23241

> <plate>
PLATE 009

> <well>
D4

> <supplier_cmpd_name>
E-64

> <ctcr_id>
11494

> <supplier_cmpd_id>
T6037

> <smiles>
CC(C)C[C@@H](C(=O)NCCCCNC(=N)N)NC(=O)[C@H]1[C@@H](O1)C(=O)O

> <pd_targets>
{CTSC,CTSS,CTSL,CTSB,CTSK,RHODESAIN,CTSH,CAPN1,CAPN9,BLM,LMNA,MAPT,USP2,TSHR,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Other cytosolic protein","Membrane receptor",Protease,Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450","Cysteine protease","Peptide receptor (family A
 GPCR)","Cytochrome P450 family 3","Cysteine protease CA clan","Glycohormone receptor","Cytochrome P450 family 3A","Cysteine protease C1A family","Cysteine protease C2 family","Cysteine protease C19 f
amily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","G protein-coupled receptors","Cytochrome P450","CA: Cysteine (C) Peptidases","Glycoprotein hormone receptors","CYP3 family","C1: Papain","C2: Calpain",
"C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System",Disease,"Gene expression (Transcription)","Extracellular matrix organization","DNA Repair","Cell Cycle","Neuronal System",Metabolism,"Post-translational prote
in modification","Adaptive Immune System","Infectious disease","Innate Immune System","RNA Polymerase II Transcription","Diseases of programmed cell death","Degradation of the extracellular matrix","D
NA Double-Strand Break Repair",Mitotic,"Transmission across Chemical Synapses","Metabolism of lipids","Asparagine N-linked glycosylation","Class I MHC mediated antigen processing & presentation","SARS
-CoV Infections","Toll-like Receptor Cascades","Generic Transcription Pathway","MHC class II antigen presentation","Neurodegenerative Diseases","Homology Directed Repair","M Phase","Neurotransmitter r
eceptors and postsynaptic signal transmission","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Transport to the Golgi and subsequent modification","Antigen processi
ng-Cross presentation","SARS-CoV-1 Infection","Trafficking and processing of endosomal TLR","Transcriptional regulation by RUNX1","Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzh
eimer's disease models","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Transcrip
tional Regulation by TP53","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","ER to Golgi Anterograde Transport","Endosomal/Vacuolar pathway","Attachment and Entry","RUNX1 r
egulates transcription of genes involved in differentiation of keratinocytes","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Post NMDA receptor activation events","Regulation of TP53
 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Cargo concentration in the ER","Homologous DNA Pairing and Strand Exchange","Nuclear Envelop
e (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPM
s","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{CTSS}

> <broad_moa>
{"calpain inhibitor","cysteine protease inhibitor"}

> <synonyms>
{6,e-64,e64,66701-25-5,66701255,trans-Epoxysuccinyl-L-leucylamido(4-guanidino)butane,transEpoxysuccinylLleucylamido(4guanidino)butane,MLS000069547,L-trans-3-Carboxyoxiran-2-carbonyl-L-leucylagmatine,L
trans3Carboxyoxiran2carbonylLleucylagmatine,SMR000058838,"E-64 protease inhibitor","E64 protease inhibitor",MFCD00080261,Lopac-E-3132,LopacE3132,"E-64, protease inhibitor","E64, protease inhibitor",ML
S002153455,SCHEMBL8719,T6037,E-64}

> <pdid>
PD012606

> <targets>
{Cysteine protease,Autophagy,Bacterial,Cathepsin}

> <classes>
{Proteases/Proteasome,Anti-infection,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{439487}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    6.6529    1.1556    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.0788   -1.3780    0.0000 C   0  0
    4.1703    0.3856    0.0000 O   0  0
    3.1510   -0.7161    0.0000 C   0  0
    3.5956   -2.1486    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -2.0840   -1.8307    0.0000 C   0  0
   -2.6720    0.7451    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2135   -2.9844    0.0000 N   0  0
    0.0000   -3.8661    0.0000 C   0  0
   -0.1560   -5.3568    0.0000 C   0  0
   -1.5264   -5.9669    0.0000 C   0  0
   -2.7399   -5.0853    0.0000 C   0  0
   -2.5831   -3.5935    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
   -0.0031    3.2314    0.0000 C   0  0
    1.2947    3.9836    0.0000 O   0  0
   -1.3039    3.9799    0.0000 C   0  0
   -1.3092    5.4799    0.0000 C   0  0
   -2.6108    6.2255    0.0000 C   0  0
   -3.9072    5.4710    0.0000 C   0  0
   -5.2088    6.2165    0.0000 F   0  0
   -3.9020    3.9710    0.0000 C   0  0
   -5.1985    3.2165    0.0000 F   0  0
   -2.6004    3.2255    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 15  7  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 22 17  1  0
  9 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23242

> <plate>
PLATE 009

> <well>
D5

> <supplier_cmpd_name>
Turofexorate Isopropyl

> <ctcr_id>
6406

> <supplier_cmpd_id>
T6053

> <smiles>
CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4

> <pd_targets>
{PGR,AR,NR3C1,NR1H4,ESR1,NR3C2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfam
ily 1 group H","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor 
subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group H member 4","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","1H. Liver X receptor-like receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)",Metabolism,"Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids",SUMOylation,"Generic Transcrip
tion Pathway","Metabolism of steroids","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Bile acid and bile salt metabolism","Transcripti
onal regulation by RUNX1","SUMOylation of intracellular receptors","RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of bil
e acids and bile salts","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{NR1H4}

> <broad_moa>
{"FXR agonist"}

> <synonyms>
{629664-81-9,629664819,"Turofexorate isopropyl",WAY-362450,WAY362450,XL335,"Turofexorate Isopropyl (XL335)",FXR-450,FXR450,"WAY 362450","FXR 450",UNII-S6KDM312I5,UNIIS6KDM312I5,"XL 335",S6KDM312I5,XL-
335,"WAY-362450; XL335; FXR-450","WAY362450; XL335; FXR450","Turofexorate isopropyl (USAN:INN)",33Y,MLS006011,T6053,1749,S2694,"Turofexorate Isopropyl"}

> <pdid>
PD003423

> <targets>
{FXR,Autophagy}

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

> <pubchem_cids>
{10026128}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
   -0.1222   -1.1625    0.0000 C   0  0
    0.6654   -2.4391    0.0000 N   0  0
    0.1040   -3.8300    0.0000 C   0  0
    1.2534   -4.7938    0.0000 N   0  0
    2.5252   -3.9985    0.0000 C   0  0
    2.1477   -2.5600    0.0000 C   0  0
    3.1121   -1.4100    0.0000 C   0  0  1  0  0  0
    4.5893   -1.6705    0.0000 N   0  0
    2.5992    0.0005    0.0000 C   0  0
    3.8985    0.7500    0.0000 C   0  0
    3.8989    2.2500    0.0000 C   0  0
    2.6001    3.0005    0.0000 C   0  0
    2.6006    4.5005    0.0000 Cl  0  0
    1.3009    2.2509    0.0000 C   0  0
    1.3004    0.7509    0.0000 C   0  0
    1.6341   -1.1494    0.0000 C   0  0
    1.1211    0.2601    0.0000 C   0  0
   -0.3561    0.5206    0.0000 C   0  0
   -1.3203   -0.6285    0.0000 C   0  0
   -2.7975   -0.3680    0.0000 N   0  0
   -3.3106    1.0415    0.0000 C   0  0
   -3.7617   -1.5171    0.0000 C   0  0
   -5.2389   -1.2566    0.0000 O   0  0
   -3.2487   -2.9266    0.0000 C   0  0
   -1.7714   -3.1871    0.0000 C   0  0
   -1.2582   -4.5973    0.0000 C   0  0
   -2.2205   -5.7480    0.0000 C   0  0
   -1.7052   -7.1568    0.0000 C   0  0
   -0.2276   -7.4149    0.0000 C   0  0
    0.7348   -6.2643    0.0000 C   0  0
    2.2124   -6.5224    0.0000 Cl  0  0
    0.2195   -4.8556    0.0000 C   0  0
   -0.8073   -2.0380    0.0000 C   0  0
    0.6699   -2.2985    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  7 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 26  1  0
 25 33  1  0
 33 19  1  0
 33 34  2  0
 34 16  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23243

> <plate>
PLATE 009

> <well>
D6

> <supplier_cmpd_name>
Tipifarnib

> <ctcr_id>
7460

> <supplier_cmpd_id>
T6271

> <smiles>
Cn1cncc1[C@@](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3

> <pd_targets>
{FNTB,FNTA,PGGT1B,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transferase,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Monoamine-derivative receptor (fam
ily A GPCR)","Cytochrome P450 family 3A","Melatonin receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"2.5.1.58 Protein farnesyltransferase","Catalytic receptors","Cytochrome P450","Receptor guanylyl cyclase (RGC) family","CYP3 family","Nitric oxide (NO)-sensitive (soluble) guanylyl
 cyclase"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","G alpha (i) signalling events","B
iosynthesis of DHA-derived SPMs","Visual phototransduction","Biosynthesis of maresins","The phototransduction cascade","Biosynthesis of maresin-like SPMs",Inactivation,"recovery and regulation of the 
phototransduction cascade"}

> <broad_targets>
{FNTA,FNTB}

> <broad_moa>
{"farnesyltransferase inhibitor"}

> <synonyms>
{Tipifarnib,192185-72-1,192185721,Zarnestra,R115777,R-115777,"Tipifarnib (Zarnestra)",UNII-MAT637500A,UNIIMAT637500A,MAT637500A,R-11577,R11577,"R115777;IND 58359",JAN,"Tipifarnib (USAN/INN)","Tipifarn
ib (USAN:INN)",tipifarnibum,Tipifarneb,"CCRIS 9329",NSC-702818,NSC702818,"(R)-( )-R1157","(R)( )R1157",S1453,tipifarnib-P1,Tipifarnib}

> <pdid>
PD003387

> <targets>
{Ras,Farnesyltransferase}

> <classes>
{}

> <pubchem_cids>
{159324}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1875    2.6385    0.0000 C   0  0
   -4.6545    2.9516    0.0000 F   0  0
   -2.1832    3.7527    0.0000 F   0  0
   -3.6501    4.0654    0.0000 F   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -2.2737   -3.8235    0.0000 C   0  0
   -2.8432   -5.2111    0.0000 C   0  0
   -4.3298   -5.4118    0.0000 C   0  0
   -4.8967   -6.8014    0.0000 C   0  0
   -3.9780   -7.9871    0.0000 O   0  0
   -6.3829   -7.0046    0.0000 N   0  0
   -5.2468   -4.2247    0.0000 C   0  0
   -6.7345   -4.4224    0.0000 N   0  0
   -7.6504   -3.2334    0.0000 C   0  0
   -9.1376   -3.4288    0.0000 C   0  0
  -10.0505   -2.2386    0.0000 C   0  0
   -9.4762   -0.8529    0.0000 C   0  0
  -10.3891    0.3374    0.0000 O   0  0
   -7.9890   -0.6574    0.0000 C   0  0
   -7.0761   -1.8476    0.0000 C   0  0
   -4.6773   -2.8370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
 24 33  2  0
 33 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23244

> <plate>
PLATE 009

> <well>
D7

> <supplier_cmpd_name>
SNX-2112

> <ctcr_id>
7518

> <supplier_cmpd_id>
T6305

> <smiles>
CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(=O)N)c(NC4CCC(O)CC4)c3

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,HSP90B1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Immune System","The citric acid (TCA) cycle and respiratory electron transport",Mitotic,"Cytokine Signaling in Immune system","Respiratory electron transport","ATP synthesis 
by chemiosmotic coupling","and heat production by uncoupling proteins.","Mitotic G2-G2/M phases","Signaling by Interleukins","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{SCHEMBL12685879,SNX-2112,SNX2112,"SNX 2112",908112-43-6,908112436,"908112 43 6",PF-04928473,PF04928473,"PF 04928473",UNII-10C9P3FFOW,UNII10C9P3FFOW,"UNII 10C9P3FFOW",CHEMBL560895,CHEMBL561224,10C9P3F
FOW,"SNX-2112 (PF-04928473)","SNX2112 (PF04928473)",S2639}

> <pdid>
PD003353

> <targets>
{HSP}

> <classes>
{}

> <pubchem_cids>
{24772860}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 21  0  0  0  0            999 V2000
    9.0769  -12.7722    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 20 12  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23245

> <plate>
PLATE 009

> <well>
D8

> <supplier_cmpd_name>
Embelin

> <ctcr_id>
3403

> <supplier_cmpd_id>
T6485

> <smiles>
CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EMBELIN,550-24-3,550243,"Embelic acid",Emberine,"2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione","2,5dihydroxy3undecylcyclohexa2,5diene1,4dione","2,5-Dihydroxy-3-undecyl-1,4-benzoquinone","2,5D
ihydroxy3undecyl1,4benzoquinone","2,5-Dihydroxy-3-undecyl-p-benzoquinone","2,5Dihydroxy3undecylpbenzoquinone","2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione","2,5Dihydroxy3undecyl2,5cyclohexadi
ene1,4dione",UNII-SHC6U8F,UNIISHC6U8F,T6485,S7025,1504074,Embelin}

> <pdid>
PD010648

> <targets>
{Apoptosis,Autophagy,IAP,NF-ºB}

> <classes>
{anthelmintic,oral contraceptive,Apoptosis,Autophagy,NF-ºB}

> <pubchem_cids>
{3218}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 34  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7879   -3.6507    0.0000 N   0  0
    8.8048   -4.7373    0.0000 C   0  0
   10.1533   -4.0803    0.0000 N   0  0
    9.9451   -2.5957    0.0000 C   0  0
   10.9098   -1.4470    0.0000 C   0  0
   10.3974   -0.0373    0.0000 C   0  0
    8.9203    0.2239    0.0000 C   0  0
    7.9556   -0.9247    0.0000 C   0  0
    8.4680   -2.3345    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23246

> <plate>
PLATE 009

> <well>
D9

> <supplier_cmpd_name>
Galeterone

> <ctcr_id>
5036

> <supplier_cmpd_id>
T6509

> <smiles>
CC12CCC(O)CC1=CCC3C2CCC4(C)C3CC=C4n5cnc6ccccc56

> <pd_targets>
{CYP17A1,CYP21A2,AR}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 17","Cytochrome P450 family 17A","Cytochrome P450 17A1","Transcription factor","Nuclear receptor","Cytochrome P450 family 21","Nuclear hormone recepto
r subfamily 3","Cytochrome P450 family 21A","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 21A2","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families",Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Androgen biosynthesis","Gene expression (Transcription)","Biological oxidations","RNA Polymerase II Transc
ription","Phase I - Functionalization of compounds","Generic Transcription Pathway","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX2","Endogenous sterols","RUNX2 reg
ulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{AR,CYP17A1}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{SCHEMBL17556245,FT-0774426,FT0774426,T6509,S2803,Galeterone}

> <pdid>
PD010565

> <targets>
{"P450 (e.g. CYP17)","Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{72962446}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 10  1  0
 22 23  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23247

> <plate>
PLATE 009

> <well>
D10

> <supplier_cmpd_name>
SF1670

> <ctcr_id>
11787

> <supplier_cmpd_id>
T6667

> <smiles>
CC(C)(C)C(=O)Nc1cc2c(cc1)c1ccccc1C(=O)C2=O

> <pd_targets>
{LCK,PTPRC,PTPN13,CTSS,CTSL}

> <pathway_gtopdb>
{Enzyme,Kinase,Phosphatase,Protease,"Protein Kinase","Protein Phosphatase","Cysteine protease","TK protein kinase group","Tyrosine protein phosphatase","Cysteine protease CA clan","Tyrosine protein ki
nase Src family","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Peptidases and proteinases","Receptor kinases","Receptor tyrosine phosphatase (RTP) family","CA: Cysteine (C) Peptidases","TK: Tyrosine kinase","C1: Papain","
Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{Disease,"Developmental Biology","Immune System","Infectious disease","Nervous system development","Cytokine Signaling in Immune system","Adaptive Immune System","HIV Infection","Axon guidance","Signa
ling by Interleukins","Class I MHC mediated antigen processing & presentation","SARS-CoV Infections","Host Interactions of HIV factors","Semaphorin interactions","Interleukin-1 family signaling","Anti
gen processing-Cross presentation","SARS-CoV-1 Infection","The role of Nef in HIV-1 replication and disease pathogenesis","Other semaphorin interactions","Interleukin-37 signaling","Endosomal/Vacuolar
 pathway","Attachment and Entry","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SF1670,345630-40-2,345630402,"PTP CD45 Inhibitor",SF1670(PTENinhibitor),"N-(9,10-Dihydro-9,10-dioxo-2-phenanthrenyl)-2,2-dimethyl-propanamide","N(9,10Dihydro9,10dioxo2phenanthrenyl)2,2dimethylpropana
mide",CHEMBL51314,"N-(9,10-dioxophenanthren-2-yl)-2,2-dimethylpropanamide","N(9,10dioxophenanthren2yl)2,2dimethylpropanamide",N-(9,N(9,10-dioxo-9,10dioxo9,10-dihydrophenanthren-2-yl)pi,10dihydrophenan
thren2yl)pi,T6667}

> <pdid>
PD010355

> <targets>
{PTEN,Autophagy,Phosphatase}

> <classes>
{Others,Autophagy,Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{9926586}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1272    4.3728    0.0000 C   0  0
   -6.5954    4.6799    0.0000 C   0  0
   -7.5955    3.5619    0.0000 C   0  0
   -9.0637    3.8689    0.0000 Cl  0  0
   -7.1272    2.1368    0.0000 C   0  0
   -5.6590    1.8298    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 C   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 C   0  0
   -4.3532   -1.3016    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1063   -0.0094    0.0000 O   0  0
   -8.1022   -2.6072    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 S   0  0
   -2.1890   -3.7554    0.0000 C   0  0
   -2.6552   -5.1812    0.0000 C   0  0
   -0.7211   -3.4468    0.0000 C   0  0
   -1.1876   -4.8722    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31  7  1  0
 31 32  2  0
 32  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23248

> <plate>
PLATE 009

> <well>
D11

> <supplier_cmpd_name>
MK-886

> <ctcr_id>
6219

> <supplier_cmpd_id>
T6893

> <smiles>
CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1

> <pd_targets>
{ALOX5AP,PTGES,PTGS1,MAPT,KMT2A,MEN1,BLM,REP,ALOX5,PTGES2,ALOX15,NPSR1,CYP2C9,TP53,CYP3A4,MAPK1,SKA,PTGS2,KDM4E,RORC,HPGD,POLB,CYP1A2,HSD17B10,PPARA,RECQL,ALD,LEF,USP2,LMNA,HIF1A,THPO,FTL,NFO,TBXAS1,A
PEX1,CASP7,CYP2C19,NFKB1,TSHR,AMPC,CHRM1,PMP22,GMNN,MPEG1,MTOR}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Other nuclear protein","Unclassified protein",Isomerase,Oxidoreductase,Reader,Transferase,"Family A
 G protein-coupled receptor","Cytochrome P450",Kinase,Eraser,"Nuclear receptor",Protease,Hydrolase,Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3",
"Protein Kinase","Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Metallo protease","Cysteine protease","Cytochrome P450 family 5","Small molecule receptor (fami
ly A GPCR)","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 3A","CMGC protein kinase group","Jumonji domain-containing","Nuclear hormone receptor subfamily
 1 group F","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group C","Metallo protease MAE clan","Cysteine protease CA clan","Cytochrome P450 family 5A","Cysteine protease CD clan","
Glycohormone receptor","Monoamine receptor","Atypical protein kinase group","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Nuclear hormone recep
tor subfamily 1 group F member 3","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group C member 1","Metallo protease M34 family","Cysteine protease C19 family","Cysteine protease C1A fami
ly","Cytochrome P450 5A1","Cysteine protease C14 family","Cytochrome P450 2C19","Acetylcholine receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP 
subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Eicosanoid turnover","Anti-infective targets","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Nuclear 
hormone receptors","Peptidases and proteinases","Prostaglandin synthases",Cyclooxygenase,"Viral protein targets",Lipoxygenases,"Neuropeptide S receptor","CYP2 family: drug metabolising subset","CYP3 f
amily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","CYP1 family","2.1.1.43 Histone methyltransferases (HMTs)","1C. Peroxisome p
roliferator-activated receptors","CA: Cysteine (C) Peptidases",CYP5,"CYP7 and CYP8 families","CD: Cysteine (C) Peptidases","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)",Atypi
cal,"Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","C19: Ubiquitin-specific protease","C14: Caspase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ER
K subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair",Disease,"Cell Cycle","Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Hemostasis,"Vesicle-mediated transport","Prog
rammed Cell Death","Signal Transduction","Developmental Biology","Metabolism of lipids","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Infectious disease","Biological oxidat
ions","Cell Cycle Checkpoints","Innate Immune System","RNA Polymerase II Transcription","Base Excision Repair","Metabolism of amino acids and derivatives",Mitotic,"Cellular responses to stress","Plate
let activation","signaling and aggregation","Membrane Trafficking",Apoptosis,"Cytokine Signaling in Immune system","Signaling by GPCR","Nervous system development","Fatty acid metabolism","Neurotransm
itter receptors and postsynaptic signal transmission","Homology Directed Repair","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Phase I - Fun
ctionalization of compounds","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Branched-chain amino acid catabolism",
"Metabolism of steroids","Uptake and actions of bacterial toxins","M Phase","Cellular response to hypoxia","Platelet Aggregation (Plug Formation)","trans-Golgi Network Vesicle Budding","Intrinsic Path
way for Apoptosis","Signaling by Interleukins","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Arachidonic acid metabolis
m","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SARS-CoV-2 Infection","Biosynthesis of DPA-derived SPMs","Leish
mania parasite growth and survival","Cytochrome P450 - arranged by substrate type","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","
Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX1","Regulation of cholesterol biosynthesis by SRE
BP (SREBF)","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Go
lgi Associated Vesicle Biogenesis","Apoptotic factor-mediated response","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","G1/S Transition","Synthesis of 5-eicosatetraenoic acids
","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","SARS-CoV-2 Genome Replication and Transcription","Biosyn
thesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","MyD88 cascade initiated on pl
asma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","RUNX1 regulates genes involved in megakaryocy
te differentiation and platelet function","Activation of gene expression by SREBF (SREBP)","Regulation of TP53 Activity","Mitotic Anaphase",Eicosanoids,"Cytochrome c-mediated apoptotic response","Inte
rleukin-1 signaling","Amine ligand-binding receptors","Activation of the pre-replicative complex","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Replication of
 the SARS-CoV-2 genome","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1
 reactions","Stabilization of p53","Biosynthesis of maresin-like SPMs","MAP kinase activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Deg
radation","Nuclear Envelope (NE) Reassembly","Activation of caspases through apoptosome-mediated cleavage","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Presynapti
c phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Initia
tion of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"lipoxygenase inhibitor"}

> <synonyms>
{SR-01000076049,SR01000076049,NCGC00025106-01,NCGC0002510601,MK-886,MK886,118414-82-7,118414827,"MK 886",UNII-080626SQ8C,UNII080626SQ8C,"L-663,536","L663,536",CHEMBL29097,CHEBI:75390,"L 663536","MK-88
6 (L-663,536)","MK886 (L663,536)",L-663536,L663536,080626SQ8C,SMR000466278,Tocris-1311,Tocris1311,Curator_000017,Curator000017,Curator-000017,"Curator 000017",Lopac0_000774,Lopac0000774,Lopac0-000774,
"Lopac0 000774",cc-719,cc719,MLS000758280,T6893,SAM001247075,CPD000466278}

> <pdid>
PD003183

> <targets>
{Apoptosis,FLAP,Leukotriene Receptor,PPAR}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{3651377}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    3.2897   -2.4203    0.0000 O   0  0
    2.7771   -1.0106    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.5999    2.9986    0.0000 C   0  0
   -1.3004    3.7494    0.0000 C   0  0
   -1.2999    5.2494    0.0000 F   0  0
   -0.0012    4.4992    0.0000 F   0  0
   -0.0013    2.9994    0.0000 F   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
    3.7425    0.1385    0.0000 C   0  0
    5.2197   -0.1220    0.0000 F   0  0
    4.7069    1.2874    0.0000 F   0  0
    3.2299    1.5482    0.0000 F   0  0
    1.7949   -2.1837    0.0000 C   0  0
    2.3086   -3.5930    0.0000 F   0  0
    0.8315   -3.3334    0.0000 F   0  0
    0.3175   -1.9244    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  2 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23249

> <plate>
PLATE 009

> <well>
E2

> <supplier_cmpd_name>
T0901317

> <ctcr_id>
1262

> <supplier_cmpd_id>
T6690

> <smiles>
OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F

> <pd_targets>
{NR1H3,NR1H2,NR1I2,RORC,MAPT,RORA,RORB,NR1H4,PSEN1,MAL32,RXRA,APH1A,APH1B,NCSTN,PSEN2,PSENEN}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Ion channel",Enzyme,"Nuclear receptor","Other ion channel",Protease,"Nuclear hormone receptor subfamily 1","Miscellaneous ion channel","Aspartic prot
ease","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group F","Presenilin ER Ca2+ leak channel family","Aspartic pr
otease AD clan","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone
 receptor subfamily 1 group F member 1","Nuclear hormone receptor subfamily 1 group H member 4","Aspartic protease A22A subfamily","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Peptidases and proteinases","1H. Liver X receptor-like receptors","1I. Vitamin D receptor-like receptors","1F. Retinoic acid-related orphans","AD: Aspar
tic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Neuronal System",Metabolism,"Developmental Biology","Post-translational protein modification","RNA Polymerase II Transcription","Transmissi
on across Chemical Synapses","Metabolism of lipids","Nervous system development",SUMOylation,"Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Metaboli
sm of steroids","Axon guidance","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Nuclear Receptor transcription
 pathway","Bile acid and bile salt metabolism","EPH-Ephrin signaling","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation event
s","Synthesis of bile acids and bile salts","EPH-ephrin mediated repulsion of cells","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{NCOA1,NCOA2,NR1H2,NR1H3,NR1I2,RXRB}

> <broad_moa>
{"LXR agonist"}

> <synonyms>
{T0901317,293754-55-9,293754559,"T 0901317",TO-901317,TO901317,T-0901317,UNII-A07663A39I,UNIIA07663A39I,CHEMBL62136,A07663A39I,T-1317,T1317,(3H)T0901317,SR-05000000453,SR05000000453,1pqc,2o9i,4nb6,"TO
 901317","T 1317",MLS002554297,SCHEMBL457231,C17H12F9NO3S,GTPL2755,DTXSID6040618,BDBM19993,HMS3,T6690,S7076}

> <pdid>
PD006125

> <targets>
{Liver X Receptor,Apoptosis,FXR,LXR,ROR}

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

> <pubchem_cids>
{447912}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    2.3208  -14.6486    0.0000 O   0  0
    2.0021  -13.1829    0.0000 C   0  0
    0.5725  -12.7262    0.0000 O   0  0
   -0.5379  -13.7347    0.0000 C   0  0
    3.1131  -12.1738    0.0000 C   0  0
    4.5426  -12.6282    0.0000 C   0  0
    5.6509  -11.6174    0.0000 C   0  0
    5.3296  -10.1522    0.0000 C   0  0
    6.4380   -9.1414    0.0000 O   0  0
    3.9001   -9.6977    0.0000 C   0  0
    3.5757   -8.2324    0.0000 N   0  0
    2.1448   -7.7797    0.0000 C   0  0
    1.8204   -6.3144    0.0000 C   0  0
    0.3895   -5.8617    0.0000 O   0  0
    0.0651   -4.3964    0.0000 C   0  0
   -1.3644   -3.9419    0.0000 C   0  0
   -1.6856   -2.4767    0.0000 C   0  0
   -0.5773   -1.4659    0.0000 C   0  0
   -1.3807   -0.1983    0.0000 C   0  0
   -1.9960   -1.8861    0.0000 C   0  0
    0.0327   -0.3280    0.0000 C   0  0
    1.2124    0.4527    0.0000 C   0  0
    0.7083   -1.0580    0.0000 C   0  0
   -0.7725   -1.0114    0.0000 C   0  0
   -1.2994    0.4363    0.0000 C   0  0
   -0.7655    1.9188    0.0000 C   0  0
    0.7215    1.8550    0.0000 C   0  0
   -1.8323    1.0426    0.0000 C   0  0
    0.8522   -1.9204    0.0000 C   0  0
    1.1734   -3.3856    0.0000 C   0  0
    1.0383   -8.7924    0.0000 O   0  0
    2.7918  -10.7086    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  0
 28 19  1  0
 18 29  1  0
 29 30  2  3
 30 15  1  0
 12 31  2  0
 10 32  2  3
 32  5  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23250

> <plate>
PLATE 009

> <well>
E3

> <supplier_cmpd_name>
LW6

> <ctcr_id>
11788

> <supplier_cmpd_id>
T3494

> <smiles>
O=C(OC)C1=CC=C(O)C(NC(COC2=CC=C(C3(C4)CC5CC4CC(C5)C3)C=C2)=O)=C1

> <pd_targets>
{HIF1A,MDH2,MDH1,EPAS1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Cellular responses to stress","Metabolism of carbohydrates","Cellular response to hypoxia","Glucose metabolism","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha",Gluconeogenesis}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{934593-90-5,934593905,LW6,CAY10585,"LW 6","HIF-1alpha inhibitor;LW8","HIF1alpha inhibitor;LW8",CHEMBL427092,"methyl 3-((2-(4-(1-adamantyl)phenoxy)acetyl)amino)-4-hydroxybenzoate","methyl 3((2(4(1adam
antyl)phenoxy)acetyl)amino)4hydroxybenzoate",C26H29NO5,"methyl 3-(2-(4-(adamantan-1-yl)phenoxy)acetamido)-4-hydroxybenzoate","methyl 3(2(4(adamantan1yl)phenoxy)acetamido)4hydroxybenzoate",OTAVA-BB,OTA
VABB,SCHEMBL2721636,HIF,T3494}

> <pdid>
PD015775

> <targets>
{HIF-1,Apoptosis,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16124726}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  3
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2982   -3.7531    0.0000 O   0  0
    1.2961   -5.2531    0.0000 C   0  0
   -1.3021   -5.2508    0.0000 O   0  0
   -2.6022   -5.9990    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.6004    5.9977    0.0000 O   0  0
   -3.8983    5.2459    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 15  1  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
M  CHG  1   2   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23251

> <plate>
PLATE 009

> <well>
E4

> <supplier_cmpd_name>
Jatrorrhizine

> <ctcr_id>
11789

> <supplier_cmpd_id>
T3933

> <smiles>
c1[n+]2c(cc3ccc(c(c13)OC)OC)c1c(CC2)cc(c(c1)OC)O

> <pd_targets>
{NA,KDM4E,LMNA,POLB,CYP3A4,ALD,GAA,RAD52,MAPT,RORC}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Transcription factor",Hydrolase,Eraser,"Cytochrome P450","Nuclear receptor","Lysine demethylase","Cytochrome P450 fami
ly 3","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 3A4","Nuclear hormone receptor subf
amily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Cytochrome P450","3.2.1.- Glycosidases","Nuclear hormone receptors","1.14.11.- Histone demethylases","CYP3 family","1F. Retinoic acid-related orphans"
}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Metabolism,Disease,"Neuronal System","Gene expression (Transcription)",Mitotic,"Base Excision Repair","Metabolism of lipids","Diseases of metabolism","DNA Double-Strand Brea
k Repair","Transmission across Chemical Synapses","RNA Polymerase II Transcription","M Phase","Resolution of Abasic Sites (AP sites)","Biosynthesis of specialized proresolving mediators (SPMs)","Disea
ses of carbohydrate metabolism","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Resolutio
n of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","HDR through Homologous Recombination (HRR) or Single Strand Anneali
ng (SSA)","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresins","G
lycogen storage disease type II (GAA)","HDR through Single Strand Annealing (SSA)","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Re
assembly","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Jatrorrhizine,3621-38-3,3621383,neprotin,Yatrorizine,jateorrhizine,"2,9,10-trimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-3-ol","2,9,10trimethoxy5,6dihydroisoquinolino(2,1b)isoquinolin7iu
m3ol",UNII-091S1F8V5Q,UNII091S1F8V5Q,"3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino(3,2-a)isoquinolin-7-ium","3Hydroxy2,9,10trimethoxy5,6dihydroisoquinolino(3,2a)isoquinolin7ium",CHEBI:6087,CHEM
,T3933,T2986,"Jatrorrhizine hydrochloride"}

> <pdid>
PD065121

> <targets>
{MAO-A,MAO-B}

> <classes>
{Metabolism}

> <pubchem_cids>
{72323}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
    6.4966    0.7465    0.0000 C   0  0
    6.4963   -0.7535    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3032   -3.7490    0.0000 O   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -5.1957    2.9983    0.0000 O   0  0
   -6.4960    3.7463    0.0000 C   0  0
   -7.7938    2.9942    0.0000 C   0  0
   -9.0940    3.7421    0.0000 C   0  0
  -10.3919    2.9901    0.0000 O   0  0
   -9.0964    5.2421    0.0000 C   0  0
   -7.7986    5.9942    0.0000 C   0  0
   -7.8010    7.4942    0.0000 O   0  0
   -6.4983    5.2463    0.0000 C   0  0
   -5.2005    5.9983    0.0000 C   0  0
   -5.2029    7.4983    0.0000 O   0  0
   -3.9003    5.2504    0.0000 C   0  0
   -2.6025    6.0025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 10  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 22  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23252

> <plate>
PLATE 009

> <well>
E5

> <supplier_cmpd_name>
Isosilybin

> <ctcr_id>
3395

> <supplier_cmpd_id>
T3797

> <smiles>
COc1cc(ccc1O)C2Oc3ccc(cc3OC2CO)C4Oc5cc(O)cc(O)c5C(=O)C4O

> <pd_targets>
{CYP2C9,SLC2A4,HIF1A,F2,CA4,LMNA,CA2,CA9,CA12,HSD17B10,MAPT,ALDH1A1,ALOX15,CYP3A4,ABCB1A,CA15,CA3,TSHR,HPGD,GAA,CA6,CA7,LEF,XDH,CA5A,CA5B,PLAU,PRSS1,PRSS2,PRSS3,CA1,CA13,CA14,SLCO1B3,SLCO1B1,SLCO2B1,P
PO2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Other nuclear protein","Other cytosolic protein","Membrane receptor","Cytochrome P450","Electrochemical transporter",Protease,Lyase,Oxidoreductase,"Primary 
active transporter","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 2","SLC superfamily of solute carriers","Serine protease","Cysteine protease","Cytochrome P450 family 3","AT
P-binding cassette","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 2C","SLC02 family of hexose and sugar alcohol transporters","Serine protease PA clan","Cysteine protea
se CA clan","Cytochrome P450 family 3A","ABCB subfamily","Glycohormone receptor","Metallo protease MAE clan","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 2C9","Serin
e protease S1A subfamily","Cysteine protease C1A family","Cytochrome P450 3A4","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","Carbonic anhydrases","Eicosanoid turnover","ATP-binding cassette transporter family
","G protein-coupled receptors","3.2.1.- Glycosidases","1.-.-.- Oxidoreductases","CYP2 family: drug metabolising subset","SLC2 family of hexose and sugar alcohol transporters","PA: Serine (S) Peptidas
es",Lipoxygenases,"CYP3 family","ABCB subfamily","Glycoprotein hormone receptors","Prostaglandin synthases","SLCO family of organic anion transporting polypeptides","Class I transporters","S1: Chymotr
ypsin"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli",Disease,"Cell Cycle","Neuronal System","Immune System","Biological oxidations","SLC-mediated transmembrane transport
","Cellular responses to stress","Diseases of hemostasis","O2/CO2 exchange in erythrocytes",Mitotic,"Reversible hydration of carbon dioxide","Metabolism of amino acids and derivatives","Transmission a
cross Chemical Synapses","Metabolism of lipids","Infectious disease","Diseases of metabolism","Metabolism of nucleotides","Innate Immune System","Cytokine Signaling in Immune system","Phase I - Functi
onalization of compounds","Cellular hexose transport","Cellular response to hypoxia","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","Erythrocytes take up carbon dioxide
 and release oxygen","M Phase","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Lei
shmania infection","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Nucleobase catabolism","Neutrophil degranulation","Signaling by Interleukins","Metabolism of steroids
","Transport of vitamins",nucleosides,"and related molecules","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective facto
r VIII causes hemophilia A","Mitotic Metaphase and Anaphase","Regulation of gene expression by Hypoxia-inducible Factor","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Bio
synthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Glycogen storage diseases","Uptake and function of anthrax toxins","Purine catabolism","Int
erleukin-12 family signaling","Bile acid and bile salt metabolism","Transport of organic anions",Xenobiotics,"Defective F8 cleavage by thrombin","Mitotic Anaphase","Post NMDA receptor activation event
s","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of D-series resolvins","Glycogen storage disease type II 
(GAA)","Interleukin-12 signaling","Recycling of bile acids and salts","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived pr
otectins and resolvins","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulatio
n","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{EBD2217055,FT-0775412,FT0775412,FT-0775413,FT0775413,SW219354-1,SW2193541,Isosilybin,Isosilybinin,72581-71-6,72581716,"Silymarin (Silybin B)","Silymarin - Silybin B","Silymarin  Silybin B","Isosilybi
n (A + B mixture)",SCHEMBL972938,Q-100795,Q100795,HMS3651O20,BCP13563,s2358,AKOS015902478,CCG-269566,CCG269566,581I716,T6670,T3797,S2358,Silymarin}

> <pdid>
PD000541

> <targets>
{"",Others}

> <classes>
{Others}

> <pubchem_cids>
{3085830}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0  2  0  0  0
   -0.0079   -6.0003    0.0000 O   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0  1  0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  1  0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  1  0  0  0
   -3.9051   -5.2503    0.0000 O   0  0
   -3.9051   -8.2503    0.0000 O   0  0
   -1.3071   -9.7503    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0994    0.7388    0.0000 C   0  0
   10.3984    1.4888    0.0000 C   0  0
   10.3985    2.9888    0.0000 C   0  0
    9.0994    3.7388    0.0000 C   0  0
    7.8004    2.9888    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 14 15  1  1
 13 16  1  6
 12 17  1  6
  5 18  1  1
  4 19  1  6
  3 20  1  1
  2 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23253

> <plate>
PLATE 009

> <well>
E6

> <supplier_cmpd_name>
Rosavin

> <ctcr_id>
11790

> <supplier_cmpd_id>
T3886

> <smiles>
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)OC/C=C/c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{rosavin,Rosavidin,84954-92-7,84954927,UNII-1R72C0ROME,UNII1R72C0ROME,1R72C0ROME,Rosavins,"b-D-Glucopyranoside, (2E)-3-phenyl-2-propenyl6-O-a-L-arabinopyranosyl-","bDGlucopyranoside, (2E)3phenyl2prope
nyl6OaLarabinopyranosyl",MEGxp0_000476,MEGxp0000476,MEGxp0-000476,"MEGxp0 000476",SCHEMBL6441835,"Rosavin, >=98 (HPLC)",ACon1_000096,ACon1000096,ACon1-000096,"ACon1 000096",CHEBI:139523,HMS3885G08,HY-
N0507,HYN0507,MFCD0342768,T3886,Rosavin}

> <pdid>
PD040078

> <targets>
{CYP3A4}

> <classes>
{Metabolism}

> <pubchem_cids>
{9823887}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    8.4489    6.5163    0.0000 C   0  0
    6.9853    6.1879    0.0000 C   0  0
    6.5368    4.7556    0.0000 C   0  0  2  0  0  0
    5.0724    4.4270    0.0000 C   0  0
    4.6239    2.9947    0.0000 C   0  0
    3.1594    2.6661    0.0000 C   0  0  1  0  0  0
    2.1436    3.7697    0.0000 C   0  0
    2.7117    1.2364    0.0000 C   0  0  1  0  0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7961   -2.9955    0.0000 C   0  0  1  0  0  0
   -9.0978   -3.7410    0.0000 C   0  0  1  0  0  0
  -10.3943   -2.9865    0.0000 C   0  0  2  0  0  0
  -10.3891   -1.4865    0.0000 C   0  0  1  0  0  0
   -9.0875   -0.7410    0.0000 C   0  0  2  0  0  0
   -7.7910   -1.4955    0.0000 O   0  0
   -9.0854    0.7599    0.0000 C   0  0
  -10.3829    1.5125    0.0000 O   0  0
  -11.6855   -0.7320    0.0000 O   0  0
  -11.6959   -3.7320    0.0000 O   0  0
   -9.1031   -5.2409    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4428    2.2431    0.0000 C   0  0
    7.5510    3.6493    0.0000 C   0  0
    7.1011    2.2183    0.0000 C   0  0
    9.0152    3.9747    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 11  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 30 32  1  1
 32 33  1  0
 29 34  1  6
 28 35  1  1
 27 36  1  6
 20 37  1  1
 12 38  1  1
  3 39  1  0
 39 40  1  0
 39 41  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23254

> <plate>
PLATE 009

> <well>
E7

> <supplier_cmpd_name>
Sitogluside

> <ctcr_id>
11791

> <supplier_cmpd_id>
T3871

> <smiles>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C(C)C

> <pd_targets>
{POLB,SRTA}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{Daucosterol,Sitogluside,"Eleutheroside A",Alexandrin,"beta-Sitosterol glucoside","betaSitosterol glucoside",Daucosterin,474-58-8,474588,Coriandrinol,BSSG,Sitoglusidum,Doursterol,Sterolin,"WA 184",bet
a-Daucosterol,betaDaucosterol,"Eleutheroside  A",UNII-U45VN859W3,UNIIU45VN859W3,EU-4906,EU4906,"AW 10",T3871}

> <pdid>
PD063025

> <targets>
{¦Á-glucosidase}

> <classes>
{Metabolism}

> <pubchem_cids>
{5742590}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 84 94  0  0  1  0            999 V2000
   -3.2895    1.0261    0.0000 C   0  0  1  0  0  0
   -4.7657    1.2923    0.0000 C   0  0  1  0  0  0
   -5.7344    0.1471    0.0000 C   0  0  1  0  0  0
   -5.2269   -1.2645    0.0000 C   0  0  2  0  0  0
   -3.7508   -1.5307    0.0000 C   0  0  1  0  0  0
   -2.7821   -0.3855    0.0000 O   0  0
   -3.2433   -2.9423    0.0000 C   0  0
   -6.1956   -2.4097    0.0000 O   0  0
   -7.2106    0.4133    0.0000 O   0  0
   -5.2733    2.7039    0.0000 O   0  0
   -2.3226    2.1740    0.0000 O   0  0
   -0.8449    1.9115    0.0000 C   0  0  1  0  0  0
    0.1231    3.0574    0.0000 C   0  0  1  0  0  0
    1.5995    2.7919    0.0000 O   0  0
    2.1078    1.3807    0.0000 C   0  0
    1.1397    0.2348    0.0000 C   0  0  1  0  0  0
   -0.3366    0.5003    0.0000 C   0  0  2  0  0  0
   -1.3028   -0.6482    0.0000 O   0  0
   -0.7922   -2.0595    0.0000 C   0  0  1  0  0  0
    0.5038   -2.8147    0.0000 C   0  0  1  0  0  0
    0.4979   -4.3147    0.0000 C   0  0  2  0  0  0
   -0.8041   -5.0596    0.0000 C   0  0  1  0  0  0
   -2.1002   -4.3044    0.0000 C   0  0  2  0  0  0
   -2.0942   -2.8044    0.0000 O   0  0
   -3.4014   -5.0524    0.0000 C   0  0
   -4.7002   -4.3003    0.0000 O   0  0
   -6.0014   -5.0482    0.0000 C   0  0  1  0  0  0
   -7.3006   -4.2984    0.0000 C   0  0  1  0  0  0
   -8.5995   -5.0486    0.0000 C   0  0  2  0  0  0
   -8.5993   -6.5486    0.0000 C   0  0  1  0  0  0
   -7.3002   -7.2984    0.0000 C   0  0  2  0  0  0
   -6.0012   -6.5483    0.0000 O   0  0
   -7.3031   -8.7993    0.0000 C   0  0
   -8.6031   -9.5476    0.0000 O   0  0
   -9.8983   -7.2988    0.0000 O   0  0
   -9.8986   -4.2988    0.0000 O   0  0
   -7.3008   -2.7984    0.0000 O   0  0
   -0.8101   -6.5596    0.0000 O   0  0
    1.7939   -5.0699    0.0000 O   0  0
    1.8050   -2.0668    0.0000 O   0  0
    3.1038   -2.8190    0.0000 C   0  0  1  0  0  0
    4.4054   -2.0734    0.0000 C   0  0  1  0  0  0
    5.7019   -2.8277    0.0000 C   0  0  2  0  0  0
    5.6969   -4.3277    0.0000 C   0  0  1  0  0  0
    4.3954   -5.0734    0.0000 C   0  0
    3.0989   -4.3190    0.0000 O   0  0
    6.9934   -5.0821    0.0000 O   0  0
    7.0035   -2.0821    0.0000 O   0  0
    4.4105   -0.5734    0.0000 O   0  0
    1.6480   -1.1764    0.0000 O   0  0
   -0.3882    4.4684    0.0000 O   0  0
   -1.8673    4.7322    0.0000 C   0  0  2  0  0  0
   -2.3351    5.9941    0.0000 C   0  0
   -3.6525    6.2304    0.0000 C   0  0  2  0  0  0
   -4.1269    7.4978    0.0000 C   0  0
   -5.4377    7.7286    0.0000 C   0  0
   -6.2939    6.7085    0.0000 C   0  0  2  0  0  0
   -5.8556    5.4379    0.0000 C   0  0  2  0  0  0
   -6.7282    4.3982    0.0000 C   0  0
   -8.0445    4.6224    0.0000 C   0  0
   -8.5134    5.8964    0.0000 C   0  0  2  0  0  0
   -9.6603    6.1234    0.0000 C   0  0  2  0  0  0
   -9.9830    7.3192    0.0000 C   0  0  2  0  0  0
   -9.8945   10.4658    0.0000 O   0  0
   -7.5861    8.5285    0.0000 C   0  0
   -7.6408    6.9361    0.0000 C   0  0  2  0  0  0
   -9.1763    8.2805    0.0000 C   0  0
  -11.3787    7.6880    0.0000 O   0  0
  -12.3190    6.6605    0.0000 C   0  0  2  0  0  0
  -11.9081    5.3573    0.0000 C   0  0
  -10.5899    5.0423    0.0000 C   0  0  1  0  0  0
   -9.1166    4.7605    0.0000 C   0  0
  -11.6185    3.9505    0.0000 O   0  0
  -13.7865    6.9806    0.0000 C   0  0
  -14.2437    8.4101    0.0000 C   0  0
  -15.7093    8.7296    0.0000 C   0  0
  -13.2346    9.5199    0.0000 C   0  0
   -4.5086    5.2103    0.0000 C   0  0  1  0  0  0
   -4.0638    3.9342    0.0000 C   0  0
   -2.7234    3.7121    0.0000 C   0  0
   -5.4766    4.0644    0.0000 C   0  0
   -6.8118    8.1162    0.0000 C   0  0
   -2.8839    7.3901    0.0000 C   0  0
   -0.8641    5.7007    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  1
  4  8  1  6
  3  9  1  1
  2 10  1  1
  1 11  1  6
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  6
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  1
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 31 33  1  6
 33 34  1  0
 30 35  1  1
 29 36  1  6
 28 37  1  1
 22 38  1  6
 21 39  1  1
 20 40  1  6
 41 40  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
 44 47  1  6
 43 48  1  1
 42 49  1  6
 16 50  1  6
 13 51  1  6
 52 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  1
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  1
 59 60  1  0
 61 60  1  6
 62 61  1  1
 62 63  1  0
 63 64  1  6
 64 65  1  0
 66 65  1  6
 66 57  1  0
 66 61  1  0
 66 67  1  0
 67 63  1  0
 63 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 62  1  0
 71 72  1  6
 71 73  1  0
 69 74  1  6
 74 75  2  3
 75 76  1  0
 75 77  1  0
 58 78  1  0
 78 54  1  0
 78 79  1  0
 79 80  1  0
 80 52  1  0
 78 81  1  1
 57 82  1  1
 53 83  1  0
 53 84  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23255

> <plate>
PLATE 009

> <well>
E8

> <supplier_cmpd_name>
Jujuboside A

> <ctcr_id>
11792

> <supplier_cmpd_id>
T3782

> <smiles>
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
)O[C@@H]1C([C@@H]2CC[C@@]3([C@H](CC[C@@H]4[C@@H]5[C@@]6(OC[C@]34C6)O[C@H](C[C@]5(C)O)C=C(C)C)[C@]2(CC1)C)C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Jujuboside A",55466-04-1,55466041,JujubosideA,C58H94O26,"Jujuboside A, >=97 (HPLC)",EBD14938,HY-N0659,HYN0659,AKOS025311230,CCG-270655,CCG270655,CS-7861,CS7861,O901,S9213,C17831,466J041,Q-100636,Q10
0636,T3782}

> <pdid>
PD065248

> <targets>
{GLU}

> <classes>
{Metabolism}

> <pubchem_cids>
{51346169}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 P   0  0
    9.0992    0.7496    0.0000 O   0  0
    9.0989   -0.7502    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
    5.2030   -1.5008    0.0000 C   0  0
    6.5032   -2.2490    0.0000 O   0  0
    3.9053   -2.2531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23256

> <plate>
PLATE 009

> <well>
E9

> <supplier_cmpd_name>
2-PMPA

> <ctcr_id>
11793

> <supplier_cmpd_id>
T3440

> <smiles>
C(CC(=O)O)C(CP(=O)(O)O)C(=O)O

> <pd_targets>
{FOLH1,NAALAD2}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MH clan","Metallo protease M28 family","Metallo protease M28B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MH: Metallo (M) Peptidases","M28: Aminopeptidase Y"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Aspartate and asparagine metabolism"}

> <broad_targets>
{FOLH1}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{PMP,"2-(phosphonomethyl)pentanedioic acid","2(phosphonomethyl)pentanedioic acid",173039-10-6,173039106,2-PMPA,2PMPA,PMPA(NAALADaseinhibitor),"PMPA (NAALADase inhibitor)","PMPA free acid","2-(PHOSPHON
OMETHYL)-PENTANEDIOIC ACID","2(PHOSPHONOMETHYL)PENTANEDIOIC ACID",CHEMBL47009,"173039-10-6 (free acid)","173039106 (free acid)",2-PMPA(NAALADaseinhibitor),2PMPA(NAALADaseinhibitor),SCHEMBL383173,T3440
}

> <pdid>
PD021913

> <targets>
{GCPII}

> <classes>
{Metabolism}

> <pubchem_cids>
{10130754}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5135    8.2356    0.0000 C   0  0
   -6.6588    9.7158    0.0000 O   0  0
   -8.1276   10.0203    0.0000 C   0  0
   -8.8710    8.7174    0.0000 N   0  0
   -7.8617    7.6078    0.0000 C   0  0
   -3.9169    9.7451    0.0000 O   0  0
   -2.6194   10.4978    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    5.3273   -7.4917    0.0000 C   0  0
    6.7945   -7.8036    0.0000 O   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 17 26  1  0
 26 27  1  0
  1 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23257

> <plate>
PLATE 009

> <well>
E10

> <supplier_cmpd_name>
Merimepodib

> <ctcr_id>
11794

> <supplier_cmpd_id>
T3444

> <smiles>
C(=O)(NCc1cc(ccc1)NC(=O)Nc1cc(c(cc1)c1ocnc1)OC)O[C@@H]1COCC1

> <pd_targets>
{IMPDH2,IMPDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","Potential therapeutics for SARS"}

> <broad_targets>
{IMPDH1}

> <broad_moa>
{"inosine monophosphate dehydrogenase inhibitor"}

> <synonyms>
{Merimepodib,198821-22-6,198821226,VX-497,VX497,MMPD,UNII-2ZL2BA06FU,UNII2ZL2BA06FU,2ZL2BA06FU,VI-21497,VI21497,CHEMBL304087,"VI-21,497","VI21,497","MERIMEPODIB, VI-21497, VX-497","MERIMEPODIB, VI2149
7, VX497",C23H24N4O6,"Vx 497","Merimepodib (USAN:INN)",Merimebodib,"Merimepodib (USAN/INN)",SCHEMBL329922,GTPL10741,DT,T3444}

> <pdid>
PD008706

> <targets>
{Antiviral,IMPDH,HBV,HCV}

> <classes>
{Immunology/Inflammation,Metabolism,Anti-infection}

> <pubchem_cids>
{153241}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    3.8993   -2.7516    0.0000 C   0  0
    3.9005   -5.2525    0.0000 C   0  0
    5.1995   -6.0025    0.0000 O   0  0
    2.6017   -6.0029    0.0000 O   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.4651   -2.0000    0.0000 O   0  0
    3.8976   -0.7500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2961    5.2539    0.0000 C   0  0
    2.5935    6.0066    0.0000 N   0  0
   -0.0043    6.0017    0.0000 N   0  0
   -3.8971    0.7500    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23258

> <plate>
PLATE 009

> <well>
E11

> <supplier_cmpd_name>
UK-371804

> <ctcr_id>
11795

> <supplier_cmpd_id>
T3442

> <smiles>
CC(C)(C(=O)O)NS(=O)(=O)c1cc2c(cc1)c(cnc2NC(=N)N)Cl

> <pd_targets>
{PLAT,PLAU,PLG}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Hemostasis,"Signaling by Receptor Tyrosine Kinases","Innate Immune System","Platelet activation","signaling and aggregation","Signaling by PDGF","Neutrophil degr
anulation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K37180,UK-371804,UK371804,256477-09-5,256477095,"256477-09-5 (free base)","256477095 (free base)","substituted glycine deriv. 26",CHEMBL227421,SCHEMBL6434177,BDBM16152,BCP19928,EX-A1281,EXA1281,ZINC1
4960788,CS-6457,CS6457,HY-101214,HY101214,"2-((4-chloro-1-guanidinoisoquinoline)-7-sulfonamido)-2-methylpropanoic acid","2((4chloro1guanidinoisoquinoline)7sulfonamido)2methylpropanoic acid",T3442}

> <pdid>
PD063684

> <targets>
{uPA,PAI-1}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9952109}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7851   -3.0144    0.0000 C   0  0
   -9.0811   -3.7698    0.0000 F   0  0
   -6.4832   -3.7595    0.0000 F   0  0
   -7.7792   -4.5144    0.0000 F   0  0
   -7.8059    2.9863    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
  4 20  1  0
 20 21  1  0
 21  1  1  0
  1 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23259

> <plate>
PLATE 009

> <well>
F2

> <supplier_cmpd_name>
ML348

> <ctcr_id>
11796

> <supplier_cmpd_id>
T3439

> <smiles>
N1(CCN(CC(=O)Nc2c(ccc(c2)C(F)(F)F)Cl)CC1)C(=O)c1ccco1

> <pd_targets>
{LYPLA1,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Protease,Oxidoreductase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"MAPK family signaling cascades","Biological oxidations","MAPK1/MAPK3 signaling","Phase I - Functionalization of compounds","RAF/MAP kinase cascade","Ethanol oxidatio
n","RAS processing"}

> <broad_targets>
{LYPLA1}

> <broad_moa>
{"lysophospholipase inhibitor"}

> <synonyms>
{ML348,899713-86-1,899713861,"ML 348",GNF-Pf-1127,GNFPf1127,SMR000033454,SR-01000595170,SR01000595170,ML-348,MLS000047443,MLS004819989,CHEMBL600764,AOB2363,BDBM207991,HMS2296O04,BCP18861,EX-A1091,EXA1
091,MFCD05123530,s6564,STL419865,ZINC53193522,AKOS002133531,ML-348(ML348),ML348(ML348),CS-5993,CS5993,MCULE-2241,MCULE2241,T3439}

> <pdid>
PD015834

> <targets>
{LYPLA1}

> <classes>
{Others}

> <pubchem_cids>
{3238952}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    9.6933   -4.1283    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3221   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.2568    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    5.5263    4.9023    0.0000 O   0  0
    6.9841    5.2554    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 15 16  2  0
 13 17  1  0
  8 18  1  0
 18 19  1  0
 19  6  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23260

> <plate>
PLATE 009

> <well>
F3

> <supplier_cmpd_name>
VER-49009

> <ctcr_id>
7944

> <supplier_cmpd_id>
T3454

> <smiles>
CCNC(=O)C1=C(C(=C2C=C(Cl)C(=CC2=O)O)NN1)c3ccc(OC)cc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VER-49009,S7458}

> <pdid>
PD056102

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{49830986}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 42 43  0  0  1  0            999 V2000
    2.8240    4.8530    0.0000 C   0  0
    4.1217    4.1006    0.0000 O   0  0
    4.1200    2.6000    0.0000 C   0  0  1  0  0  0
    2.8100    1.8400    0.0000 C   0  0
    1.5100    2.6000    0.0000 C   0  0  2  0  0  0
    1.5125    4.1000    0.0000 C   0  0
    0.2000    1.8400    0.0000 C   0  0
   -1.0900    2.6000    0.0000 C   0  0
   -1.0900    4.1100    0.0000 C   0  0
    0.2067    4.8655    0.0000 N   0  0
    0.2017    6.3663    0.0000 C   0  0
    1.4984    7.1219    0.0000 C   0  0
    1.4934    8.6219    0.0000 C   0  0
   -2.4000    4.8600    0.0000 C   0  0
   -2.4025    6.3600    0.0000 O   0  0
   -3.7000    4.1100    0.0000 C   0  0
   -3.7000    2.6000    0.0000 C   0  0
   -5.0100    1.8400    0.0000 N   0  0
   -5.0100    0.3400    0.0000 C   0  0
   -6.3055   -0.4161    0.0000 O   0  0
   -3.7000   -0.4000    0.0000 C   0  0
   -3.2700   -2.0600    0.0000 C   0  0
   -5.2487   -2.9872    0.0000 C   0  0
    0.2000   -2.6700    0.0000 C   0  0
    1.5100   -1.9100    0.0000 C   0  0  2  0  0  0
    1.5117   -0.4094    0.0000 O   0  0
    0.2140    0.3430    0.0000 C   0  0
    2.8100   -2.6700    0.0000 C   0  0  1  0  0  0
    2.8021   -4.1706    0.0000 O   0  0
    1.4989   -4.9150    0.0000 C   0  0
    1.4909   -6.4149    0.0000 O   0  0
    0.2036   -4.1585    0.0000 N   0  0
    4.1200   -1.9100    0.0000 C   0  0
    4.1200   -0.4000    0.0000 C   0  0
    5.4200    0.3400    0.0000 C   0  0  2  0  0  0
    6.7167   -0.4140    0.0000 C   0  0
    5.4200    1.8400    0.0000 C   0  0  1  0  0  0
    6.7211    2.5865    0.0000 O   0  0
    5.4198   -2.6586    0.0000 C   0  0
   -2.9070    0.2092    0.0000 C   0  0
   -2.4000    1.8400    0.0000 C   0  0
   -2.4017    0.8400    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37  3  1  0
 37 38  1  6
 33 39  1  0
 21 40  1  0
 17 41  1  0
 41  8  1  0
 41 42  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23261

> <plate>
PLATE 009

> <well>
F4

> <supplier_cmpd_name>
Tanespimycin

> <ctcr_id>
7841

> <supplier_cmpd_id>
T6290

> <smiles>
CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)C2=O

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,LMNA,MAPT,HSP82,HSC82,HSP90B1,ABL1,BCR,ERBB2,MET}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Other nuclear protein","Other membrane protein",Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","TK protein kinase group","Atypical pr
otein kinase BCR family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Heat shock proteins","Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) 
receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System","Immune System","Developmental Biology",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Transmission across Chemical Synapses","Cyt
okine Signaling in Immune system","Nervous system development","Mitotic G2-G2/M phases","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling pro
teins.","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Axon guidance","G2/M Transition","Mitotic Metaphase and Anaphase","Activation of NMDA r
eceptors and postsynaptic events","Interleukin-4 and Interleukin-13 signaling","Semaphorin interactions","Centrosome maturation","The role of GTSE1 in G2/M progression after G2 checkpoint","Mitotic An
aphase","Post NMDA receptor activation events","Sema4D in semaphorin signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassembl
y","Activation of AMPK downstream of NMDARs","Sema4D induced cell migration and growth-cone collapse","Sema4D mediated inhibition of cell attachment and migration","Loss of Nlp from mitotic centrosome
s","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HSP90AA1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{SCHEMBL16226292,ZINC100208476,SW219302-1,SW2193021,T6290,S1141,Tanespimycin,"17-AAG (Tanespimycin)"}

> <pdid>
PD003314

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{46907555}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -2.5983   -3.0004    0.0000 N   0  0
   -3.8983   -0.7513    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23262

> <plate>
PLATE 009

> <well>
F5

> <supplier_cmpd_name>
Dichlorphenamide

> <ctcr_id>
2246

> <supplier_cmpd_id>
T6469

> <smiles>
N[S](=O)(=O)c1cc(Cl)c(Cl)c(c1)[S](N)(=O)=O

> <pd_targets>
{CA12,CA6,CA1,CA2,CA5A,CA5B,CA9,CA4,CA7,CA14,CA15,MTCA2,CA13,MTCA1,NCE103,CYNT,LMNA,1272966,CA3}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Lyase}

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

> <pathway_reactome>
{Metabolism,"Immune System","Transport of small molecules","Cellular responses to external stimuli","Cell Cycle","Reversible hydration of carbon dioxide","Cytokine Signaling in Immune system","O2/CO2 
exchange in erythrocytes","Cellular responses to stress",Mitotic,"Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Cellular response to hypoxia","M Phase","Interleu
kin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Mitotic Metaphase and Anaphase","Interleukin-12 signaling","Mitotic Anaphase","Gene and protein expression by JAK-
STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CA1,CA12,CA2,CA4,CA7}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{RESTW80,dichlorphenamide,Diclofenamide,120-97-8,120978,"4,5-dichlorobenzene-1,3-disulfonamide","4,5dichlorobenzene1,3disulfonamide",Dichlofenamide,Dichlorophenamide,Daranide,Antidrasi,Dichlorphenamid
,Glauconide,Glaucol,Oratrol,"1,3-Benzenedisulfonamide, 4,5-dichloro-","1,3Benzenedisulfonamide, 4,5dichloro",Diclofenamida,Diclofenamidu,T6469,Prestw-809,Dichlorphenamide}

> <pdid>
PD009781

> <targets>
{Carbonic Anhydrase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{3038}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  2  0  0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8847   -8.2572    0.0000 C   0  0
    3.8794   -9.7572    0.0000 O   0  0
    2.5880   -7.5031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23263

> <plate>
PLATE 009

> <well>
F6

> <supplier_cmpd_name>
Bestatin hydrochloride

> <ctcr_id>
728

> <supplier_cmpd_id>
T3529

> <smiles>
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O

> <pd_targets>
{ANPEP,LNPEP,LAP3,NPEPPS,LTA4H,MMP2,RNPEP,SLC15A2,LMNA,APEX1,PMP22,NPSR1,ERAP1,MAPT,GAA,LEF,BLM}

> <pathway_gtopdb>
{Enzyme,Transporter,"Other nuclear protein","Unclassified protein","Membrane receptor","Other cytosolic protein",Protease,"Electrochemical transporter","Family A G protein-coupled receptor",Hydrolase,
"Metallo protease","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Metallo protease MAE clan","Metallo protease MF clan","Metallo protease MAM clan","Metallo protease MH clan"
,"SLC15 family of peptide transporters","Short peptide receptor (family A GPCR)","Metallo protease M1 family","Metallo protease M17 family","Metallo protease M10A subfamily","Metallo protease M28 fami
ly","Neuropeptide receptor","Metallo protease M34 family","Metallo protease M28A subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Peptidases and proteinases","SLC superfamily of solute carriers","G protein-coupled receptors","3.2.1.- Glycosidases","MA: Metallo (M) Peptidases","MF: Metallo (M) Pep
tidases","SLC15 family of peptide transporters","Neuropeptide S receptor","M1: Aminopeptidase N","M17: Leucyl aminopeptidase","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Immune System",Metabolism,"Developmental Biology","Transport of small molecules","Cell Cycle","DNA Repair",Disease,"Neuronal System","Innate Immune System","Adaptive Immune System","Metabolism of li
pids","Nervous system development","SLC-mediated transmembrane transport",Mitotic,"Base Excision Repair","Infectious disease","Transmission across Chemical Synapses","Diseases of metabolism","Neutroph
il degranulation","Class I MHC mediated antigen processing & presentation","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Transport of inorganic cations/anions and amino 
acids/oligopeptides","M Phase","Resolution of Abasic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania infection","Neurotransmitter receptors and postsynap
tic signal transmission","Diseases of carbohydrate metabolism","Uptake and actions of bacterial toxins","Antigen processing-Cross presentation","Antigen processing: Ubiquitination & Proteasome degrada
tion","Biosynthesis of DHA-derived SPMs","EPH-Ephrin signaling","Proton/oligopeptide cotransporters","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacem
ent pathway","Leishmania parasite growth and survival","Antigen Presentation: Folding","assembly and peptide loading of class I MHC","Activation of NMDA receptors and postsynaptic events","Glycogen st
orage diseases","Uptake and function of anthrax toxins","Endosomal/Vacuolar pathway","Biosynthesis of aspirin-triggered D-series resolvins","EPH-ephrin mediated repulsion of cells","Mitotic Anaphase",
"PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","N
uclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation","DNA Double-Stran
d Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand
 Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{LTA4H,RNPEP}

> <broad_moa>
{"leukotriene synthesis inhibitor"}

> <synonyms>
{BRD-K59574735-001-05-0,BRDK59574735001050,Q10909912,Bestatin,Ubenimex,58970-76-6,58970766,"(S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid","(S)2((2S,3R)3amino2hydroxy4phe
nylbutanamido)4methylpentanoic acid","Ubenimex (Bestatin)",UNII-I0J33N5627,UNIII0J33N5627,"N-((2S,3R)-3-Amino-2-hydroxy-4-phenylbutyryl)-L-leucine","N((2S,3R)3Amino2hydroxy4phenylbutyryl)Lleucine",MFC
D00,T1257,T3529,SAM001246806,"Bestatin hydrochloride",CPD000059165}

> <pdid>
PD003128

> <targets>
{Aminopeptidase,Antibiotic,Bacterial}

> <classes>
{Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{72172,6992132}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 29  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  5
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 Cl  0  0
    7.6950   -2.2546    0.0000 C   0  0
    8.9943   -1.5050    0.0000 N   0  3
    8.9943   -0.0050    0.0000 C   0  0
    7.6954   -0.7548    0.0000 C   0  0
   10.2943   -2.2550    0.0000 C   0  0
   11.5943   -1.5050    0.0000 C   0  0
   12.8936   -2.2546    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
M  CHG  2   6  -1  24   1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23264

> <plate>
PLATE 009

> <well>
F7

> <supplier_cmpd_name>
Choline Fenofibrate

> <ctcr_id>
11254

> <supplier_cmpd_id>
T3941

> <smiles>
CC(C)(C(=O)[O-])Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl.C[N+](C)(C)CCO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Choline Fenofibrate;ABT-335","Choline Fenofibrate;ABT335",CHEMBL1201745,"Choline fenofibrate",856676-23-8,856676238,Trilipix,UNII-4BMH7IZT98,UNII4BMH7IZT98,ABT-335,ABT335,4BMH7IZT98,"ABT 335","Choli
ne fenofibrate (ABT-335)","Choline fenofibrate (ABT335)","Fenofibrate de choline","Fenofibric acid choline salt","Choline feno",T3941,"Choline Fenofibrate"}

> <pdid>

> <targets>
{P450,PPAR,COX}

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

> <pubchem_cids>
{11350701}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    3.2676   -2.7548    0.0000 C   0  0
    4.0197   -1.4569    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 Br  0  0
   -1.6216    3.9790    0.0000 S   0  0
   -1.9268    5.4485    0.0000 C   0  0
   -0.8074    6.4483    0.0000 C   0  0
   -1.1124    7.9169    0.0000 O   0  0
    0.6171    5.9785    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23265

> <plate>
PLATE 009

> <well>
F8

> <supplier_cmpd_name>
Lesinurad

> <ctcr_id>
11255

> <supplier_cmpd_id>
T6875

> <smiles>
C1CC1c1ccc(c2ccccc12)n1c(nnc1Br)SCC(=O)O

> <pd_targets>
{CYP2C19,SLC22A12,CYP2C9,CYP1A2,CYP3A4,CYP2D6,SLC22A11}

> <pathway_gtopdb>
{Enzyme,Transporter,"Cytochrome P450","Electrochemical transporter","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P4
50 family 2C","SLC22 family of organic cation and anion transporters","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 2C19","Cytochrome P450 2C9","
Cytochrome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","SLC superfamily of solute carriers","CYP2 family: drug metabolising subset","SLC22 family of organic cation and anion transporters","CYP1 family","CYP3 family"
,"Urate transporter","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Biological oxidations","SLC-mediated transmembrane transport","Metabolism of lipids","Phase I - Functionalization of compounds","Transport of bile salts and
 organic acids","metal ions and amine compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","Organic cation/anion/zwitterion transport",
"Biosynthesis of DHA-derived SPMs",Xenobiotics,"Organic anion transport","Biosynthesis of maresins","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis 
of maresin-like SPMs"}

> <broad_targets>
{SLC22A12}

> <broad_moa>
{"uric acid diuretic"}

> <synonyms>
{LESINURAD,878672-00-5,878672005,RDEA594,"RDEA 594",Zurampic,RDEA-594,UNII-09ERP08I3W,UNII09ERP08I3W,"Lesinurad free acid",UNII-Q59CAT99RS,UNIIQ59CAT99RS,Q59CAT99RS,UNII-73WY698HZ7,UNII73WY698HZ7,09ER
P08I3W,73WY698HZ7,"878672-00-5 (free acid)","878672005 (free acid)",C17H14BrN3O2S,"Lesinurad (USAN:INN)",Lesurinad,T6875,Lesinurad}

> <pdid>
PD016170

> <targets>
{OAT1,OAT3}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{53465279}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 54 58  0  0  0  0            999 V2000
   11.5079    4.8055    0.0000 C   0  0
   10.0156    4.6534    0.0000 C   0  0
    9.1382    5.8700    0.0000 C   0  0
    9.4010    3.2871    0.0000 C   0  0
    7.9333    2.9777    0.0000 N   0  0
    7.7928    1.4971    0.0000 C   0  0
    6.4933    0.7463    0.0000 C   0  0
    6.4928   -0.7545    0.0000 N   0  0
    7.7919   -1.5045    0.0000 C   0  0
    5.1933   -1.5053    0.0000 C   0  0
    3.8943   -0.7553    0.0000 O   0  0
    5.1929   -3.0062    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8929   -5.2578    0.0000 C   0  0
    5.1919   -6.0078    0.0000 O   0  0
    2.5934   -6.0086    0.0000 N   0  0
    2.5929   -7.5095    0.0000 C   0  0
    1.2934   -8.2603    0.0000 C   0  0
    1.2929   -9.7611    0.0000 C   0  0
   -0.0066  -10.5119    0.0000 C   0  0
   -1.3079   -9.7642    0.0000 C   0  0
   -1.3120   -8.2634    0.0000 C   0  0
   -2.6115   -7.5141    0.0000 C   0  0
   -2.6125   -6.0141    0.0000 C   0  0
   -1.3139   -5.2633    0.0000 C   0  0
   -0.0144   -6.0124    0.0000 C   0  0
   -0.0134   -7.5124    0.0000 C   0  0
   -0.0071  -12.0128    0.0000 N   0  0
   -1.3066  -12.7636    0.0000 C   0  0
   -2.6056  -12.0136    0.0000 O   0  0
   -1.3071  -14.2644    0.0000 O   0  0
   -2.6066  -15.0153    0.0000 C   0  0
   -2.6071  -16.5161    0.0000 C   0  0
   -3.8191  -17.3780    0.0000 C   0  0
   -3.3531  -18.8038    0.0000 N   0  0
   -1.8531  -18.8012    0.0000 C   0  0
   -1.3920  -17.3738    0.0000 S   0  0
    3.8911   -8.2626    0.0000 C   0  0
    3.8890   -9.7634    0.0000 C   0  0
    5.1854  -10.5180    0.0000 C   0  0
    5.1802  -12.0180    0.0000 C   0  0
    3.8786  -12.7635    0.0000 C   0  0
    2.5821  -12.0090    0.0000 C   0  0
    2.5873  -10.5090    0.0000 C   0  0
    9.1431    0.8737    0.0000 C   0  0
   10.1488    1.9867    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 41  1  0
 25 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
  6 53  2  0
 53 54  1  0
 54  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23266

> <plate>
PLATE 009

> <well>
F9

> <supplier_cmpd_name>
Cobicistat

> <ctcr_id>
427

> <supplier_cmpd_id>
T6246

> <smiles>
CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5)cs1

> <pd_targets>
{CYP3A4,CYP2D6,CYP3A43,CYP3A5,CYP3A7}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Cy
tochrome P450 - arranged by substrate type","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{CYP3A4,CYP3A43,CYP3A5,CYP3A7}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{Cobicistat(GS-9350),Cobicistat(GS9350),SCHEMBL2736053,HMS3651B08,AK174896,S-7665,S7665,T6246,S2900,Cobicistat,"Cobicistat (GS-9350)"}

> <pdid>
PD009147

> <targets>
{"P450 (e.g. CYP17)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{24950485}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    6.5151   -8.2330    0.0000 O   0  0
    7.8104   -7.4767    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23267

> <plate>
PLATE 009

> <well>
F10

> <supplier_cmpd_name>
ML346

> <ctcr_id>
11797

> <supplier_cmpd_id>
T3594

> <smiles>
O=C1NC(=O)NC(=O)C1=C/C=C/c1ccc(OC)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML346,100872-83-1,100872831,"(E)-5-(3-(4-methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione","(E)5(3(4methoxyphenyl)allylidene)pyrimidine2,4,6(1H,3H,5H)trione",SR-01000219514,SR01000219514,ML
-346,MLS004711999,SCHEMBL13317556,ZINC244844,BCP24914,s6568,STK979935,AKOS000353643,"CID 767276",CS-4929,CS4929,HY-18669,HY18669,SMR003474944,AB00096415-01,AB0009641501,T3594}

> <pdid>
PD015836

> <targets>
{HSP70}

> <classes>
{"Cytoskeletal Signaling",Metabolism}

> <pubchem_cids>
{767276}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1931   -1.5094    0.0000 C   0  0
   -5.1885   -3.0094    0.0000 C   0  0
   -3.8871   -3.7554    0.0000 C   0  0
   -3.8824   -5.2554    0.0000 O   0  0
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.3382    2.9741    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -7.5554    1.9869    0.0000 S   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -6.8550   -0.5950    0.0000 C   0  0
   -5.7343   -1.5920    0.0000 O   0  0
   -8.2786   -1.0675    0.0000 O   0  0
   -7.4148    4.6546    0.0000 C   0  0
   -8.0253    6.0257    0.0000 C   0  0
   -8.6358    7.3967    0.0000 C   0  0
   -7.7549    8.6108    0.0000 C   0  0
  -10.1276    7.5530    0.0000 C   0  0
   -9.2465    8.7668    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  0
 26 27  3  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23268

> <plate>
PLATE 009

> <well>
F11

> <supplier_cmpd_name>
Lomibuvir

> <ctcr_id>
2675

> <supplier_cmpd_id>
T6729

> <smiles>
CC1CCC(CC1)C(=O)N(C2CCC(O)CC2)c3cc(sc3C(O)=O)C#CC(C)(C)C

> <pd_targets>
{NS5B,NS5A}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{"X222 (VCH222",LOMIBUVIR,Lomibuvir,VX-222,VX222,1026785-59-0,1026785590,1026785-55-6,1026785556,VCH-222,VCH222,"VX-222 (VCH-222, Lomibuvir)","VX222 (VCH222, Lomibuvir)",UNII-37L2LF4A2D,UNII37L2LF4A2D
,"VX 222","Lomibuvir (VX-222, VCH-222)","Lomibuvir (VX222, VCH222)",37L2LF4A2D,CHEMBL3039503,"1026785-55-6 (or 1026785-59-0)","1026785556 (or 1026785590)","Lomibuvir (USAN:INN)",V,T6729,S1480}

> <pdid>
PD011174

> <targets>
{"HCV Protease"}

> <classes>
{Proteases}

> <pubchem_cids>
{24798764}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1984   -5.9978    0.0000 C   0  0
   -5.2010   -7.4978    0.0000 O   0  0
   -6.4971   -5.2455    0.0000 N   0  0
   -7.7984   -5.9933    0.0000 C   0  0
   -9.0971   -5.2410    0.0000 C   0  0
   -9.0919   -3.7410    0.0000 C   0  0
  -10.3884   -2.9865    0.0000 C   0  0
  -11.6900   -3.7320    0.0000 C   0  0
  -12.9865   -2.9775    0.0000 F   0  0
  -11.6952   -5.2320    0.0000 C   0  0
  -10.3987   -5.9865    0.0000 C   0  0
  -10.4040   -7.4865    0.0000 F   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 O   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -6.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26  8  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29  2  1  0
 29  6  1  0
 25 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23269

> <plate>
PLATE 009

> <well>
G2

> <supplier_cmpd_name>
Dolutegravir

> <ctcr_id>
7592

> <supplier_cmpd_id>
T6198

> <smiles>
CC1CCOC2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N12)O

> <pd_targets>
{ABCG2,CYP3A4,SIGMAR1,TMEM97,POL,SLC22A2,SLC18A3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor","Unclassified protein",Hydrolase,"Primary active transporter","Cytochrome P450","Electrochemical transporter","ATP-binding cassette","Cytochrome P450 family 3",
"SLC superfamily of solute carriers","ABCG subfamily","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","SLC18 family of vesicular amine transporters","Cytochrome P45
0 3A4"}

> <pathway_chembl>
{Transporters,Enzymes,"Other protein targets","ATP-binding cassette transporter family","Cytochrome P450","Sigma receptors","SLC superfamily of solute carriers","ABCG subfamily","CYP3 family","SLC22 f
amily of organic cation and anion transporters","SLC18 family of vesicular amine transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Neuronal System","Abacavir transport and metabolism","Metabolism of lipids","Infectious disease","SLC-mediated transmembrane transport","Transmissio
n across Chemical Synapses","Abacavir transmembrane transport","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Transport of bile salts and organic acids","metal ions
 and amine compounds","Neurotransmitter release cycle","Biosynthesis of DHA-derived SPMs","Potential therapeutics for SARS","Organic cation/anion/zwitterion transport","Acetylcholine Neurotransmitter 
Release Cycle","Biosynthesis of maresins","Organic cation transport","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{CYP3A4,CYP3A5,CYP3A7,POU2F2,UGT1A1}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{FGD6SPP2VH,UNII-FGD6SPP2VH,UNIIFGD6SPP2VH,"Dolutegravir S,S-isomer","Dolutegravir S,Sisomer",CHEMBL4303416,SCHEMBL16440366,ZINC147965934,SW219312-1,SW2193121,1357289-37-2,1357289372,T6198,S2667,Dolut
egravir,"Dolutegravir (GSK1349572)"}

> <pdid>
PD009167

> <targets>
{Integrase}

> <classes>
{}

> <pubchem_cids>
{117853645}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
   13.5422   -0.2095    0.0000 Cl  0  0
    0.3470    3.9090    0.0000 C   0  0
    1.8104    3.5799    0.0000 C   0  0
    2.2582    2.1474    0.0000 O   0  0
    3.7225    1.8180    0.0000 C   0  0
    4.7389    2.9212    0.0000 O   0  0
    4.1703    0.3856    0.0000 C   0  0  2  0  0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    8.1173    0.8252    0.0000 C   0  0
    9.1376    1.9248    0.0000 C   0  0
   10.6000    1.5910    0.0000 C   0  0
   11.0422    0.1577    0.0000 C   0  0
   10.0219   -0.9419    0.0000 C   0  0
    8.5595   -0.6081    0.0000 C   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 S   0  0
   -1.3515    1.0777    0.0000 C   0  0  1  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4048   -2.9100    0.0000 C   0  0
   -2.9016   -3.0201    0.0000 C   0  0
   -3.7444   -1.7793    0.0000 O   0  0
   -3.5552   -4.3702    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
   -2.5248    2.0134    0.0000 C   0  0
   -3.9335    1.5249    0.0000 S   0  0
   -4.8253    2.7310    0.0000 C   0  0
   -3.9538    3.9519    0.0000 C   0  0
   -2.5234    3.5003    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 17  1  0
 27 28  2  0
 20 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23270

> <plate>
PLATE 009

> <well>
G3

> <supplier_cmpd_name>
Temocapril HCl

> <ctcr_id>
7165

> <supplier_cmpd_id>
T6698

> <smiles>
Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CS[C@@H](CN(CC(O)=O)C2=O)c3sccc3

> <pd_targets>
{ACE}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Metabolism of Angiotensinogen to Angiotensins"}

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{110221-44-8,110221448,"110221 44 8","Temocapril HCl",CS-622,CS622,"CS 622","Temocapril (hydrochloride)",UNII-8G820I95VP,UNII8G820I95VP,"UNII 8G820I95VP",8G820I95VP,NCGC00181345-01,NCGC0018134501,"NCG
C00181345 01",Acecol,DSSTox_CID_26914,DSSToxCID26914,DSSTox-CID-26914,"DSSTox CID 26914",DSSTox_RID_82012,DSSToxRID82012,DSSTox-RID-82012,"DSSTox RID 82012",DSSTox_GSID_46914,DSSToxGSID46914,DSSTox-GS
ID-46914,"DSSTox GSID 46914","Acecol (TN)",CAS-110221-44-8,CAS110221448,"CAS 110221 44 8","Temocapril hydr",T6698,S2099}

> <pdid>
PD013810

> <targets>
{RAAS}

> <classes>
{}

> <pubchem_cids>
{443873}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 53 56  0  0  1  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 N   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4939    0.7411    0.0000 O   0  0
   -6.4894   -0.7597    0.0000 C   0  0  1  0  0  0
   -5.1887   -1.5084    0.0000 C   0  0
   -5.1868   -2.5084    0.0000 F   0  0
   -3.8883   -2.2562    0.0000 F   0  0
   -3.8908   -0.7564    0.0000 F   0  0
   -7.7864   -1.5148    0.0000 C   0  0
   -7.7841   -3.0149    0.0000 C   0  0
   -9.0819   -3.7670    0.0000 C   0  0
  -10.3821   -3.0191    0.0000 C   0  0
  -10.3846   -1.5191    0.0000 C   0  0
   -9.0867   -0.7670    0.0000 C   0  0
  -11.6800   -3.7711    0.0000 Cl  0  0
   -6.4832   -3.7632    0.0000 N   0  0
   -5.1318   -3.1421    0.0000 N   0  0
   -4.1281   -4.2568    0.0000 C   0  0
   -4.8781   -5.5559    0.0000 C   0  0
   -6.3453   -5.2440    0.0000 C   0  0
   -2.6363   -4.1000    0.0000 C   0  0
   -3.9038    5.2484    0.0000 N   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 C   0  0
   12.8846   -4.1337    0.0000 C   0  0
   14.1820   -4.8863    0.0000 O   0  0
   12.8867   -2.6329    0.0000 C   0  0
   11.5885   -1.8798    0.0000 N   0  0
   11.5906   -0.3789    0.0000 C   0  0
   12.8910    0.3688    0.0000 O   0  0
   10.2924    0.3741    0.0000 C   0  0
   10.2924    1.8741    0.0000 C   0  0
    8.9934    2.6241    0.0000 C   0  0
    7.6943    1.8741    0.0000 C   0  0
    7.6943    0.3741    0.0000 C   0  0
    8.9934   -0.3759    0.0000 C   0  0
   11.5842   -4.8814    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 31  1  0
 33 36  1  0
 14 37  1  0
  1 38  1  0
 38 39  1  0
 39 40  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 41 53  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23271

> <plate>
PLATE 009

> <well>
G4

> <supplier_cmpd_name>
Telotristat Etiprate

> <ctcr_id>
11798

> <supplier_cmpd_id>
T6044

> <smiles>
C(=O)([C@@H](N)Cc1ccc(cc1)c1nc(nc(c1)O[C@@H](C(F)(F)F)c1c(cc(cc1)Cl)n1nc(cc1)C)N)OCC.C(=O)(CNC(=O)c1ccccc1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AC-30898,AC30898,"Telotristat etiprate",1137608-69-5,1137608695,"LX1606 Hippurate",UNII-3T25U84H4U,UNII3T25U84H4U,"LX1032 hippurate","LX 1606 Hippurate","1137608-69-5 (etiprate)","1137608695 (etiprat
e)","Telotristat etiprate (USAN)",3T25U84H4U,"Telotristat Etiprate (LX 1606 Hippurate)",LX,T6044,"Telotristat Etiprate"}

> <pdid>

> <targets>
{"Tryptophan hydroxylase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{25253377}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 O   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
  5 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23272

> <plate>
PLATE 009

> <well>
G5

> <supplier_cmpd_name>
Loureirin B

> <ctcr_id>
11799

> <supplier_cmpd_id>
T3876

> <smiles>
COc1cc(c(c(c1)OC)CCC(=O)c1ccc(cc1)O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Loureirin B",119425-90-0,119425900,"1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-1-one","1(4hydroxyphenyl)3(2,4,6trimethoxyphenyl)propan1one",UNII-P47L69798O,UNIIP47L69798O,LOUREIRIN-B,LOURE
IRINB,P47L69798O,"1-Propanone, 1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)-","1Propanone, 1(4hydroxyphenyl)3(2,4,6trimethoxyphenyl)",Propan-1-one,Propan1one,1-(4-hydroxyphenyl)-3-(2,1(4hydroxypheny
l)3(2,4,6-trimethoxyp,6trimethoxyp,T3876}

> <pdid>
PD065079

> <targets>
{ERK,JNK,PAI-1,Potassium Channel}

> <classes>
{MAPK,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Stem Cells,MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{189670}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   11.9152    5.0440    0.0000 N   0  0
   11.0702    3.8046    0.0000 C   0  0
   11.7211    2.4532    0.0000 C   0  0
   10.8761    1.2138    0.0000 C   0  0
    9.3803    1.3259    0.0000 C   0  0
    8.7295    2.6773    0.0000 C   0  0
    9.5744    3.9167    0.0000 C   0  0
    7.2328    2.7895    0.0000 S   0  0
    6.5824    4.1411    0.0000 O   0  0
    8.0780    4.0287    0.0000 O   0  0
    6.3855    1.5484    0.0000 N   0  0
    7.1347    0.2489    0.0000 C   0  0
    6.5858   -1.1471    0.0000 C   0  0
    5.1522   -1.5883    0.0000 C   0  0
    3.8990   -0.7508    0.0000 N   0  0
    3.8022    0.7533    0.0000 C   0  0
    4.9024    1.7729    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 15 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  2  0
 30 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23273

> <plate>
PLATE 009

> <well>
G6

> <supplier_cmpd_name>
DASA-58

> <ctcr_id>
8257

> <supplier_cmpd_id>
T6816

> <smiles>
Nc1cccc(c1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3

> <pd_targets>
{PKM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ASA5,DASA-58,DASA58,1203494-49-8,1203494498,CHEMBL1089334,ML203,SCHEMBL12354635,CHEBI:93419,GTPL10556,HMS3873J13,BCP16322,EX-A2300,EXA2300,BDBM50361557,ML-203,s7928,ZINC36382543,CCG-269271,CCG269271,
"compound 1 (PMID: 21958545)",CS-5257,CS5257,NCGC00185916-01,NCGC0018591601,NCGC00185916-06,NCGC0018591606,AC-32925,AC32925,AK5,T6816,13941}

> <pdid>
PD003316

> <targets>
{PKM,"Pyruvate Kinase"}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{44543605}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8716   -8.2615    0.0000 C   0  0
    2.5765   -7.5048    0.0000 C   0  0
    1.2738   -8.2484    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 11  1  0
 21 22  2  0
 12 23  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23274

> <plate>
PLATE 009

> <well>
G7

> <supplier_cmpd_name>
NQ301

> <ctcr_id>
11800

> <supplier_cmpd_id>
T3757

> <smiles>
CC(=O)c1ccc(cc1)NC1=C(C(=O)c2ccccc2C1=O)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NQ301,130089-98-4,130089984,"2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione","2(4acetylanilino)3chloronaphthalene1,4dione","NQ 301",NQ-301,"2-((4-Acetylphenyl)amino)-3-chloro-1,4-naphthalenedione"
,"2((4Acetylphenyl)amino)3chloro1,4naphthalenedione","Compound 211",CBMicro_013906,CBMicro013906,CBMicro-013906,"CBMicro 013906",SCHEMBL6506775,CHEMBL3322530,AOB1669,ZINC275251,BCP24908,EX-A1233,EXA12
33,SMSF00045,T3757}

> <pdid>
PD039568

> <targets>
{arachidonic acid-challenged rabbit platelet aggregation,collagen-challenged rabbit platelet aggregation,U46619-challenged rabbit platelet aggregation,Thrombin}

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

> <pubchem_cids>
{781109}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 38  0  0  0  0            999 V2000
    5.9493   -1.2353    0.0000 C   0  0
    5.1072    0.0000    0.0000 C   0  0
    5.7538    1.3554    0.0000 C   0  0
    7.2495    1.4683    0.0000 C   0  0
    8.0952    0.2294    0.0000 C   0  0
    7.4450   -1.1224    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.2481   -7.0118    0.0000 C   0  0
    5.4753   -6.2671    0.0000 C   0  0
    6.1937   -7.5839    0.0000 C   0  0
    4.8769   -8.3023    0.0000 C   0  0
    3.1611   -8.0455    0.0000 N   0  0
    5.2988   -2.5869    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
 21  7  2  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 28  1  0
 28 32  1  0
  1 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23275

> <plate>
PLATE 009

> <well>
G8

> <supplier_cmpd_name>
Miransertib

> <ctcr_id>
11801

> <supplier_cmpd_id>
T3467

> <smiles>
c1(c(cccn1)c1n(c2c(ccc(n2)c2ccccc2)n1)c1ccc(cc1)C1(CCC1)N)N

> <pd_targets>
{CYP2C19,AKT1,CYP2C8,CYP2D6,CYP3A4,CYP1A2,CYP2C9,AKT3,AKT2}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,"Cytochrome P450 family 2","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2C","AGC protein kinase group","Cytochrome P4
50 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 2C19","AGC protein kinase AKT family","Cytochrome P450 2C8","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochro
me P450 1A1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)","CYP2 family: drug metabolising subset","AGC: Containing PKA",PKG,"PKC families","CYP3 family","CYP1 family","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction","Biological oxidations","RNA Polymerase II Transcription","Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Phase I -
 Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Insulin receptor","Cytochrome P450 - arranged by substrate ty
pe","Transcriptional Regulation by TP53","Biosynthesis of DHA-derived SPMs","Insulin receptor signalling cascade",Xenobiotics,"Regulation of TP53 Activity","Biosynthesis of maresins","IRS-mediated sig
nalling","CYP2E1 reactions","Regulation of TP53 Expression and Degradation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","PI3K Cascade","Regul
ation of TP53 Degradation","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
{AKT2}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{SCHEMBL2187875,CHEMBL4297188,BCP19821,miransertib,ARQ-092,ARQ092,"ARQ 092",1313881-70-7,1313881707,"1313881 70 7","AKT inhibitor 2","Miransertib free base",UNII-T1DQI1B52Y,UNIIT1DQI1B52Y,"UNII T1DQI1
B52Y",T1DQI1B52Y,"1313881-70-7 (free base)","1313881707 (free base)","1313881 70 7 (free base)","Miransertib (INN)","Miransertib (USAN)","Miransertib (WHO-","Miransertib (WHO",T3467,Miransertib}

> <pdid>
PD053553

> <targets>
{Akt,Parasite}

> <classes>
{Cytoskeletal Signaling,PI3K/Akt/mTOR signaling,Anti-infection,PI3K/Akt/mTOR}

> <pubchem_cids>
{53262401}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.5031    0.7404    0.0000 C   0  0
    5.2066    1.4948    0.0000 C   0  0
    5.2018   -0.0052    0.0000 C   0  0
    5.2122    2.9956    0.0000 C   0  0
    6.5135    3.7416    0.0000 O   0  0
    3.9157    3.7500    0.0000 O   0  0
    3.9046    0.7483    0.0000 S   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 23 18  1  0
 17 24  1  0
 24 25  3  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23276

> <plate>
PLATE 009

> <well>
G9

> <supplier_cmpd_name>
Verinurad

> <ctcr_id>
11802

> <supplier_cmpd_id>
T3994

> <smiles>
CC(C)(C(=O)O)Sc1c(cncc1)c1ccc(c2ccccc12)C#N

> <pd_targets>
{SLC22A12}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Urate transporter"}

> <pathway_reactome>
{"Transport of small molecules","SLC-mediated transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Organic cation/anion/zwitterion transport","Organic
 anion transport"}

> <broad_targets>
{SLC22A12}

> <broad_moa>
{"urate transporter inhibitor"}

> <synonyms>
{Verinurad,1352792-74-5,1352792745,RDEA3170,UNII-12WJ62D047,UNII12WJ62D047,"2-((3-(4-cyanonaphthalen-1-yl)pyridin-4-yl)thio)-2-methylpropanoic acid","2((3(4cyanonaphthalen1yl)pyridin4yl)thio)2methylpr
opanoic acid",RDEA-3170,12WJ62D047,"2-(3-(4-cyanonaphthalen-1-yl)pyridin-4-yl)sulfanyl-2-methylpropanoic acid","2(3(4cyanonaphthalen1yl)pyridin4yl)sulfanyl2methylpropanoic acid","Verinurad (INN)",Veri
nur,T3994}

> <pdid>
PD046306

> <targets>
{URAT1}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{54767229}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.1996    1.4928    0.0000 O   0  0
    3.8939   -3.7568    0.0000 C   0  0
    3.8941   -5.2568    0.0000 C   0  0
    5.1932   -6.0067    0.0000 C   0  0
    6.4922   -5.2566    0.0000 C   0  0
    6.4921   -3.7566    0.0000 C   0  0
    5.1930   -3.0067    0.0000 C   0  0
    1.9585   -4.2353    0.0000 C   0  0
    1.2106   -2.9351    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
 19 20  1  0
 20  1  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23277

> <plate>
PLATE 009

> <well>
G10

> <supplier_cmpd_name>
ACY-738

> <ctcr_id>
11637

> <supplier_cmpd_id>
T3509

> <smiles>
C1(Nc2ncc(cn2)C(=O)NO)(c2ccccc2)CC1

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

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

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

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Disorders of Nervous System Development","Generic Transcription Pathway","Pervasive d
evelopmental disorders","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Regulation of TP53 A
ctivity","Loss of MECP2 binding ability to the NCoR/SMRT complex","RUNX2 regulates osteoblast differentiation","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylati
on"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CY73,ACY-738,ACY738,1375465-91-0,1375465910,N-hydroxy-2-((1-phenylcyclopropyl)amino)-5-pyrimidinecarboxamide,Nhydroxy2((1phenylcyclopropyl)amino)5pyrimidinecarboxamide,N-hydroxy-2-((1-phenylcycloprop
yl)amino)pyrimidine-5-carboxamide,Nhydroxy2((1phenylcyclopropyl)amino)pyrimidine5carboxamide,"5-Pyrimidinecarboxamide, N-hydroxy-2-((1-phenylcyclopropyl)amino)-","5Pyrimidinecarboxamide, Nhydroxy2((1p
henylcyclopropyl)amino)",N-Hydroxy-2-((1-phen,NHydroxy2((1phen,T3509}

> <pdid>
PD056982

> <targets>
{HDAC6}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{57381425}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1017   -6.1219    0.0000 N   0  0
   -4.6332   -7.5468    0.0000 N   0  0
   -3.1332   -7.5416    0.0000 C   0  0
   -2.6746   -6.1134    0.0000 S   0  0
   -2.2458   -8.7488    0.0000 C   0  0
   -0.7540   -8.5846    0.0000 C   0  0
    0.1349   -9.7939    0.0000 C   0  0
    1.6267   -9.6296    0.0000 C   0  0
    2.5156  -10.8389    0.0000 C   0  0
    4.0069  -10.6770    0.0000 N   0  0
    4.8928  -11.8874    0.0000 N   0  0
    4.2875  -13.2598    0.0000 C   0  0
    2.7963  -13.4219    0.0000 C   0  0
    1.9104  -12.2115    0.0000 C   0  0
    5.1715  -14.4727    0.0000 N   0  0
    4.5639  -15.8451    0.0000 C   0  0
    3.0724  -16.0045    0.0000 O   0  0
    5.4478  -17.0580    0.0000 C   0  0
    4.8403  -18.4303    0.0000 C   0  0
    5.7220  -19.6439    0.0000 C   0  0
    5.1120  -21.0142    0.0000 C   0  0
    3.6202  -21.1711    0.0000 C   0  0
    2.7384  -19.9577    0.0000 C   0  0
    3.3484  -18.5873    0.0000 C   0  0
    5.9917  -22.2302    0.0000 O   0  0
    5.3794  -23.6004    0.0000 C   0  0
    6.2586  -24.8157    0.0000 F   0  0
    3.8873  -23.7547    0.0000 F   0  0
    4.7668  -24.9696    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 32 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23278

> <plate>
PLATE 009

> <well>
G11

> <supplier_cmpd_name>
CB-839

> <ctcr_id>
11501

> <supplier_cmpd_id>
T6797

> <smiles>
c1ccnc(c1)CC(=O)Nc1nnc(s1)CCCCc1nnc(cc1)NC(=O)Cc1cc(ccc1)OC(F)(F)F

> <pd_targets>
{GLS}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.5.1.2 Glutaminases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Metabolic Genes"}

> <broad_targets>
{GLS}

> <broad_moa>
{"glutaminase inhibitor"}

> <synonyms>
{B83,CB-839,CB839,1439399-58-2,1439399582,Telaglenastat,UNII-U6CL98GLP4,UNIIU6CL98GLP4,U6CL98GLP4,63J,"CB 839","Telaglenastat (USAN)",CB-839(Telaglenastat),CB839(Telaglenastat),"Telaglenastat (USAN/IN
N)",GTPL9053,"CB-839 (WHO-DD)","CB839 (WHODD)",CHEMBL3639788,SCHEMBL14987180,BDBM109086,HMS3741E19,HMS3873G13,AMY168,T6797}

> <pdid>
PD012997

> <targets>
{GLUT,Autophagy,Glutaminase}

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

> <pubchem_cids>
{71577426}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -6.4914   -0.7554    0.0000 C   0  0
   -5.1893   -1.5017    0.0000 C   0  0
   -3.8879   -2.2475    0.0000 C   0  0
   -7.7984    1.4932    0.0000 C   0  0
   -9.0975    0.7432    0.0000 C   0  0
  -10.3966    1.4932    0.0000 C   0  0
  -10.3966    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
  -11.6948    3.7462    0.0000 C   0  0
  -12.9952    2.9984    0.0000 O   0  0
  -11.6927    5.2470    0.0000 N   0  0
  -12.9910    6.0001    0.0000 C   0  0  1  0  0  0
  -12.9889    7.5009    0.0000 C   0  0
  -14.2871    8.2539    0.0000 C   0  0
  -14.2850    9.7548    0.0000 C   0  0
  -12.9847   10.5025    0.0000 O   0  0
  -15.5825   10.5074    0.0000 O   0  0
  -14.2936    5.2546    0.0000 C   0  0
  -14.2987    3.7546    0.0000 O   0  0
  -15.5902    6.0086    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 29  1  0
 29 30  1  0
 29 31  2  0
  8 32  1  0
 32 33  2  0
 33 34  1  0
 34  6  1  0
 34 35  2  0
 35  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23279

> <plate>
PLATE 009

> <well>
H2

> <supplier_cmpd_name>
Pralatrexate

> <ctcr_id>
1418

> <supplier_cmpd_id>
T6120

> <smiles>
Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1

> <pd_targets>
{DHFR,FOLR1,SLC19A1,SLC46A1,TYMS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Oxidoreductase,"Electrochemical transporter",Transferase,"SLC superfamily of solute carriers","SLC19 family of vitamin transporters","SLC46 family of folate tra
nsporters"}

> <pathway_chembl>
{Enzymes,Transporters,"1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","2.1.1.- Methyltransferases","SLC19 family of vitamin transporters","SLC46 family of folate transporters"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins",Metabolism,Mitotic,"Post-translational protein modification","Metabolism of vitamins and cofactors","Mitotic G1 phase and G1/S transition","Asparagine N-linked g
lycosylation","Metabolism of water-soluble vitamins and cofactors","G1/S Transition","Transport to the Golgi and subsequent modification","Metabolism of folate and pterines","G1/S-Specific Transcripti
on","ER to Golgi Anterograde Transport","Cargo concentration in the ER"}

> <broad_targets>
{DHFR}

> <broad_moa>
{"dihydrofolate reductase inhibitor"}

> <synonyms>
{Pralatrexate,146464-95-1,146464951,Folotyn,10-Propargyl-10-deazaaminopterin,10Propargyl10deazaaminopterin,Pralatrexate(Folotyn),"HSDB 7786",PDX,CHEBI:71223,"146464-95-1 (racemic)","146464951 (racemic
)",NCGC00242596-01,NCGC0024259601,"N-(4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoyl)-L-glutamic acid","N(4(1(2,4diaminopteridin6yl)pent4yn2yl)benzoyl)Lglutamic acid","Folotyn (",T6120,754230,"
NSC 754230",pralatrexate}

> <pdid>
PD004103

> <targets>
{Antifolate,Apoptosis}

> <classes>
{Anti-metabolite,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{148121}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
   11.8986   -0.0536    0.0000 C   0  0
   12.5160   -1.4206    0.0000 C   0  0
   14.0087   -1.5689    0.0000 O   0  0
   11.6400   -2.6392    0.0000 N   0  0
   10.1491   -2.4911    0.0000 C   0  0
    9.1495   -3.6095    0.0000 N   0  0
    7.7958   -2.9934    0.0000 C   0  0
    6.4977   -3.7464    0.0000 C   0  0
    6.5007   -5.2464    0.0000 C   0  0
    5.2032   -5.9990    0.0000 C   0  0
    3.9026   -5.2517    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2982    3.7531    0.0000 N   0  0
   -1.2961    5.2531    0.0000 C   0  0
   -2.5986    3.0053    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1971   -2.9990    0.0000 C   0  0
    7.9283   -1.5120    0.0000 C   0  0
    9.3944   -1.1948    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 18  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 17  1  0
 12 30  2  0
 30  8  1  0
  7 31  2  0
 31 32  1  0
 32  5  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23280

> <plate>
PLATE 009

> <well>
H3

> <supplier_cmpd_name>
HA15

> <ctcr_id>
11803

> <supplier_cmpd_id>
T6855

> <smiles>
CC(=O)Nc1nc(c2cccc(NS(=O)(=O)c3c4cccc(N(C)C)c4ccc3)c2)cs1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HA15,1609402-14-3,1609402143,HA-15,"HA-15 free base","HA15 free base","HA15 pound>>HA 15",SCHEMBL15688799,CHEBI:132781,BCP28914,EX-A1906,EXA1906,NSC782989,s8299,AKOS032945048,ZINC149643172,CCG-269419
,CCG269419,CS-5825,CS5825,NSC-782989,"HA15, >=98 (HPLC)",AK685666,BS-15499,BS15499,HY-100437,HY100437,J3.606.144H,Q272256,T6855}

> <pdid>
PD063646

> <targets>
{GRP78,HSPA5,BiP}

> <classes>
{"Cytoskeletal Signaling",Endocrinology/Hormones,Others,Metabolism}

> <pubchem_cids>
{73890923}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    9.0921   -0.7553    0.0000 C   0  0
    7.7941   -1.5072    0.0000 C   0  0
    6.9276   -1.0081    0.0000 C   0  0
    7.7953   -3.0080    0.0000 C   0  0
    6.4966   -3.7603    0.0000 N   0  0
    5.1976   -3.0086    0.0000 C   0  0
    5.1981   -1.5078    0.0000 C   0  0  1  0  0  0
    6.0644   -1.0083    0.0000 O   0  0
    3.8990   -0.7562    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8995    0.7447    0.0000 N   0  0
    2.6005    1.4963    0.0000 C   0  0
    1.7341    0.9969    0.0000 O   0  0
    2.6009    2.9971    0.0000 O   0  0
    1.3019    3.7488    0.0000 C   0  0  1  0  0  0
    1.1624    5.2295    0.0000 C   0  0
   -0.3052    5.5397    0.0000 C   0  0
   -1.0538    4.2398    0.0000 O   0  0
   -0.0488    3.1262    0.0000 C   0  0
    6.4962   -5.2611    0.0000 S   0  0
    5.1975   -4.5105    0.0000 O   0  0
    5.1967   -6.0103    0.0000 O   0  0
    7.7952   -6.0127    0.0000 C   0  0
    9.0950   -5.2640    0.0000 C   0  0
   10.3933   -6.0152    0.0000 C   0  0
   10.3919   -7.5152    0.0000 C   0  0
   11.6902   -8.2664    0.0000 N   0  0
    9.0921   -8.2640    0.0000 C   0  0
    7.7938   -7.5127    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  5 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23281

> <plate>
PLATE 009

> <well>
H4

> <supplier_cmpd_name>
Amprenavir

> <ctcr_id>
7469

> <supplier_cmpd_id>
T6388

> <smiles>
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3

> <pd_targets>
{POL,PROTEASE,"HIV-1 PROTEASE",CYP3A5,ABCB11,LMNA,CYP3A4,CTSD,TBXAS1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Other nuclear protein",Protease,"Cytochrome P450","Primary active transporter","Aspartic protease","Cysteine protease","Cytochrome P450 family 3","ATP-bindi
ng cassette","Cytochrome P450 family 5","Aspartic protease AA clan","Cysteine protease PAC clan","Cytochrome P450 family 3A","ABCB subfamily","Cysteine protease CA clan","Cytochrome P450 family 5A","A
spartic protease A2A subfamily","Cysteine protease C3A subfamily","Cytochrome P450 3A5","Cysteine protease C1A family","Cytochrome P450 3A4","Aspartic protease A1A subfamily","Cytochrome P450 5A1"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family","Peptidases and proteinases","CYP3 family","ABCB subfamily","AA: Aspartic (A) Peptidases",CYP5,"CYP7 and CYP8 families
","A1: Pepsin"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction","Biological oxidations","Metabolism of lipids",Mitotic,"Signaling by Nuclear Receptors","Phase I - Functionalization of compounds","Metabolism of steroid
s","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","ESR-mediated signaling","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Mitotic Metaphase
 and Anaphase","Biosynthesis of DHA-derived SPMs","Estrogen-dependent gene expression",Xenobiotics,"Synthesis of bile acids and bile salts","Mitotic Anaphase","Biosynthesis of maresins",Eicosanoids,"S
ynthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{SCHEMBL34151,amprenavir,161814-49-9,161814499,Agenerase,Prozei,VX-478,VX478,141W94,"Amprenavir (agenerase)",KVX-478,KVX478,"VX 478",UNII-5S0W860XNR,UNII5S0W860XNR,CHEBI:40050,5S0W860XNR,"Vertex VX478
",AMV,"141 W94",DRG-0258,DRG0258,"Agenerase (TM)","Agenerase (TN)","GNA & Amprenavir","HHA &",T6388,S1639,Amprenavir}

> <pdid>
PD010072

> <targets>
{"HIV Protease"}

> <classes>
{}

> <pubchem_cids>
{65016}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 Cl  0  0
    6.4931   -3.7570    0.0000 S   0  0
    7.7931   -3.0086    0.0000 O   0  0
    6.4952   -2.2570    0.0000 O   0  0
    6.4917   -5.2578    0.0000 C   0  0
    7.7900   -6.0091    0.0000 C   0  0
    7.7886   -7.5091    0.0000 C   0  0
    6.4888   -8.2578    0.0000 C   0  0
    5.1905   -7.5066    0.0000 C   0  0
    5.1919   -6.0066    0.0000 C   0  0
    6.4843   -9.7587    0.0000 N   0  3
    5.1835  -10.5056    0.0000 O   0  0
    7.7813  -10.5121    0.0000 O   0  5
    9.0920   -5.2626    0.0000 N   0  3
   10.3893   -6.0156    0.0000 O   0  0
    9.0961   -3.7626    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 11 17  1  0
  3 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
M  CHG  4  27   1  29  -1  30   1  32  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23282

> <plate>
PLATE 009

> <well>
H5

> <supplier_cmpd_name>
VR23

> <ctcr_id>
11804

> <supplier_cmpd_id>
T7016

> <smiles>
C1CN(CCN1c1c2ccc(cc2ncc1)Cl)S(=O)(=O)c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VR23,1624602-30-7,1624602307,"7-chloro-4-(4-((2,4-dinitrophenyl)sulfonyl)piperazin-1-yl)quinoline","7chloro4(4((2,4dinitrophenyl)sulfonyl)piperazin1yl)quinoline","Quinoline, 7-chloro-4-(4-((2,4-dinit
rophenyl)sulfonyl)-1-piperazinyl)-","Quinoline, 7chloro4(4((2,4dinitrophenyl)sulfonyl)1piperazinyl)","7-chloro-4-(4-(2,4-dinitrophenyl)sulfonylpiperazin-1-yl)quinoline","7chloro4(4(2,4dinitrophenyl)su
lfonylpiperazin1yl)quinoline",SCHEMBL16013619,VR-23,T7016}

> <pdid>
PD012286

> <targets>
{"Caspase-like proteasomes","Chymotrypsin-like proteasomes","Trypsin-like proteasomes"}

> <classes>
{Apoptosis,Proteases/Proteasome,Ubiquitination}

> <pubchem_cids>
{73442847}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
   11.6769   -9.7719    0.0000 C   0  0
   11.6793   -8.2719    0.0000 C   0  0  2  0  0  0
   10.3815   -7.5198    0.0000 C   0  0
   10.3837   -6.0198    0.0000 N   0  0
    9.0864   -5.2653    0.0000 C   0  0
    7.7850   -6.0111    0.0000 N   0  0
    6.4884   -5.2570    0.0000 C   0  0
    6.4930   -3.7570    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1882   -2.6402    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    7.7945   -3.0112    0.0000 C   0  0
    7.7993   -1.5112    0.0000 C   0  0
    9.0912   -3.7653    0.0000 C   0  0
   11.6841   -5.2719    0.0000 C   0  0
   12.9819   -6.0239    0.0000 C   0  0  2  0  0  0
   14.2821   -5.2760    0.0000 C   0  0
   12.9795   -7.5239    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 17  2  0
 22 23  1  0
 23 13  1  0
 12 24  1  0
 24 25  2  0
 25  9  1  0
  8 26  1  0
 26 27  1  0
 26 28  2  0
 28  5  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23283

> <plate>
PLATE 009

> <well>
H6

> <supplier_cmpd_name>
AZ6102

> <ctcr_id>
11642

> <supplier_cmpd_id>
T6768

> <smiles>
C[C@@H]1CN(c2ncc(c3ccc(c4nc(=O)c5ccn(C)c5[nH]4)cc3)c(C)c2)C[C@H](C)N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZ6102,1645286-75-4,1645286754,AZ-6102,CHEMBL4101890,"AZ 6102",SCHEMBL20956858,BCP16242,EX-A2329,EXA2329,BDBM50232346,s7767,AKOS027470286,ZINC230478986,ACN-052939,ACN052939,CCG-268985,CCG268985,CS-56
10,CS5610,SB17458,"AZ 6102;AZ-6102","AZ 6102;AZ6102",AC-31438,AC31438,BS-16114,BS16114,HY-12975,HY12975,J3.659.362H,T6768}

> <pdid>

> <targets>
{TNKS1,TNKS2,PARP}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{135905416}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 F   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -2.9101   -6.2318    0.0000 C   0  0
   -1.4869   -5.7581    0.0000 F   0  0
   -3.2111   -7.7012    0.0000 F   0  0
   -1.7882   -7.2273    0.0000 F   0  0
   -5.4984   -5.5497    0.0000 N   0  0
   -6.2484   -4.2507    0.0000 N   0  0
   -7.7388   -4.0972    0.0000 C   0  0
   -8.6192   -5.3127    0.0000 C   0  0
  -10.1115   -5.1612    0.0000 C   0  0
  -10.9890   -6.3778    0.0000 C   0  0
  -10.3741   -7.7460    0.0000 C   0  0
  -11.2520   -8.9632    0.0000 C   0  0
  -12.1295  -10.1798    0.0000 N   0  0
   -8.8818   -7.8975    0.0000 C   0  0
   -8.0043   -6.6809    0.0000 C   0  0
   -5.2447   -3.1360    0.0000 C   0  0
   -5.5479   -1.6669    0.0000 C   0  0
    3.8976   -0.7553    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  3  0
 29 32  1  0
 32 33  2  0
 33 26  1  0
 24 34  1  0
 34 17  2  0
 34 35  1  0
  2 36  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23284

> <plate>
PLATE 009

> <well>
H7

> <supplier_cmpd_name>
BAY-876

> <ctcr_id>
11805

> <supplier_cmpd_id>
T3713

> <smiles>
O=C(c1nc2cc(F)ccc2c(c1)C(=O)Nc1c(C(F)(F)F)nn(Cc2ccc(C#N)cc2)c1C)N

> <pd_targets>
{HRH1,SLC2A3,SLC2A4,HRH2,SLC2A2,SLC2A1}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Monoamine receptor"
,"SLC02 family of hexose and sugar alcohol transporters","Histamine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Histamine receptors","SLC2 family of hexose and sugar alcohol transporters","Class I transporters"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Transport of small molecules",Disease,"Signaling by GPCR","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Infectious
 disease","Disorders of transmembrane transporters","GPCR ligand binding","Generic Transcription Pathway","Cellular hexose transport","Leishmania infection","SLC transporter disorders","Class A/1 (Rho
dopsin-like receptors)","Transcriptional Regulation by MECP2","Leishmania parasite growth and survival","Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS)","Defective SLC2A1 causes GLUT1 deficienc
y syndrome 1 (GLUT1DS1)","Amine ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Anti-inflammatory response favouring Leishmania parasite infection","Histamine receptors","
ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AY87,BAY-876,BAY876,1799753-84-6,1799753846,"BAY 876",CHEMBL4448899,SCHEMBL16855691,BCP25065,EX-A1302,EXA1302,BDBM50514308,MFCD30377201,NSC793149,s8452,ZINC521836459,CCG-269665,CCG269665,CS-5809,CS58
09,NSC-793149,SB19770,NCGC00488701-01,NCGC0048870101,AS-74997,AS74997,"BAY-876, >=98 (HPLC)","BAY876, >=98 (HPLC)",HY-100017,HY100017,T3713}

> <pdid>
PD061158

> <targets>
{GLUT1,GLUT2,GLUT3,GLUT4}

> <classes>
{Metabolism}

> <pubchem_cids>
{118191391}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
   15.4089   -1.4844    0.0000 N   0  0
   14.3320   -2.5285    0.0000 C   0  0
   14.6982   -3.9831    0.0000 O   0  0
   12.8886   -2.1173    0.0000 N   0  0
   12.5203   -0.6632    0.0000 C   0  0
   11.0769   -0.2551    0.0000 C   0  0
   10.0017   -1.3010    0.0000 C   0  0
   10.3700   -2.7551    0.0000 C   0  0
   11.8135   -3.1632    0.0000 C   0  0
    8.5566   -0.8956    0.0000 C   0  0
    7.4824   -1.9437    0.0000 C   0  0
    7.8532   -3.3972    0.0000 O   0  0
    6.0373   -1.5383    0.0000 N   0  0
    4.9622   -2.5843    0.0000 C   0  0
    3.5188   -2.1762    0.0000 C   0  0
    3.1484   -0.7186    0.0000 C   0  0
    4.2257    0.3239    0.0000 C   0  0
    5.6691   -0.0842    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5913    1.9239    0.0000 N   0  0
    2.4792    3.4197    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
    1.0157    5.5663    0.0000 Br  0  0
   -0.1116    3.2255    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
   -1.5000   -5.4558    0.0000 Cl  0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    3.0000   -2.8580    0.0000 Br  0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 19 16  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 19  1  0
 36 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23285

> <plate>
PLATE 009

> <well>
H8

> <supplier_cmpd_name>
Lonafarnib

> <ctcr_id>
7529

> <supplier_cmpd_id>
T6302

> <smiles>
NC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[C@H]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35

> <pd_targets>
{KRAS,HRAS,FNTA,FNTB,NRAS,ABCB1}

> <pathway_gtopdb>
{"Unclassified protein","Other cytosolic protein",Enzyme,Transporter,Transferase,"Primary active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"3.6.5.2 Small monomeric GTPases","ATP-binding cassette transporter family","2.5.1.58 Protein farnesyltransferase","RAS subfamily","ABCB subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Abacavir transport and metabolism","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal 
transmission","Abacavir transmembrane transport","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","G alpha (i) signalling events","Post NMDA receptor activation even
ts","Visual phototransduction","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","The phototransduction cascade","Ras activation upon Ca2+ influx through NMDA receptor
",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
{FNTA,HRAS,KRAS,NRAS}

> <broad_moa>
{"farnesyltransferase inhibitor"}

> <synonyms>
{cc-590,cc590,MLS006010423,MLS006011106,GTPL8024,"Lonafarnib, >=98 (HPLC)",BDBM14459,CHEBI:47097,DTXSID90172927,BCP07027,EX-A1630,EXA1630,ZINC3950115,NSC719467,s2797,AKOS005145760,CCG-270312,CCG270312
,CS-0792,CS0792,DB06448,NSC-719467,SB16694,NCGC00346707-01,NCGC0034670701,AC-32661,AC32661,AS-56182,AS56182,T6302,S2797,Lonafarnib}

> <pdid>
PD010566

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{148195}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    3.8634    3.7731    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    1.2619    2.2703    0.0000 C   0  0
    1.2580    3.7703    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2628   -2.2303    0.0000 C   0  0
   -0.0366   -2.9798    0.0000 O   0  0
    2.5620   -2.9817    0.0000 N   0  0
    2.5618   -4.4825    0.0000 C   0  0
    1.2611   -5.2299    0.0000 C   0  0
    1.2579   -6.7299    0.0000 C   0  0
    2.5554   -7.4826    0.0000 C   0  0
    3.8560   -6.7354    0.0000 C   0  0
    3.8592   -5.2354    0.0000 C   0  0
    5.1621   -4.4905    0.0000 S   0  0
    6.4592   -5.2456    0.0000 C   0  0
    6.4533   -6.7456    0.0000 O   0  0
    7.7621   -4.5007    0.0000 C   0  0
    9.0584   -5.2554    0.0000 C   0  0
    7.7680   -3.0007    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23286

> <plate>
PLATE 009

> <well>
H9

> <supplier_cmpd_name>
Dalcetrapib

> <ctcr_id>
1490

> <supplier_cmpd_id>
T6048

> <smiles>
CCC(CC)CC1(CCCCC1)C(=O)Nc2ccccc2SC(=O)C(C)C

> <pd_targets>
{CETP}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Pore-forming toxins (proteins and peptides)"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction","Signaling by Nuclear Receptors","NR1H2 and NR1H3-mediated signaling","NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux"}

> <broad_targets>
{CETP}

> <broad_moa>
{"cholesteryl ester transfer protein inhibitor"}

> <synonyms>
{Dalcetrapib,211513-37-0,211513370,JTT-705,JTT705,"Dalcetrapib (JTT-705, RO4607381)","Dalcetrapib (JTT705, RO4607381)","JTT 705",RO4607381,RO-4607381,UNII-3D050LIQ3H,UNII3D050LIQ3H,3D050LIQ3H,CHEMBL31
3006,"S-2-(1-(2-ethylbutyl)cyclohexanecarboxamido)phenyl 2-methylpropanethioate","S2(1(2ethylbutyl)cyclohexanecarboxamido)phenyl 2methylpropanethioate",RG-1658,RG1658,PubChem22426,Tube711,T6048,S2772,
"Dalcetrapib (JTT-705)"}

> <pdid>
PD010582

> <targets>
{CETP}

> <classes>
{Metabolism}

> <pubchem_cids>
{6918540}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4965    5.2441    0.0000 O   0  0
   -5.1964    5.9922    0.0000 C   0  0
   -9.0998    0.7454    0.0000 O   0  0
  -10.3977    1.4972    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23287

> <plate>
PLATE 009

> <well>
H10

> <supplier_cmpd_name>
TMS

> <ctcr_id>
11806

> <supplier_cmpd_id>
T3585

> <smiles>
COc1cc(c(cc1)/C=C/c1cc(cc(c1)OC)OC)OC

> <pd_targets>
{CYP1A1,CYP1A2,CYP1B1,POL}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Hydrolase,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 1A1","Cytochrome P450 1B1"}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Endogenous sterols","Aromatic amines can be N-hydroxylated or
 N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{24144-92-1,24144921,tms,"2,3',4,5'-tetramethoxystilbene","2,3',4,5'tetramethoxystilbene","(E)-1-(3,5-Dimethoxystyryl)-2,4-dimethoxybenzene","(E)1(3,5Dimethoxystyryl)2,4dimethoxybenzene","2,4,3',5'-te
tramethoxystilbene","2,4,3',5'tetramethoxystilbene","(E)-2,3',4,5'-tetramethoxystilbene","(E)2,3',4,5'tetramethoxystilbene",CHEMBL46909,20578-92-1,20578921,1-((E)-2-(2,1((E)2(2,4-dimethoxyphenyl)ethen
yl)-3,4dimethoxyphenyl)ethenyl)3,5-dimethoxybenzen,5dimethoxybenzen,T3585,TMS}

> <pdid>
PD021493

> <targets>
{"CYP450 1B1"}

> <classes>
{Metabolism}

> <pubchem_cids>
{5354004}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -6.7088   -6.7241    0.0000 C   0  0
   -5.2453   -7.0520    0.0000 C   0  0
   -7.1567   -5.2927    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  1  0  0  0
    5.1770    7.5124    0.0000 O   0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0  2  0  0  0
    7.7935    3.0231    0.0000 O   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  6
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 22  1  0
 29 30  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23288

> <plate>
PLATE 009

> <well>
H11

> <supplier_cmpd_name>
Calcitriol

> <ctcr_id>
7781

> <supplier_cmpd_id>
T6316

> <smiles>
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C

> <pd_targets>
{VDR,TGR,MAPK1,RORC,MAPT,GC,FTL,RXRA,VDRA,ABCB11}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Secreted protein","Unclassified protein",Transporter,"Nuclear receptor",Kinase,"Primary active transporter","Nuclear hormone receptor subfamil
y 1","Protein Kinase","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nuclear hormone
 receptor subfamily 1 group I member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","1I. Vitamin D receptor-like receptors","CMGC: Containing CDK",MAPK,GSK3,"C
LK families","1F. Retinoic acid-related orphans","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System","Gene expression (Transcription)","Neuronal System",Metabolism,"Vesicle-mediated transport","Post-translational protein modification","Innate Immune System","
RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Membrane Trafficking",SUMOylation,"Toll-like Receptor Cascades","Generic Transcription Pathway","Neurot
ransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","trans-Golgi Network Vesicle Budding","SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 5 (TLR5) Casca
de","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Vitamin D (calciferol) metabolism","Golgi Associated Vesicle Biogenesis","Bile acid and bile salt meta
bolism","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Synthesis of 
bile acids and bile salts","MAP kinase activation","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediat
ed by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin D receptor agonist"}

> <synonyms>
{W219083,SW219083-1,SW2190831,S1466,Calcitriol}

> <pdid>
PD003123

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6439628}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    4.9531   -1.9978    0.0000 S   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 S   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    3.9303   -5.8793    0.0000 C   0  0
    4.4053   -7.2886    0.0000 C   0  0
    3.1910   -8.1691    0.0000 C   0  0
    1.9783   -7.2863    0.0000 C   0  0
    2.4431   -5.8602    0.0000 S   0  0
    0.5520   -7.7451    0.0000 N   0  3
   -0.5604   -6.7387    0.0000 O   0  0
    0.2362   -9.2114    0.0000 O   0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
M  CHG  2  14   1  16  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23289

> <plate>
PLATE 010

> <well>
A2

> <supplier_cmpd_name>
CCF642

> <ctcr_id>
11807

> <supplier_cmpd_id>
T6800

> <smiles>
S1C(=S)N(C(=O)/C/1=C\c1ccc(s1)[N+](=O)[O-])c1ccc(cc1)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CCF642,346640-08-2,346640082,CCF-642,SCHEMBL21296192,SCHEMBL21296193,"CCF 642",EX-A2022,EXA2022,ZINC4505807,AKOS000413547,CS-5782,CS5782,BS-16924,BS16924,HY-100430,HY100430,ST51061318,T6800}

> <pdid>
PD052722

> <targets>
{"protein disulfide isomerases"}

> <classes>
{Others}

> <pubchem_cids>
{1820764}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    7.6165   -7.0589    0.0000 C   0  0
    8.4935   -5.8420    0.0000 O   0  0
    6.1233   -6.9072    0.0000 C   0  0
    5.5083   -5.5410    0.0000 C   0  0
    4.0404   -5.2322    0.0000 N   0  0
    3.8995   -3.7516    0.0000 C   0  0
    5.2496   -3.1278    0.0000 S   0  0
    6.2556   -4.2405    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
    2.5981    1.5000    0.0000 C   0  0
    8.2326   -8.4274    0.0000 N   0  0
    9.7257   -8.5791    0.0000 C   0  0
   10.3415   -9.9469    0.0000 C   0  0
    7.3575   -9.6468    0.0000 C   0  0
    7.9748  -11.0139    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 14 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23290

> <plate>
PLATE 010

> <well>
A3

> <supplier_cmpd_name>
BVT-14225

> <ctcr_id>
11808

> <supplier_cmpd_id>
T3542

> <smiles>
C(=O)(Cc1nc(sc1)NS(=O)(=O)c1c(c(ccc1)Cl)C)N(CC)CC

> <pd_targets>
{HSD17B2,HSD11B1,HSD17B1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Metabolism of steroids","GPCR downstream signalling","Metabolism of steroid hormones","G alpha (i) signalling events","Est
rogen biosynthesis","Glucocorticoid biosynthesis","Visual phototransduction","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VT1422,BVT-14225,BVT14225,376638-65-2,376638652,"2-(2-(3-chloro-2-methylphenylsulfonamido)thiazol-4-yl)-N,N-diethylacetamide","2(2(3chloro2methylphenylsulfonamido)thiazol4yl)N,Ndiethylacetamide",CHEM
BL341324,SCHEMBL677390,ZINC595364,BCP20746,BDBM50117901,MFCD25976913,AKOS027252897,CS-6341,CS6341,"BVT 14225;BVT14225",AS-47019,AS47019,HY-18055,HY18055,T3542}

> <pdid>
PD063665

> <targets>
{11¦Â-HSD1}

> <classes>
{Metabolism}

> <pubchem_cids>
{6918663}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 43 44  0  0  0  0            999 V2000
    8.8933   -5.6329    0.0000 H   0  3
    6.3933   -5.6329    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 N   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -3.8869   -8.2611    0.0000 C   0  0
   -3.8847   -9.7620    0.0000 C   0  0
   -2.5862  -10.5128    0.0000 C   0  0
   -2.5871  -12.0128    0.0000 C   0  0
   -3.8866  -12.7620    0.0000 C   0  0
   -5.1852  -12.0113    0.0000 C   0  0
   -5.1843  -10.5113    0.0000 C   0  0
   -2.5880   -7.5093    0.0000 C   0  0
   -1.2870   -8.2560    0.0000 C   0  0
    0.0102   -7.5028    0.0000 C   0  0
    0.0064   -6.0028    0.0000 C   0  0
   -1.2944   -5.2561    0.0000 C   0  0
   -2.5916   -6.0093    0.0000 C   0  0
   -6.4920   -5.2655    0.0000 C   0  0
   -7.7893   -6.0200    0.0000 C   0  0
   -7.7816   -7.5200    0.0000 C   0  0
   -9.0767   -8.2768    0.0000 C   0  0
  -10.3797   -7.5335    0.0000 C   0  0
  -10.3874   -6.0336    0.0000 C   0  0
   -9.0923   -5.2768    0.0000 C   0  0
   -9.1002   -3.7768    0.0000 Cl  0  0
  -11.6911   -5.2899    0.0000 C   0  0
  -12.9867   -6.0458    0.0000 F   0  0
  -11.6984   -3.7899    0.0000 F   0  0
  -12.9937   -4.5461    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 16 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 11 43  2  0
 43  7  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23291

> <plate>
PLATE 010

> <well>
A4

> <supplier_cmpd_name>
GW3965 HCl

> <ctcr_id>
6987

> <supplier_cmpd_id>
T6310

> <smiles>
[H+].[Cl-].OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1

> <pd_targets>
{NR1H3,NR1H2,REP,MAPT,BLM,NR1I2,RORC,ALDH1A1,RECQL,MAL32,FFP}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor sub
family 1 group H","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group H member 3","Nuc
lear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","Anti-infective targets","1H. Liver X receptor-like receptors","Viral protein targets","1I. Vitamin D receptor-like receptors","1F. Retin
oic acid-related orphans","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Neuronal System","DNA Repair","Gene expression (Transcription)",Metabolism,"Post-translational protein modification","Infectious disease","Transmission across Chemic
al Synapses","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Biological oxidations",SUMOylation,"SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmissi
on","Homology Directed Repair","Generic Transcription Pathway","Phase I - Functionalization of compounds","SUMO E3 ligases SUMOylate target proteins","SARS-CoV-2 Infection","Activation of NMDA recepto
rs and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Ethanol oxidation","SUMOylation of intracellular recept
ors","SARS-CoV-2 Genome Replication and Transcription","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Replica
tion of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{NR1H2,NR1H3}

> <broad_moa>
{"LXR agonist"}

> <synonyms>
{405911-17-3,405911173,"GW3965 hydrochloride","GW3965 HCl","GW3965 (hydrochloride)","GW 3965 HYDROCHLORIDE","GW-3965 HCl",GW-3965,GW3965,MFCD08276920,"GW3965  HCl","405911-17-3 (HCl)","405911173 (HCl)
",ACMC-20a7cp,ACMC20a7cp,"GW-3965 hydrochloride",MLS006011227,C33H32Cl2F3NO3,SCHEMBL320637,CHEMB,T6310,S2630}

> <pdid>
PD015563

> <targets>
{"Liver X Receptor"}

> <classes>
{Others}

> <pubchem_cids>
{16078973}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -9.0975    0.7432    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 13 18  1  0
  4 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23292

> <plate>
PLATE 010

> <well>
A5

> <supplier_cmpd_name>
Rhapontigenin

> <ctcr_id>
11809

> <supplier_cmpd_id>
T3776

> <smiles>
COc1c(cc(cc1)/C=C/c1cc(cc(c1)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Rhapontigenin,500-65-2,500652,Protigenin,"(E)-5-(3-Hydroxy-4-methoxystyryl)benzene-1,3-diol","(E)5(3Hydroxy4methoxystyryl)benzene1,3diol",CHEMBL113029,SCHEMBL1486816,HMS3648K18,"4-Methoxystilbene-3,3
',5'-triol","4Methoxystilbene3,3',5'triol",AMY40675,BCP15039,HY-N2229,HYN2229,2027AH,MFCD00017718,s9163,ZINC26981407,AKOS015915122,AC,T3776}

> <pdid>
PD021441

> <targets>
{CYP1A1,Bacterial,Cytochrome P450,Fungal}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5320954}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 21  0  0  1  0            999 V2000
    2.4649   -8.5570    0.0000 O   0  0
    1.0464   -8.0694    0.0000 C   0  0
    0.7588   -6.5990    0.0000 C   0  0
    1.7829   -5.5029    0.0000 O   0  0
    1.0494   -4.2146    0.0000 C   0  0
   -0.4158   -4.4751    0.0000 C   0  0
   -0.6000   -5.9637    0.0000 C   0  0
   -1.9127   -6.6897    0.0000 O   0  0
    1.5767   -2.8095    0.0000 N   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0  2  0  0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19  9  1  0
 19 12  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23293

> <plate>
PLATE 010

> <well>
A6

> <supplier_cmpd_name>
Pentostatin

> <ctcr_id>
6972

> <supplier_cmpd_id>
T4006

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

> <pd_targets>
{ADA}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

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

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

> <broad_targets>
{ADA}

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

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

> <pdid>
PD009968

> <targets>
{}

> <classes>
{"Adenosine deaminase inhibitor"}

> <pubchem_cids>
{40926}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 21 20  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.9999    0.0000    0.0000 C   0  0
   14.2999    0.7500    0.0000 C   0  0
   15.5999    0.0000    0.0000 C   0  0
   16.8999    0.7500    0.0000 C   0  0
   18.1999    0.0000    0.0000 C   0  0
   19.4998    0.7500    0.0000 C   0  0
   19.4998    2.2500    0.0000 O   0  0
   20.7998    0.0000    0.0000 N   0  0
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6991    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23294

> <plate>
PLATE 010

> <well>
A7

> <supplier_cmpd_name>
Palmidrol

> <ctcr_id>
11810

> <supplier_cmpd_id>
T6926

> <smiles>
CCCCCCCCCCCCCCCC(=O)NCCO

> <pd_targets>
{FAAH,NFKB1,CHRM1,LEF,CYP1A2,GPR55,AMPC,GPR119,CNR1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Membrane receptor",Hydrolase,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Small molecule receptor (family A GPCR)","Metallo protease","Cytochrom
e P450 family 1","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Lipid-like ligand receptor (family A GPCR)","Acetylcholine receptor","Metallo protease M34 family","Cytoc
hrome P450 1A1","Lysophosphatidylinositol receptor","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Endocannabinoid turnover","G protein-coupled receptors","Cytochrome P450","<i>N</i>-Acylethanolamine turnover","Acetylcholine receptors (muscarinic)","CYP1 family","Orphan and othe
r 7TM receptors","Class A Orphans","Cannabinoid receptors"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction",Disease,"Metabolism of proteins","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by GPCR","Infectious disease","Biological oxi
dations","Peptide hormone metabolism","Fatty acid metabolism","Signaling by Interleukins","GPCR ligand binding","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","GPC
R downstream signalling","Incretin synthesis",secretion,"and inactivation","Arachidonic acid metabolism","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Uptake and function of
 anthrax toxins","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Interleukin-1 signaling","Amine ligand-
binding receptors",Xenobiotics,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CNR2,GPR119,GPR55}

> <broad_moa>
{"cannabinoid receptor agonist"}

> <synonyms>
{Palmitoylethanolamide,Palmidrol,544-31-0,544310,N-(2-Hydroxyethyl)hexadecanamide,N(2Hydroxyethyl)hexadecanamide,Impulsin,"Palmitoyl ethanolamide",N-palmitoylethanolamine,Npalmitoylethanolamine,"Palmi
tamide MEA",Hydroxyethylpalmitamide,N-(2-Hydroxyethyl)palmitamide,N(2Hydroxyethyl)palmitamide,Palmitoyl-EA,PalmitoylEA,"Palmitic acid monoethanolam",T6926}

> <pdid>
PD000181

> <targets>
{PPAR¦Á,Endogenous Metabolite,Influenza Virus}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{4671}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7851   -3.0144    0.0000 C   0  0
   -9.0804   -3.7710    0.0000 C   0  0
   -9.0728   -5.2710    0.0000 C   0  0
   -7.7700   -6.0144    0.0000 C   0  0
   -6.4747   -5.2579    0.0000 C   0  0
   -6.4823   -3.7579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23295

> <plate>
PLATE 010

> <well>
A8

> <supplier_cmpd_name>
URB602

> <ctcr_id>
11811

> <supplier_cmpd_id>
T3591

> <smiles>
C1CCC(CC1)OC(=O)Nc1cccc(c1)c1ccccc1

> <pd_targets>
{MGLL,FAAH}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Endocannabinoid turnover","SC: Serine (S) Peptidases","<i>N</i>-Acylethanolamine turnover","S33: Prolyl aminopeptidase"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Fatty acid metabolism","Glycerophospholipid biosynthesis","Arachidonic acid metabolism","Acyl chain remodeling of DAG and TAG"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{URB602,565460-15-3,565460153,"cyclohexyl biphenyl-3-ylcarbamate","cyclohexyl biphenyl3ylcarbamate","Cyclohexyl (1,1'-biphenyl)-3-ylcarbamate","Cyclohexyl (1,1'biphenyl)3ylcarbamate",URB-602,"URB 602"
,UNII-B8371SFA9K,UNIIB8371SFA9K,CHEMBL77767,"biphenyl-3-ylcarbamic acid cyclohexyl ester","biphenyl3ylcarbamic acid cyclohexyl ester",B8371SFA9K,"Monoacylglycerol Lipase Inhibitor, URB602",N-,N,T3591}

> <pdid>
PD020302

> <targets>
{"rat brain MGL"}

> <classes>
{Metabolism}

> <pubchem_cids>
{10979337}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 11  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  6  1  0
 28 10  1  0
 28 29  1  6
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23296

> <plate>
PLATE 010

> <well>
A9

> <supplier_cmpd_name>
Halobetasol Propionate

> <ctcr_id>
7892

> <supplier_cmpd_id>
T6529

> <smiles>
CCC(=O)O[C@]1([C@@H](C)CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)C(O)C[C@]12C)C(=O)CCl

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"HALOBETASOL PROPIONATE",CHEMBL4303362,SW219967-1,SW2199671,BRD-K65877271-001-01-8,BRDK65877271001018,S4089,"Halobetasol Propionate"}

> <pdid>
PD012087

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129009989}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 22 20  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 O   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6016   -2.9971    0.0000 N   0  0
    0.0000    3.0008    0.0000 N   0  3
    1.2993    3.7521    0.0000 C   0  0
    1.2992    5.2529    0.0000 C   0  0
    2.5978    6.0037    0.0000 Cl  0  0
   -1.2999    3.7508    0.0000 C   0  0
   -1.3014    5.2516    0.0000 C   0  0
   -2.6007    6.0012    0.0000 Cl  0  0
   -0.0007    4.5008    0.0000 O   0  5
    7.6078    0.0006    0.0000 Cl  0  0
    5.1078    0.0006    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  6
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
M  CHG  2  13   1  20  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23297

> <plate>
PLATE 010

> <well>
A10

> <supplier_cmpd_name>
PX-478 2HCl

> <ctcr_id>
11503

> <supplier_cmpd_id>
T6961

> <smiles>
c1cc(ccc1C[C@@H](C(=O)O)N)[N+](CCCl)(CCCl)[O-].Cl.Cl

> <pd_targets>
{HIF1A}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha"}

> <broad_targets>
{}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{"X478 2HC",PX-478,PX478,685898-44-6,685898446,"PX-478 2HCl","PX478 2HCl",UNII-T23U22X160,UNIIT23U22X160,"PX 478","PX-478 HCl","PX478 HCl",CHEMBL4061538,T23U22X160,"685898-44-6 (HCl)","685898446 (HCl)
","L-Phenylalanine, 4-(bis(2-chloroethyl)oxidoaMino)-, (Hydrochloride) (1","LPhenylalanine, 4(bis(2chloroethyl)oxidoaMino), (Hydrochloride) (1","PX-478 dihydrochloride","PX478 dihydrochloride",4-(Bis(
2-chloroethyl),4(Bis(2chloroethyl),T6961}

> <pdid>
PD062187

> <targets>
{HIF-1¦Á,Autophagy,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{11234794}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18  8  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23298

> <plate>
PLATE 010

> <well>
A11

> <supplier_cmpd_name>
AR7

> <ctcr_id>
11812

> <supplier_cmpd_id>
T3955

> <smiles>
Cc1ccc(cc1)C1=Nc2c(cc(cc2)Cl)OC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{80306-38-3,80306383,AR-7,AR7,"7-Chloro-3-(p-tolyl)-2H-benzo(b)(1,4)oxazine","7Chloro3(ptolyl)2Hbenzo(b)(1,4)oxazine","7-chloro-3-p-tolyl-2H-benzo(b)(1,4)oxazine","7chloro3ptolyl2Hbenzo(b)(1,4)oxazine
","Atypical retinoid 7",CHEMBL554764,SCHEMBL12206685,BCP25687,EX-A1249,EXA1249,MFCD27978377,s6605,ZINC42963264,AKOS032946191,CS-6249,CS6249,NCGC00347937-01,NCGC0034793701,T3955}

> <pdid>
PD060852

> <targets>
{RAR¦Á,RAR/RXR}

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

> <pubchem_cids>
{44250175}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
   13.8406   -5.3559    0.0000 O   0  0
   11.3406   -5.3559    0.0000 O   0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    5.1933   -1.5062    0.0000 O   0  0
    6.4919   -3.7562    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0
    5.5044  -10.7419    0.0000 C   0  0
    5.8070  -12.2110    0.0000 O   0  0
    4.0806  -10.2699    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23299

> <plate>
PLATE 010

> <well>
B2

> <supplier_cmpd_name>
Enalaprilat Dihydrate

> <ctcr_id>
1964

> <supplier_cmpd_id>
T6340

> <smiles>
O.O.CC(NC(CCc1ccccc1)C(=O)O)C(=O)N2CCCC2C(=O)O

> <pd_targets>
{ACE,ACE2}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Peptide hormone metabolism","Infectious disease","Metabolism of Angiotensinogen to Angiotensins","SARS-CoV Infections","SARS-CoV-1 Infection","Attachment and Entry"}

> <broad_targets>
{ACE}

> <broad_moa>
{"angiotensin converting enzyme inhibitor"}

> <synonyms>
{HMS3651I15,AK671149,LS-14675,LS14675,T6340,S1657,"Enalaprilat Dihydrate"}

> <pdid>
PD003008

> <targets>
{RAAS}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{21585234}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 N   0  0
   -7.7851   -3.0144    0.0000 N   0  0
   -9.0804   -3.7710    0.0000 C   0  0
   -9.0728   -5.2710    0.0000 C   0  0
   -7.7700   -6.0144    0.0000 O   0  0
   -6.4747   -5.2579    0.0000 C   0  0
   -6.4823   -3.7579    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 O   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
  1 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23300

> <plate>
PLATE 010

> <well>
B3

> <supplier_cmpd_name>
TRC 051384

> <ctcr_id>
11647

> <supplier_cmpd_id>
T3527

> <smiles>
N(C(=O)Nc1ccc(cc1)C(=O)/C=C/c1cccc(n1)N1CCOCC1)CCN1CCOCC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TRC051384,867164-40-7,867164407,"TRC 051384",SCHEMBL1385645,BCP29281,s8305,ZINC35974229,AKOS024458315,CCG-269409,CCG269409,CS-6513,CS6513,BS-17751,BS17751,HY-101712,HY101712,"TRC051384;  TRC-051384",
"TRC051384;  TRC051384",T3527}

> <pdid>
PD069728

> <targets>
{HSP70}

> <classes>
{"Cytoskeletal Signaling",Metabolism}

> <pubchem_cids>
{11634093}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.2496    3.1278    0.0000 N   0  0
   -6.2556    4.2405    0.0000 C   0  0
   -5.5083    5.5410    0.0000 O   0  0
   -4.0404    5.2322    0.0000 C   0  0
   -2.9218    6.2315    0.0000 C   0  0
   -7.7478    4.0805    0.0000 C   0  0
   -8.4535    2.7625    0.0000 C   0  0
   -9.9527    2.7153    0.0000 C   0  0
  -10.7432    3.9901    0.0000 C   0  0
  -10.0344    5.3121    0.0000 C   0  0
   -8.5352    5.3593    0.0000 C   0  0
  -12.2434    3.9460    0.0000 C   0  0
  -12.9545    2.6253    0.0000 O   0  0
  -13.0325    5.2226    0.0000 N   0  0
  -14.5327    5.1785    0.0000 C   0  0
  -15.3218    6.4552    0.0000 C   0  0
  -16.8212    6.4133    0.0000 C   0  0
  -17.6073    7.6908    0.0000 C   0  0
  -16.8940    9.0103    0.0000 C   0  0
  -15.3945    9.0523    0.0000 N   0  0
  -14.6085    7.7748    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23301

> <plate>
PLATE 010

> <well>
B4

> <supplier_cmpd_name>
STF-118804

> <ctcr_id>
7928

> <supplier_cmpd_id>
T6682

> <smiles>
Cc1ccc(cc1)[S](=O)(=O)Cc2nc(oc2C)c3ccc(cc3)C(=O)NCc4cccnc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{NAMPT}

> <broad_moa>
{"NAMPT inhibitor"}

> <synonyms>
{TF11880,STF-118804,STF118804,894187-61-2,894187612,"STF 118804",4-(5-Methyl-4-(tosylmethyl)oxazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide,4(5Methyl4(tosylmethyl)oxazol2yl)N(pyridin3ylmethyl)benzamide,C
25H23N3O4S,CHEMBL4303625,SCHEMBL12468873,AOB2357,EX-A666,EXA666,SYN5148,HMS3653C12,BCP09741,ZINC9212098,2731AH,MFCD14918065,s7316,AK,T6682,S7316}

> <pdid>
PD010354

> <targets>
{Apoptosis,NAMPT}

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

> <pubchem_cids>
{20916937}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8525    1.3572    0.0000 C   0  0
   -8.8524    0.2390    0.0000 C   0  0
   -8.0978   -1.0574    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 S   0  0
   -8.7032   -2.4298    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 17 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23302

> <plate>
PLATE 010

> <well>
B5

> <supplier_cmpd_name>
TB5

> <ctcr_id>
11813

> <supplier_cmpd_id>
T3596

> <smiles>
CN(C)c1ccc(cc1)/C=C/C(=O)c1ccc(s1)Br

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TB5,948841-07-4,948841074,(2E)-1-(5-BROMOTHIOPHEN-2-YL)-3-(4-(DIMETHYLAMINO)PHENYL)PROP-2-EN-1-ONE,(2E)1(5BROMOTHIOPHEN2YL)3(4(DIMETHYLAMINO)PHENYL)PROP2EN1ONE,EX-A1231,EXA1231,ZINC48502322,"TB5, >=9
8 (HPLC)",CS-6169,CS6169,HY-100975,HY100975,S6602,(2E)-1-(5-Bromo-2-thienyl)-3-(4-(dimethylamino)phenyl)-2-propen-1-one,(2E)1(5Bromo2thienyl)3(4(dimethylamino)phenyl)2propen1one,(E)-1-(5-bromothiophen
-2-yl,(E)1(5bromothiophen2yl,T3596}

> <pdid>
PD061188

> <targets>
{hMAO-B}

> <classes>
{Metabolism}

> <pubchem_cids>
{101571768}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3038    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -1.3062    9.7509    0.0000 F   0  0
    1.2997    5.2547    0.0000 C   0  0
    1.3046    3.7546    0.0000 C   0  0
    2.6060    3.0088    0.0000 C   0  0
    3.9026    3.7629    0.0000 C   0  0
    3.8979    5.2629    0.0000 C   0  0
    2.5964    6.0088    0.0000 N   0  0
    5.1937    6.0201    0.0000 O   0  0
    5.1867    7.5201    0.0000 C   0  0
    2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 11 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
  1 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23303

> <plate>
PLATE 010

> <well>
B6

> <supplier_cmpd_name>
HSP990

> <ctcr_id>
11649

> <supplier_cmpd_id>
T6118

> <smiles>
c1(nc2c(c(n1)C)C(=O)N[C@H](C2)c1c(cc(cc1)F)c1cccc(n1)OC)N

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Mitotic G2-G2/M phases","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","an
d heat production by uncoupling proteins.","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic c
entrosomes"}

> <broad_targets>
{HSP90AA1,HSP90AB1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{NVP-HSP990,NVPHSP990,934343-74-5,934343745,HSP-990,HSP990,"HSP990 (NVP-HSP990)","HSP990 (NVPHSP990)",NVP-HSP990(HSP990),NVPHSP990(HSP990),UNII-E0WBA7B62L,UNIIE0WBA7B62L,E0WBA7B62L,CHEMBL3360305,SCHEM
BL1351184,NVP-HSP-990,"NVP-HSP990,HSP990","NVPHSP990,HSP990",DTXSID50239429,4u93,"HSP990, NVP-HSP990","HSP990, NVPHSP990",AOB87737,EX-A1560,EXA1560,"NVP-HSP990 (HSP990)","NVPHSP990 (HSP990)",2608AH,T6
118}

> <pdid>
PD010624

> <targets>
{HSP90¦Á,HSP90¦Â,Apoptosis,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46216556}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    2.6609   -6.1420    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 14 16  1  0
 16  5  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20  4  1  0
 20 21  1  0
 20 22  1  0
 22  2  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23304

> <plate>
PLATE 010

> <well>
B7

> <supplier_cmpd_name>
Meprednisone

> <ctcr_id>
6775

> <supplier_cmpd_id>
T6580

> <smiles>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{}

> <synonyms>
{Betapar,Betanisona,Bitanisone,Betalone,Lepicortin-beta,Lepicortinbeta,"Deltisona B","Deltacortene beta",Betapred,"Deltacortone Beta",NSC-527579,NSC527579,"Dexamethasone Impurity J",16.beta.-Methylpre
dnisone,16.beta.Methylprednisone,AKOS015895270,LS-14958,LS14958,FT-0659009,FT0659009,FT-0671646,FT0671646,Preg,T6580,S1689,Meprednisone}

> <pdid>
PD012156

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4063}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 67 72  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0  2  0  0  0
    5.1876    6.0124    0.0000 C   0  0  2  0  0  0
    5.1824    7.5124    0.0000 C   0  0  1  0  0  0
    3.8807    8.2579    0.0000 C   0  0  2  0  0  0
    2.5843    7.5034    0.0000 C   0  0  1  0  0  0
    2.5895    6.0034    0.0000 O   0  0
    1.2835    8.2520    0.0000 O   0  0
    1.2804    9.7528    0.0000 C   0  0
    2.5782   10.5051    0.0000 O   0  0
   -0.0204   10.5014    0.0000 C   0  0
   -0.0256   12.0014    0.0000 C   0  0
   -1.3272   12.7470    0.0000 C   0  0
   -2.6237   11.9925    0.0000 C   0  0
   -2.6185   10.4925    0.0000 C   0  0
   -1.3169    9.7470    0.0000 C   0  0
   -3.9150    9.7380    0.0000 O   0  0
   -3.9253   12.7380    0.0000 O   0  0
   -1.3324   14.2470    0.0000 O   0  0
    3.8786    9.7588    0.0000 O   0  0
    5.1768   10.5118    0.0000 C   0  0
    6.4772    9.7641    0.0000 O   0  0
    5.1747   12.0126    0.0000 C   0  0
    6.4712   12.7672    0.0000 C   0  0
    6.4660   14.2672    0.0000 C   0  0
    5.1644   15.0127    0.0000 C   0  0
    3.8679   14.2583    0.0000 C   0  0
    3.8731   12.7583    0.0000 C   0  0
    2.5663   15.0038    0.0000 O   0  0
    5.1592   16.5127    0.0000 O   0  0
    7.7624   15.0217    0.0000 O   0  0
    6.4811    8.2647    0.0000 O   0  0
    7.7823    7.5169    0.0000 C   0  0
    7.7849    6.0169    0.0000 O   0  0
    9.0810    8.2692    0.0000 C   0  0
   10.3827    7.5237    0.0000 C   0  0
   11.6792    8.2782    0.0000 C   0  0
   11.6740    9.7782    0.0000 C   0  0
   10.3724   10.5237    0.0000 C   0  0
    9.0759    9.7692    0.0000 C   0  0
   10.3672   12.0237    0.0000 O   0  0
   12.9705   10.5326    0.0000 O   0  0
   12.9808    7.5327    0.0000 O   0  0
    6.4884    5.2639    0.0000 O   0  0
    6.4915    3.7631    0.0000 C   0  0
    5.1938    3.0108    0.0000 O   0  0
    7.7924    3.0145    0.0000 C   0  0
    7.7977    1.5145    0.0000 C   0  0
    9.0993    0.7690    0.0000 C   0  0
   10.3957    1.5236    0.0000 C   0  0
   10.3905    3.0236    0.0000 C   0  0
    9.0889    3.7690    0.0000 C   0  0
   11.6869    3.7781    0.0000 O   0  0
   11.6974    0.7781    0.0000 O   0  0
    9.1045   -0.7309    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  1
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 27 29  1  0
 26 30  1  0
 25 31  1  0
 17 32  1  6
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 39 41  1  0
 38 42  1  0
 37 43  1  0
 16 44  1  1
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 51 53  1  0
 50 54  1  0
 49 55  1  0
 15 56  1  6
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 59  1  0
 63 65  1  0
 62 66  1  0
 61 67  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23305

> <plate>
PLATE 010

> <well>
B8

> <supplier_cmpd_name>
1,2,3,4,6-O-Pentagalloylglucose

> <ctcr_id>
11814

> <supplier_cmpd_id>
T3794

> <smiles>
c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O

> <pd_targets>
{F10,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,ANTXR2,XDH,BACE1,AMY1A,F2,SQLE,NS3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,Kinase,Oxidoreductase,Hydrolase,"Serine protease","Protein Kinase","Aspartic protease","Serine protease PA clan","AGC protein kinase group","Aspartic protease A
A clan","Serine protease S1A subfamily","AGC protein kinase PKC family","Aspartic protease A1A subfamily","Serine protease S29 family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Lanosterol biosynthesis pathway","PA: Serine (S) Peptidases","AA: Aspartic (A) Peptidases","S1: Chymotrypsin","A1: Pepsin"}

> <pathway_reactome>
{Disease,Metabolism,"Metabolism of proteins","Diseases of hemostasis","Infectious disease","Metabolism of nucleotides","Amyloid fiber formation","Metabolism of lipids","Defects of contact activation s
ystem (CAS) and kallikrein/kinin system (KKS)","Uptake and actions of bacterial toxins","Nucleobase catabolism","Metabolism of steroids","Defective factor IX causes hemophilia B","Uptake and function 
of anthrax toxins","Purine catabolism","Defective factor VIII causes hemophilia A","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Defective F9 variant does not activate FX","Defective F8 c
leavage by thrombin","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{14937-32-7,14937327,"1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose","1,2,3,4,6pentaOgalloylbetaDglucopyranose","1,2,3,4,6-Pentagalloylglucose","1,2,3,4,6Pentagalloylglucose","Pentagalloyl glucose","
1,2,3,4,6-Pgg","1,2,3,4,6Pgg","1,2,3,4,6-Penta-O-galloyl-beta-D-glucose","1,2,3,4,6PentaOgalloylbetaDglucose","1,2,3,4,6-o-Pentagalloylglucose","1,2,3,4,6oPentagalloylglucose",UNII-3UI3K8W93I,UNII3UI3
K8W93I,1,2,3,4,T3794,"1,2,3,4,6-O-Pentagalloylglucose"}

> <pdid>
PD011954

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{65238}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 56 62  0  0  1  0            999 V2000
    5.2057   -0.0033    0.0000 C   0  0
    6.5028   -0.7566    0.0000 C   0  0  2  0  0  0
    6.5066    0.7434    0.0000 C   0  0
    7.8075    1.4901    0.0000 C   0  0
    9.1047    0.7368    0.0000 C   0  0  1  0  0  0
    9.1009   -0.7632    0.0000 C   0  0
    7.7999   -1.5099    0.0000 C   0  0  2  0  0  0
    7.7961   -3.0099    0.0000 C   0  0
    6.4952   -3.7566    0.0000 C   0  0
    5.1981   -3.0033    0.0000 C   0  0  2  0  0  0
    5.2019   -1.5033    0.0000 C   0  0  2  0  0  0
    3.9047   -0.7500    0.0000 C   0  0
    2.6038   -1.4967    0.0000 C   0  0
    2.6000   -2.9967    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
    3.8933   -5.2500    0.0000 C   0  0
    2.5924   -5.9967    0.0000 C   0  0
    1.2953   -5.2434    0.0000 C   0  0  2  0  0  0
    1.2991   -3.7434    0.0000 C   0  0  1  0  0  0
    0.0019   -2.9901    0.0000 C   0  0
   -1.2990   -3.7368    0.0000 C   0  0
   -1.3028   -5.2368    0.0000 C   0  0
   -0.0057   -5.9901    0.0000 C   0  0
   -1.2598   -2.2373    0.0000 C   0  0
   -2.5821   -4.5139    0.0000 C   0  0
    2.7739   -4.9865    0.0000 C   0  0
    3.1180   -4.0476    0.0000 O   0  0
    3.7365   -6.1381    0.0000 O   0  0
    3.2214   -7.5477    0.0000 C   0  0  1  0  0  0
    1.7443   -7.8094    0.0000 C   0  0  1  0  0  0
    1.2324   -9.2194    0.0000 C   0  0  2  0  0  0
    2.1974  -10.3677    0.0000 C   0  0  1  0  0  0
    3.6745  -10.1061    0.0000 C   0  0  2  0  0  0
    4.1864   -8.6961    0.0000 O   0  0
    4.6377  -11.2570    0.0000 C   0  0
    4.1237  -12.6662    0.0000 O   0  0
    1.8561  -11.3076    0.0000 O   0  0
   -0.2446   -9.4810    0.0000 O   0  0
    0.7792   -6.6611    0.0000 O   0  0
    4.7619   -4.2522    0.0000 C   0  0
    5.1955   -4.0033    0.0000 C   0  0
    9.0747   -1.7628    0.0000 C   0  0
   10.3839    0.0139    0.0000 C   0  0
   10.4048    1.4866    0.0000 O   0  0
   10.4065    2.9874    0.0000 C   0  0  1  0  0  0
   11.7048    3.7387    0.0000 C   0  0  1  0  0  0
   11.7034    5.2387    0.0000 C   0  0  2  0  0  0
   10.4037    5.9875    0.0000 C   0  0  1  0  0  0
    9.1053    5.2363    0.0000 C   0  0  2  0  0  0
    9.1067    3.7363    0.0000 O   0  0
    7.8064    5.9882    0.0000 C   0  0
    7.8072    7.4882    0.0000 O   0  0
    6.5068    5.2393    0.0000 O   0  0
   10.4023    7.4875    0.0000 O   0  0
   13.0018    5.9899    0.0000 O   0  0
   13.0046    2.9900    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 21 25  1  0
 18 26  1  6
 26 27  2  0
 26 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 33 35  1  6
 35 36  1  0
 32 37  1  1
 31 38  1  6
 30 39  1  1
 15 40  1  1
 10 41  1  6
  6 42  1  0
  6 43  1  0
  5 44  1  6
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 45  1  0
 49 51  1  6
 51 52  2  0
 51 53  1  0
 48 54  1  1
 47 55  1  6
 46 56  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23306

> <plate>
PLATE 010

> <well>
B9

> <supplier_cmpd_name>
Chikusetsusaponin IVa

> <ctcr_id>
11815

> <supplier_cmpd_id>
T3863

> <smiles>
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chikusetsusaponin iva","Calenduloside F",51415-02-2,51415022,"Chikusetsu saponin iva",Chikusetsusaponin-IVa,ChikusetsusaponinIVa,UNII-T3FU6ZPR5V,UNIIT3FU6ZPR5V,T3FU6ZPR5V,CHEBI:67977,"Chikusetsu sap
onin a",SCHEMBL2987898,CHEMBL1095348,HY-N0818,HYN0818,s9116,ZINC85643466,AKOS03751467,T3863,"Chikusetsusaponin IVa"}

> <pdid>
PD052576

> <targets>
{AMPK}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{13909684}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 14 15  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23307

> <plate>
PLATE 010

> <well>
B10

> <supplier_cmpd_name>
Deoxyarbutin

> <ctcr_id>
127

> <supplier_cmpd_id>
T6463

> <smiles>
Oc1ccc(OC2CCCCO2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"tyrosinase inhibitor"}

> <synonyms>
{ARBUTI,Deoxyarbutin,53936-56-4,53936564,4-((Tetrahydro-2H-pyran-2-yl)oxy)phenol,4((Tetrahydro2Hpyran2yl)oxy)phenol,4-(oxan-2-yloxy)phenol,4(oxan2yloxy)phenol,"Tetrahydropyranyloxy phenol",4-(Tetrahyd
ro-2H-pyran-2-yloxy)phenol,4(Tetrahydro2Hpyran2yloxy)phenol,"Phenol, 4-((tetrahydro-2H-pyran-2-yl)oxy)-","Phenol, 4((tetrahydro2Hpyran2yl)oxy)",4-((2-Tetrahydropyranyl)oxy)phenol,4((2Tetrahydropyranyl
)oxy)phenol,MFCD099709,T6463,S4132}

> <pdid>
PD010428

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11745519}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 73 81  0  0  1  0            999 V2000
    3.2687    3.4033    0.0000 C   0  0
    3.5840    2.4543    0.0000 C   0  0  1  0  0  0
    2.7117    1.2364    0.0000 C   0  0  1  0  0  0
    3.6011    0.0286    0.0000 C   0  0  2  0  0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7961   -2.9955    0.0000 C   0  0  1  0  0  0
   -9.0978   -3.7410    0.0000 C   0  0  1  0  0  0
  -10.3943   -2.9865    0.0000 C   0  0  2  0  0  0
  -10.3891   -1.4865    0.0000 C   0  0  1  0  0  0
   -9.0875   -0.7410    0.0000 C   0  0  2  0  0  0
   -7.7910   -1.4955    0.0000 O   0  0
   -9.0854    0.7599    0.0000 C   0  0
  -10.3829    1.5125    0.0000 O   0  0
  -11.6878   -0.7342    0.0000 O   0  0
  -12.9891   -1.4820    0.0000 C   0  0  1  0  0  0
  -14.2882   -0.7321    0.0000 C   0  0  1  0  0  0
  -15.5872   -1.4821    0.0000 C   0  0  1  0  0  0
  -15.5872   -2.9821    0.0000 C   0  0  2  0  0  0
  -14.2882   -3.7321    0.0000 C   0  0  1  0  0  0
  -12.9891   -2.9821    0.0000 O   0  0
  -14.2882   -5.2321    0.0000 C   0  0
  -16.8862   -3.7321    0.0000 O   0  0
  -16.8863   -0.7321    0.0000 O   0  0
  -14.2882    0.7679    0.0000 O   0  0
  -11.6959   -3.7320    0.0000 O   0  0
   -9.1000   -5.2418    0.0000 O   0  0
   -7.8018   -5.9949    0.0000 C   0  0  1  0  0  0
   -7.8017   -7.4949    0.0000 C   0  0  1  0  0  0
   -6.5027   -8.2450    0.0000 C   0  0  1  0  0  0
   -5.2037   -7.4950    0.0000 C   0  0  2  0  0  0
   -5.2036   -5.9950    0.0000 C   0  0  1  0  0  0
   -6.5026   -5.2450    0.0000 O   0  0
   -3.9045   -5.2450    0.0000 C   0  0
   -3.9046   -8.2450    0.0000 O   0  0
   -6.5028   -9.7450    0.0000 O   0  0
   -9.1008   -8.2449    0.0000 O   0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.4428    2.2431    0.0000 C   0  0
    5.0231    0.4999    0.0000 O   0  0
    5.0135    1.9999    0.0000 C   0  0  2  0  0  0
    4.8249    3.4754    0.0000 C   0  0
    3.4502    4.0776    0.0000 C   0  0
    3.2834    5.5691    0.0000 C   0  0  1  0  0  0
    4.4914    6.4584    0.0000 C   0  0
    1.9087    6.1713    0.0000 C   0  0
    1.7419    7.6629    0.0000 O   0  0
    0.3672    8.2651    0.0000 C   0  0  1  0  0  0
    0.1984    9.7556    0.0000 C   0  0  1  0  0  0
   -1.1768   10.3547    0.0000 C   0  0  2  0  0  0
   -2.3832    9.4633    0.0000 C   0  0  1  0  0  0
   -2.2144    7.9728    0.0000 C   0  0  2  0  0  0
   -0.8393    7.3737    0.0000 O   0  0
   -3.4233    7.0834    0.0000 C   0  0
   -4.7977    7.6844    0.0000 O   0  0
   -3.7584   10.0623    0.0000 O   0  0
   -1.3455   11.8451    0.0000 O   0  0
    1.4048   10.6470    0.0000 O   0  0
    6.3780    1.3768    0.0000 O   0  0
  2  1  1  6
  3  2  1  1
  3  4  1  0
  4  5  1  1
  6  5  1  1
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11  6  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 18 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 25 27  1  1
 27 28  1  0
 24 29  1  6
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  1  0
 34 36  1  1
 33 37  1  6
 32 38  1  1
 31 39  1  1
 23 40  1  1
 22 41  1  6
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 42  1  0
 46 48  1  1
 45 49  1  6
 44 50  1  1
 43 51  1  1
 15 52  1  1
  7 53  1  1
  4 54  1  0
 54 55  1  0
 55  2  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  6
 58 60  1  0
 60 61  1  0
 62 61  1  6
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 62  1  0
 66 68  1  6
 68 69  1  0
 65 70  1  1
 64 71  1  6
 63 72  1  1
 55 73  1  6
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23308

> <plate>
PLATE 010

> <well>
B11

> <supplier_cmpd_name>
Protodioscin

> <ctcr_id>
11816

> <supplier_cmpd_id>
T2321

> <smiles>
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]2[C@H]3CC=C3[C@@]2(CC[C@@H](C3)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O
)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Protodioscin,55056-80-9,55056809,UNII-D0LC3PH24P,UNIID0LC3PH24P,D0LC3PH24P,"Furostanol I",MFCD03427682,"Saponin C",SCHEMBL786390,CHEBI:8588,"Tribulus Terrestris Protodioscin",EX-A3793,EXA3793,"Furost
-5-ene-3,22,26-triol 3-chacotrioside-26-glucopyranoside","Furost5ene3,22,26triol 3chacotrioside26glucopyranoside",HY-N0799,HYN0799,CP0107,s3,T2321}

> <pdid>
PD017414

> <targets>
{"Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{441891}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8933    0.7554    0.0000 C   0  0
    3.0257    1.2526    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.3170    2.2179    0.0000 O   0  0
    1.2999    2.2084    0.0000 C   0  0
    2.1662    1.7088    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17  7  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23309

> <plate>
PLATE 010

> <well>
C2

> <supplier_cmpd_name>
Voglibose

> <ctcr_id>
773

> <supplier_cmpd_id>
T6723

> <smiles>
OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O

> <pd_targets>
{GAA,SI,MGAM,AGL,MGAM2}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.2.1.- Glycosidases"}

> <pathway_reactome>
{Disease,"Digestion and absorption",Metabolism,"Diseases of metabolism",Digestion,"Metabolism of carbohydrates","Diseases of carbohydrate metabolism","Digestion of dietary carbohydrate","Glycogen meta
bolism","Glycogen storage diseases","Intestinal saccharidase deficiencies","Glycogen breakdown (glycogenolysis)","Glycogen storage disease type II (GAA)"}

> <broad_targets>
{MGAM}

> <broad_moa>
{"glucosidase inhibitor"}

> <synonyms>
{"AO 128",Voglibosa,AKOS015902441,MCULE-7006460094,MCULE7006460094,112653-29-9,112653299,LS-13902,LS13902,FT-0630921,FT0630921,A25630,S4101,Voglibose}

> <pdid>
PD000460

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5677}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 31  0  0  0  0            999 V2000
    8.8933    0.7380    0.0000 Na  0  3
    6.3933    0.7380    0.0000 Na  0  3
    1.2948   -3.7516    0.0000 O   0  5
    2.5951   -3.0039    0.0000 S   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 S   0  0
   -6.4773   -3.7652    0.0000 O   0  5
   -9.0751   -3.7791    0.0000 O   0  0
   -7.7722   -4.5220    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 N   0  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 18 24  1  0
 24 25  2  0
 25 15  1  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  CHG  4   1   1   2   1   3  -1  21  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23310

> <plate>
PLATE 010

> <well>
C3

> <supplier_cmpd_name>
Sodium Picosulfate

> <ctcr_id>
3078

> <supplier_cmpd_id>
T6675

> <smiles>
[Na+].[Na+].[O-][S](=O)(=O)Oc1ccc(cc1)C(c2ccc(O[S]([O-])(=O)=O)cc2)c3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium picosulfate",10040-45-6,10040456,"Picosulfate sodium",Laxoberon,"Sodium picosulphate",DA-1773,DA1773,UNII-VW106606Y8,UNIIVW106606Y8,Laxoberal,"4,4'-(2-Picolylidene)bis(phenylsulfuric acid) di
sodium salt","4,4'(2Picolylidene)bis(phenylsulfuric acid) disodium salt",Evacuol,"LA 391",Picolax,"Anhydrous Sodium Picosulfat",T6675,S4020,"Sodium Picosulfate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{68654,92131819}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -3.8974   -0.7525    0.0000 C   0  0
   -3.0315   -1.2526    0.0000 O   0  0
   -5.1971   -1.5031    0.0000 O   0  0
   -5.1979   -3.0031    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7986    2.9880    0.0000 C   0  0
   -3.5923    5.2153    0.0000 O   0  0
   -2.1008    5.3745    0.0000 C   0  0
   -1.4885    4.0052    0.0000 O   0  0
    0.3114    2.9665    0.0000 O   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 12  1  0
  5 26  1  0
 26 27  1  0
 27 28  1  0
 28  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23311

> <plate>
PLATE 010

> <well>
C4

> <supplier_cmpd_name>
Bicyclol

> <ctcr_id>
11265

> <supplier_cmpd_id>
T4121

> <smiles>
COc1c2c(c(c(c1)CO)c1c3c(c(cc1C(=O)OC)OC)OCO3)OCO2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HSPA1A,HSPB1}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{118159-48-1,118159481,"118159 48 1",UNII-9734122TH2,UNII9734122TH2,"UNII 9734122TH2",9734122TH2,"Bicyclol (WHO-DD)","Bicyclol (WHODD)","Bicyclol (WHO DD)","SY 801",CHEMBL482035,SCHEMBL9600725,"Bicycl
ol, >=98 (HPLC)",AOB5351,DTXSID30152026,BCP25554,HY-B0766,HYB0766,"HY B0766",ZINC2012988,2966AA,ANW-70752,ANW70752,"ANW 70752",s6453,AS-16866,AS16866,"AS 16866",J-003718,J003718,"J 003718",Q27271958,T
4121,Bicyclol}

> <pdid>
PD041447

> <targets>
{HBV}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{9821754}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -2.6060    6.0074    0.0000 C   0  0
   -1.3041    5.2624    0.0000 O   0  0
   -2.6113    7.5082    0.0000 N   0  0
   -1.3146    8.2640    0.0000 C   0  0
   -1.3199    9.7648    0.0000 C   0  0
   -0.0239   10.5202    0.0000 O   0  0
   -2.6217   10.5099    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23312

> <plate>
PLATE 010

> <well>
C5

> <supplier_cmpd_name>
Sivelestat

> <ctcr_id>
11267

> <supplier_cmpd_id>
T6986

> <smiles>
CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC(=O)O

> <pd_targets>
{ELANE,PRTN3,CELA1,CELA2A}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Cytokine Signaling in Immune system","Complement cascade","Signaling by Interleukins","Regulation of Complement cascade","Other interleukin signaling"}

> <broad_targets>
{CELA1,ELANE}

> <broad_moa>
{"elastase inhibitor"}

> <synonyms>
{Sivelestat,127373-66-4,127373664,Ono-5046,Ono5046,ONO5046,LY544349,"Sivelestat (ONO-5046)","Sivelestat (ONO5046)",UNII-DWI62G0P59,UNIIDWI62G0P59,"Sivelestat  free acid",C20H22N2O7S,EI546,CHEMBL76688,
DWI62G0P59,"127373-66-4 (free acid)","127373664 (free acid)",EI546;LY544349;ONO5046,2-(2-(4-(pivaloyloxy)phenylsulfonamido)b,2(2(4(pivaloyloxy)phenylsulfonamido)b,T6986}

> <pdid>
PD014273

> <targets>
{"neutrophil elastase"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{107706}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 18 18  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    1.3000   -0.7500    0.0000 O   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.5993    0.0004    0.0000 O   0  0
    5.1005   -3.8709    0.0000 C   0  0
    6.1021   -2.7543    0.0000 C   0  0
    7.1043   -1.6371    0.0000 C   0  0
    6.6387   -0.2103    0.0000 N   0  0
    7.6392    0.9050    0.0000 C   0  0  2  0  0  0
    9.1310    0.7482    0.0000 C   0  0
    9.7411    2.1185    0.0000 C   0  0
    8.6268    3.1215    0.0000 C   0  0
    8.6267    4.6215    0.0000 C   0  0
    7.3277    5.3715    0.0000 C   0  0
    6.0287    4.6215    0.0000 C   0  0
    6.0287    3.1215    0.0000 C   0  0
    7.3277    2.3715    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23313

> <plate>
PLATE 010

> <well>
C6

> <supplier_cmpd_name>
Rasagiline Mesylate

> <ctcr_id>
7169

> <supplier_cmpd_id>
T6962

> <smiles>
C[S](O)(=O)=O.C#CCN[C@@H]1CCc2ccccc12

> <pd_targets>
{MAOA,MAOB,ACHE,BCHE,BCL2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Oxidoreductase,Hydrolase,"Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Catecholamine turnover","Acetylcholine turnover","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{Metabolism,"Immune System","Biological oxidations","Metabolism of lipids","Innate Immune System","Phase I - Functionalization of compounds","Phospholipid metabolism","Nucleotide-binding domain","leuc
ine rich repeat containing receptor (NLR) signaling pathways","Amine Oxidase reactions","Glycerophospholipid biosynthesis",Inflammasomes,"Biogenic amines are oxidatively deaminated to aldehydes by MAO
A and MAOB","Synthesis of PC","The NLRP1 inflammasome"}

> <broad_targets>
{BCL2,MAOB}

> <broad_moa>
{"monoamine oxidase inhibitor"}

> <synonyms>
{"Rasagiline mesylate",161735-79-1,161735791,Azilect,"Rasagiline mesilate",TVP-1012,TVP1012,"(R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine methanesulfonate","(R)N(Prop2yn1yl)2,3dihydro1Hinden1am
ine methanesulfonate","Rasagiline (mesylate)","Rasagiline mesylate (USAN)",UNII-LH8C2JI290,UNIILH8C2JI290,MFCD08460604,LH8C2JI290,"TV 1012",NC,S2102,"Rasagiline Mesylate"}

> <pdid>
PD006676

> <targets>
{MAO}

> <classes>
{}

> <pubchem_cids>
{3052775}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 50 55  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
    1.1384   -2.6339    0.0000 C   0  0
    1.6026   -1.2066    0.0000 C   0  0
    3.0706   -0.8941    0.0000 C   0  0
    3.5348    0.5331    0.0000 C   0  0
    5.0027    0.8456    0.0000 N   0  0
    5.4688    2.2714    0.0000 C   0  0
    6.9365    2.5807    0.0000 C   0  0
    7.9383    1.4643    0.0000 C   0  0
    7.4723    0.0385    0.0000 C   0  0
    6.0046   -0.2708    0.0000 C   0  0
    9.4075    1.7708    0.0000 N   0  0
   10.4083    0.6523    0.0000 C   0  0
    9.9398   -0.7727    0.0000 O   0  0
   11.8775    0.9588    0.0000 C   0  0
   12.8793   -0.1576    0.0000 C   0  0
   14.3471    0.1517    0.0000 C   0  0
   14.8131    1.5775    0.0000 C   0  0
   13.8113    2.6939    0.0000 C   0  0
   12.3436    2.3846    0.0000 C   0  0
   12.4131   -1.5841    0.0000 C   0  0
   10.9458   -1.8959    0.0000 C   0  0
   10.4821   -3.3224    0.0000 C   0  0
   11.4856   -4.4373    0.0000 C   0  0
   12.9529   -4.1256    0.0000 C   0  0
   13.4166   -2.6991    0.0000 C   0  0
   11.0216   -5.8646    0.0000 C   0  0
    9.5546   -6.1772    0.0000 F   0  0
   12.0255   -6.9791    0.0000 F   0  0
   10.5586   -7.2913    0.0000 F   0  0
   -0.7934   -4.3741    0.0000 C   0  0
   -2.2608   -4.6855    0.0000 O   0  0
    0.2101   -5.4901    0.0000 N   0  0
   -0.2537   -6.9174    0.0000 C   0  0
    0.7498   -8.0334    0.0000 C   0  0
    0.2863   -9.4600    0.0000 F   0  0
    2.2172   -7.7220    0.0000 F   0  0
    1.7534   -9.1483    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
  7 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23314

> <plate>
PLATE 010

> <well>
C7

> <supplier_cmpd_name>
Lomitapide

> <ctcr_id>
11270

> <supplier_cmpd_id>
T6267

> <smiles>
c1cccc2c1C(c1c2cccc1)(CCCCN1CCC(CC1)NC(=O)c1c(cccc1)c1ccc(cc1)C(F)(F)F)C(=O)NCC(F)(F)F

> <pd_targets>
{MTTP,P4HB}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Transport of small molecules","Plasma lipoprotein assembly",remodeling,"and clearance","Chylomicron assembly"}

> <broad_targets>
{MTTP}

> <broad_moa>
{"microsomal trigylceride transfer protein inhibitor"}

> <synonyms>
{Lomitapide,182431-12-5,182431125,"182431 12 5",AEGR-733,AEGR733,"AEGR 733",BMS-201038,BMS201038,"BMS 201038",Lojuxta,Juxtapid,"Lomitapide free base",UNII-82KUB0583F,UNII82KUB0583F,"UNII 82KUB0583F",A
EGR-733(Lomitapide),AEGR733(Lomitapide),"AEGR 733(Lomitapide)",AEGR-733;BMS-201038,AEGR733;BMS201038,"AEGR 733;BMS 201038",CHEMBL354541,CHEBI:72297,82KUB0583F,"182431-12-5 (free base)","182431125 (fre
e base)","182431 12 5 (free base)",T6267}

> <pdid>
PD009190

> <targets>
{MTP}

> <classes>
{Metabolism}

> <pubchem_cids>
{9853053}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 38 37  0  0  0  0            999 V2000
   15.1253    0.0032    0.0000 O   0  0
   12.6253    0.0032    0.0000 O   0  0
   10.1253    0.0032    0.0000 O   0  0
    7.6253    0.0032    0.0000 Cl  0  0
    5.1250    4.3735    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 O   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -0.0126    6.0112    0.0000 C   0  0
   -6.4955    0.7438    0.0000 S   0  0
   -7.7955    1.4922    0.0000 O   0  0
   -6.4976    2.2438    0.0000 O   0  0
   -6.4940   -0.7570    0.0000 N   0  0
   -7.7924   -1.5082    0.0000 C   0  0
   -7.7909   -3.0082    0.0000 C   0  0
   -6.4912   -3.7570    0.0000 N   0  0
   -6.4867   -5.2578    0.0000 C   0  0
   -5.1858   -6.0047    0.0000 C   0  0
   -5.1929   -3.0058    0.0000 C   0  0
   -5.1943   -1.5058    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 12  1  0
 17 18  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 31  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23315

> <plate>
PLATE 010

> <well>
C8

> <supplier_cmpd_name>
Vardenafil hydrochloride trihydrate

> <ctcr_id>
6408

> <supplier_cmpd_id>
T4097

> <smiles>
O.O.O.Cl.CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4

> <pd_targets>
{PDE1A,PDE1B,PDE5A,GPCPD1,PLIN1,PDE11A,CFTR,PDE7A,PDE7B,HNF4A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE3A,PDE3B,PDE9A,KCNH2,PDE2A,PDE10A,PDE8A,PLIN5,PDE4A,PDE4B,PDE4C,PDE4D,PDE1C,KCND3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Phosphodiesterase,"Other ion channel","Voltage-gated ion channel","Phosphodiesterase 1","Phosphodiesterase 5","Phosphodiesterase 11","Chloride channel","Ph
osphodiesterase 7","Phosphodiesterase 6","Phosphodiesterase 3","Phosphodiesterase 9","Potassium channels","Phosphodiesterase 2","Phosphodiesterase 10","Phosphodiesterase 8","Phosphodiesterase 4","Volt
age-gated calcium channel","Phosphodiesterase 1A","Phosphodiesterase 5A","Phosphodiesterase 11A","Cystic fibrosis transmembrane conductance regulator","Phosphodiesterase 7A","Phosphodiesterase 1B","Ph
osphodiesterase 6A","Phosphodiesterase 3A","Phosphodiesterase 9A","Voltage-gated potassium channel","Phosphodiesterase 2A","Phosphodiesterase 10A","Phosphodiesterase 8A","Phosphodiesterase 4A"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cyclic nucleotide turnover/signalling","Other ion channels","Nuclear hormone receptors","Voltage-gated ion channels",Phosphodiesterases,3',"5'-cyclic nucleotide (PDE
s)","Chloride channels","2A. Hepatocyte nuclear factor-4 receptors","Potassium channels","Voltage-gated calcium channels",CFTR,"Voltage-gated potassium channels"}

> <pathway_reactome>
{Hemostasis,Metabolism,Autophagy,"Signal Transduction","Gene expression (Transcription)","Muscle contraction","Developmental Biology","Platelet homeostasis","Metabolism of lipids",Macroautophagy,"Intr
acellular signaling by second messengers","RNA Polymerase II Transcription","Cardiac conduction","Signaling by GPCR","Nervous system development","Nitric oxide stimulates guanylate cyclase","Phospholi
pid metabolism","Triglyceride metabolism","Selective autophagy","DAG and IP3 signaling","Generic Transcription Pathway","Phase 3 - rapid repolarisation","GPCR downstream signalling","Phase 1 - inactiv
ation of fast Na+ channels","Axon guidance","cGMP effects","Glycerophospholipid biosynthesis","Triglyceride catabolism",Aggrephagy,"CaM pathway","Nuclear Receptor transcription pathway","G alpha (s) s
ignalling events","NCAM signaling for neurite out-growth","G alpha (i) signalling events","Hydrolysis of LPC","Calmodulin induced events","NCAM1 interactions","Visual phototransduction","Cam-PDE 1 act
ivation","The phototransduction cascade","Activation of the phototransduction cascade"}

> <broad_targets>
{PDE5A,PDE6G,PDE6H}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{"Vardenafil HCl Trihydrate",T4097,T4480,S2515,"Vardenafil hydrochloride trihydrate","Vardenafil dihydrochloride"}

> <pdid>
PD009681

> <targets>
{PDE}

> <classes>
{Metabolism}

> <pubchem_cids>
{6918463}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    6.4870   -5.2597    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -5.1957   -2.9984    0.0000 C   0  0
   -6.4959   -3.7463    0.0000 C   0  0
   -6.4983   -5.2463    0.0000 C   0  0
   -5.2004   -5.9984    0.0000 C   0  0
   -5.2028   -7.4984    0.0000 C   0  0
   -3.9050   -8.2504    0.0000 C   0  0
   -2.6047   -7.5025    0.0000 C   0  0
   -2.6024   -6.0025    0.0000 C   0  0
   -3.9002   -5.2504    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8978    2.2504    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 24  1  0
 29 20  1  0
 11 30  1  0
 10 31  1  0
 31 32  3  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23316

> <plate>
PLATE 010

> <well>
C9

> <supplier_cmpd_name>
UCPH-101

> <ctcr_id>
11817

> <supplier_cmpd_id>
T4138

> <smiles>
COC1=CC=C(C=C1)C2C(=C(OC3=C2C(=O)CC(C3)C4=CC=CC5=CC=CC=C54)N)C#N

> <pd_targets>
{SLC1A3}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC01 family of amino acid transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC1 family of amino acid transporters","Glutamate transporter subfamily"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC1A3 causes episodic ataxia 6 (EA6)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CPH10,UCPH-101,UCPH101,1118460-77-7,1118460777,"UCPH 101",C27H22N2O3,SCHEMBL562822,GTPL4609,DTXSID80649375,BCP29137,EX-A2602,EXA2602,AKOS024457635,CS-7960,CS7960,BS-14421,BS14421,HY-10914,HY10914,AK0
0779532,J-002643,J002643,Q27089063,T4138}

> <pdid>
PD051020

> <targets>
{EAAT1}

> <classes>
{Metabolism}

> <pubchem_cids>
{25223366}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    5.1250    4.3735    0.0000 O   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6608    1.8315    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1047   -0.0031    0.0000 C   0  0
    5.8528   -1.3032    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    7.5954   -3.5619    0.0000 C   0  0
    7.1272   -2.1368    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6071    5.9984    0.0000 O   0  0
   -0.0093    6.0025    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  2  0
 19  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  2  0
 26 27  1  0
 27 28  2  0
 28 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23317

> <plate>
PLATE 010

> <well>
C10

> <supplier_cmpd_name>
hnps-PLA Inhibitor

> <ctcr_id>
11818

> <supplier_cmpd_id>
T4192

> <smiles>
O=C(N)C(=O)c1c(CC)n(Cc2ccccc2)c2c1c(OCC(=O)N)ccc2

> <pd_targets>
{PLA2G2A}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Phospholipase A<sub>2</sub>"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Acyl chain remodelling of PC"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NPSPLA INHIBITO",185298-58-2,185298582,2-(4-(2-Amino-2-oxoethoxy)-1-benzyl-2-ethyl-1H-indol-3-yl)-2-oxoacetamide,2(4(2Amino2oxoethoxy)1benzyl2ethyl1Hindol3yl)2oxoacetamide,CHEMBL149434,VC-8582,VC858
2,"MDK-8582Hnps-PLA Inhibitor","MDK8582HnpsPLA Inhibitor",BCP17761,BDBM50055402,MFCD29035152,ZINC13445764,AKOS027252491,DS-016231,DS016231,2-(1-Benzyl-4-carbamoylmet,2(1Benzyl4carbamoylmet,T4192,"hnps
-PLA Inhibitor"}

> <pdid>
PD087490

> <targets>
{LTA(4)H-h,hnsPLA2}

> <classes>
{Immunology/Inflammation,Metabolism}

> <pubchem_cids>
{10833571}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 23  0  0  0  0            999 V2000
    3.4983  -20.3490    0.0000 C   0  0
    2.6191  -19.1337    0.0000 C   0  0
    3.2315  -17.7635    0.0000 C   0  0
    2.3519  -16.5475    0.0000 C   0  0
    2.9643  -15.1773    0.0000 C   0  0
    2.0846  -13.9613    0.0000 C   0  0
    2.6971  -12.5911    0.0000 C   0  0
    1.8174  -11.3750    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7527   -0.1510    0.0000 O   0  0
   -2.9539    2.3210    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23318

> <plate>
PLATE 010

> <well>
C11

> <supplier_cmpd_name>
TOFA

> <ctcr_id>
11819

> <supplier_cmpd_id>
T3988

> <smiles>
CCCCCCCCCCCCCCOc1ccc(o1)C(=O)O

> <pd_targets>
{TDP1,FTL,ACACA,ACACB,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator",Hydrolase,Ligase,Reader,Bromodomain}

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

> <pathway_reactome>
{"DNA Repair","Vesicle-mediated transport",Disease,Metabolism,"DNA Double-Strand Break Repair","Membrane Trafficking","Diseases of metabolism","Metabolism of lipids","Nonhomologous End-Joining (NHEJ)"
,"trans-Golgi Network Vesicle Budding","Defects in vitamin and cofactor metabolism","Metabolism of steroids","Golgi Associated Vesicle Biogenesis","Defects in biotin (Btn) metabolism","Regulation of c
holesterol biosynthesis by SREBP (SREBF)","Defective HLCS causes multiple carboxylase deficiency","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{ACACA,ACACB}

> <broad_moa>
{"ACAT inhibitor"}

> <synonyms>
{TOFA,54857-86-2,54857862,"5-(Tetradecyloxy)-2-furoic acid","5(Tetradecyloxy)2furoic acid",Olumacostat,"5-(Tetradecyloxy)-2-furancarboxylic acid","5(Tetradecyloxy)2furancarboxylic acid","5-Tetradecylo
xy-2-furonic acid","5Tetradecyloxy2furonic acid","2-Furancarboxylic acid, 5-(tetradecyloxy)-","2Furancarboxylic acid, 5(tetradecyloxy)",UNII-BI12FRY055,UNIIBI12FRY055,RMI-14514,RMI14514,"5-tetradecoxy
furan-2-carboxylic acid","5tetradecoxyfuran2carboxylic acid",AC,T3988}

> <pdid>
PD020497

> <targets>
{ACC1,Acetyl-CoA Carboxylase}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{115175}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -2.6016    7.4994    0.0000 O   0  0
   -1.3018    8.2481    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 N   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -9.0971    0.7319    0.0000 N   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9863    0.0000 O   0  0
  -10.3890   -1.5230    0.0000 C   0  0
  -10.3863   -3.0231    0.0000 N   0  0
  -11.6839   -3.7755    0.0000 N   0  0
  -12.9844   -3.0279    0.0000 C   0  0
  -12.9872   -1.5279    0.0000 C   0  0
  -11.6896   -0.7755    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 24 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23319

> <plate>
PLATE 010

> <well>
D2

> <supplier_cmpd_name>
MK-8617

> <ctcr_id>
11820

> <supplier_cmpd_id>
T4106

> <smiles>
COc1ccc(cc1)C(c1ccc(cc1)OC)NC(=O)c1cnc([nH]c1=O)c1nnccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K861,MK-8617,MK8617,1187990-87-9,1187990879,UNII-39RRC0G27V,UNII39RRC0G27V,39RRC0G27V,"MK 8617",SCHEMBL3407165,BCP25371,EX-A1986,EXA1986,s8443,AKOS032960451,ZINC143933089,ACN-041446,ACN041446,CCG-269
164,CCG269164,AK670649,DA-14841,DA14841,DS-19919,DS19919,HY-101023,HY101023,CS-0020731,CS0020731,FT-0710163,FT0710163,T4106}

> <pdid>

> <targets>
{PHD1,PHD2,PHD3}

> <classes>
{Metabolism,Chromatin/Epigenetic}

> <pubchem_cids>
{44230662}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
   12.2133   -0.2604    0.0000 C   0  0
   13.7133   -0.2469    0.0000 C   0  0
   12.9742   -1.4612    0.0000 C   0  0
   12.9846   -2.9620    0.0000 C   0  0
   11.6906   -3.7222    0.0000 N   0  0
   11.6988   -5.2222    0.0000 C   0  0
   10.4039   -5.9793    0.0000 C   0  0
    9.1007   -5.2366    0.0000 N   0  0
    9.0925   -3.7365    0.0000 C   0  0
   10.3874   -2.9794    0.0000 C   0  0
    7.8035   -5.9915    0.0000 C   0  0
    7.8092   -7.4915    0.0000 O   0  0
    6.5007   -5.2464    0.0000 C   0  0
    5.2032   -5.9990    0.0000 C   0  0
    3.9026   -5.2517    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    5.1971   -2.9990    0.0000 C   0  0
    6.4977   -3.7464    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23320

> <plate>
PLATE 010

> <well>
D3

> <supplier_cmpd_name>
Mitapivat

> <ctcr_id>
11821

> <supplier_cmpd_id>
T4223

> <smiles>
C1CC1CN1CCN(CC1)C(=O)c1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2

> <pd_targets>
{PKM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis}

> <broad_targets>
{}

> <broad_moa>
{"pyruvate kinase isozyme activator"}

> <synonyms>
{Mitapivat,PKR-IN-1,PKRIN1,1260075-17-9,1260075179,UNII-2WTV10SIKH,UNII2WTV10SIKH,2WTV10SIKH,AG-348,AG348,"PKM2 activator 1020",SCHEMBL2702716,CHEMBL4299940,GTPL10473,BCP19727,EX-A2626,EXA2626,s6508,"
PKR-IN-1; PKM2 activator 1020","PKRIN1; PKM2 activator 1020",ZINC140430983,CS-3895,CS3895,NCGC00386704-01,NCGC0038670401,NCGC00386704-02,NCGC0038670402,c,T4223}

> <pdid>
PD016563

> <targets>
{PKM2,Pyruvate Kinase}

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

> <pubchem_cids>
{59634741}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 11 11  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000    3.0000    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  5  8  1  1
  3  9  1  0
  1 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23321

> <plate>
PLATE 010

> <well>
D4

> <supplier_cmpd_name>
2-Deoxy-D-glucose

> <ctcr_id>
11822

> <supplier_cmpd_id>
T6742

> <smiles>
C1(OC(C[C@@H]([C@@H]1O)O)O)CO

> <pd_targets>
{AMPC,SLC2A1}

> <pathway_gtopdb>
{Enzyme,Transporter,Hydrolase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC02 family of hexose and sugar alcohol transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC2 family of hexose and sugar alcohol transporters","Class I transporters"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)"}

> <broad_targets>
{SLC2A1,SLC2A2,SLC2A3,SLC2A4}

> <broad_moa>
{"glycolysis inhibitor"}

> <synonyms>
{2DeoxyDglucose,T6742,2-Deoxy-D-glucose}

> <pdid>
PD008918

> <targets>
{glycolysis}

> <classes>
{Others}

> <pubchem_cids>
{89201359}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 31  0  0  1  0            999 V2000
    5.1020   -6.1216    0.0000 C   0  0
    3.8914   -5.2577    0.0000 N   0  0
    2.6749   -6.1134    0.0000 C   0  0
    3.1336   -7.5415    0.0000 C   0  0
    4.6336   -7.5466    0.0000 C   0  0
    3.8935   -3.7569    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2956   -3.7547    0.0000 N   0  0
    1.2952   -5.2556    0.0000 C   0  0
    2.1612   -5.7555    0.0000 O   0  0
   -0.0043   -6.0064    0.0000 C   0  0
   -0.0047   -7.5072    0.0000 C   0  0
   -1.3042   -8.2581    0.0000 C   0  0
   -1.3047   -9.7589    0.0000 C   0  0
   -2.6042  -10.5098    0.0000 C   0  0
   -2.6046  -12.0106    0.0000 C   0  0
   -3.9034  -12.7610    0.0000 C   0  0
    2.5973   -1.5030    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 18 29  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23322

> <plate>
PLATE 010

> <well>
D5

> <supplier_cmpd_name>
Genz-123346 free base

> <ctcr_id>
11241

> <supplier_cmpd_id>
T4049

> <smiles>
C1N(CCC1)C[C@@H](NC(=O)CCCCCCC)[C@@H](c1cc2OCCOc2cc1)O

> <pd_targets>
{UGCG}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Ceramide turnover","Ceramide glucosyltransferase"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Sphingolipid metabolism","Glycosphingolipid metabolism"}

> <broad_targets>
{UGCG}

> <broad_moa>
{"glucosylceramidase inhibitor"}

> <synonyms>
{ELIGLUSTAT,491833-29-5,491833295,"Genz 99067",Genz-99067,Genz99067,GENZ-112638,GENZ112638,UNII-DR40J4WA67,UNIIDR40J4WA67,"Eliglustat free base",DR40J4WA67,CHEBI:82752,"491833-29-5 (free base)","49183
3295 (free base)",MFCD19443735,"Eliglustat (USAN:INN)","Eliglustat (USAN/INN)",Eliglustat(Genz-99067),Eliglustat(Genz99067),Eliglustat;,T4049,T3663,"Genz-123346 free base",Eliglustat}

> <pdid>
PD009396

> <targets>
{"glucosylceramide synthase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{23652731}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 S   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 S   0  0
    3.8912    5.2578    0.0000 N   0  0
    5.1876    6.0124    0.0000 C   0  0
    5.1824    7.5124    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    2.5843    7.5034    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23323

> <plate>
PLATE 010

> <well>
D6

> <supplier_cmpd_name>
PKM2 inhibitor

> <ctcr_id>
11824

> <supplier_cmpd_id>
T4170

> <smiles>
CC1=C(C(=O)c2ccccc2C1=O)CSC(=S)N1CCCCC1

> <pd_targets>
{PKLR,PKM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Glucose metabolism",Glycolysis}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PKM2 inhibitor",94164-88-2,94164882,PKM2-IN-1,PKM2IN1,"PKM2 inhibitor(compound 3k)",MDK4882,CHEMBL4128703,BCP23555,EX-A2027,EXA2027,BDBM50271043,s8616,CCG-267978,CCG267978,CS-8094,CS8094,BS-17939,BS
17939,HY-103617,HY103617,AK00798846,T4170}

> <pdid>
PD078528

> <targets>
{PKM1,PKM2,Pyruvate Kinase}

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

> <pubchem_cids>
{131698387}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 N   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.2568   -0.5852    0.0000 C   0  0
    5.6819   -1.0556    0.0000 C   0  0
    5.9881   -2.5249    0.0000 C   0  0
    7.4125   -2.9951    0.0000 O   0  0
    4.8690   -3.5237    0.0000 O   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 C   0  0
    2.7342    2.9815    0.0000 C   0  0
    1.6114    3.9772    0.0000 C   0  0
    0.1605    3.6178    0.0000 C   0  0
   -0.8791    4.6991    0.0000 C   0  0
   -0.4626    6.1401    0.0000 C   0  0
    0.9936    6.4999    0.0000 C   0  0
    2.0333    5.4186    0.0000 C   0  0
   -1.5028    7.2219    0.0000 N   0  0
   -2.9738    7.0029    0.0000 C   0  0
   -3.6264    8.3535    0.0000 C   0  0
   -2.5435    9.3915    0.0000 N   0  0
   -1.2217    8.6823    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23324

> <plate>
PLATE 010

> <well>
D7

> <supplier_cmpd_name>
N6022

> <ctcr_id>
11825

> <supplier_cmpd_id>
T6901

> <smiles>
Cc1c(ccc(c1)C(=O)N)n1c(CCC(=O)O)ccc1c1ccc(cc1)n1ccnc1

> <pd_targets>
{ADH5,CYP2C19}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C19"}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Ethanol oxidation","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{ADH5}

> <broad_moa>
{"alcohol dehydrogenase inhibitor"}

> <synonyms>
{N6022,1208315-24-5,1208315245,N-6022,UNII-80LIU5P95D,UNII80LIU5P95D,"N 6022",80LIU5P95D,CHEMBL1738699,SCHEMBL244480,EX-A343,EXA343,HMS3653J15,HMS3746K09,BCP09367,2573AH,BDBM50354475,s7589,ZINC6615665
4,AKOS030526322,CCG-268815,CCG268815,CS-2034,CS2034,DB12206,SB19680,NCGC00378558-04,NCGC0037855804,AC-33166,AC33166,AK54709,T6901}

> <pdid>
PD010276

> <targets>
{S-nitrosoglutathione reductase (GSNOR),S-nitrosoglutathione reductase (GSNOR),GSNOR}

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

> <pubchem_cids>
{44623946}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    2.5978   -1.5030    0.0000 C   0  0
    3.2345   -0.2716    0.0000 C   0  0
    3.9823   -1.5719    0.0000 C   0  0
    2.5955   -3.0038    0.0000 C   0  0
    3.8930   -3.7566    0.0000 O   0  0
    1.2951   -3.7514    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -7.8496    3.1193    0.0000 O   0  0
   -8.8568    4.2308    0.0000 N   0  0
   -8.1110    5.5322    0.0000 C   0  0
   -8.7254    6.9006    0.0000 C   0  0
   -6.6428    5.2250    0.0000 C   0  0
   -5.5228    6.2202    0.0000 N   0  0
   -4.0983    5.7479    0.0000 C   0  0
   -3.7956    4.2787    0.0000 O   0  0
   -2.9763    6.7447    0.0000 O   0  0
   -1.5517    6.2724    0.0000 C   0  0  2  0  0  0
   -1.2491    4.8033    0.0000 C   0  0
   -0.4298    7.2693    0.0000 C   0  0
    0.9947    6.7993    0.0000 C   0  0
    2.1140    7.7979    0.0000 C   0  0
    1.8088    9.2665    0.0000 C   0  0
    0.3844    9.7366    0.0000 C   0  0
   -0.7349    8.7380    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  1  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 15  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 14 33  1  0
 33 34  2  0
 34 11  1  0
 10 35  1  0
 35 36  2  0
 36  7  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23325

> <plate>
PLATE 010

> <well>
D8

> <supplier_cmpd_name>
BMS-986020

> <ctcr_id>
11826

> <supplier_cmpd_id>
T4016

> <smiles>
C1(CC1)(C(=O)O)c1ccc(c2ccc(c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)cc1

> <pd_targets>
{LPAR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (LPA) receptors"}

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

> <broad_targets>
{LPAR1}

> <broad_moa>
{"lysophosphatidic acid receptor antagonist"}

> <synonyms>
{MS98602,BMS-986020,BMS986020,1257213-50-5,1257213505,"AP-3152 free acid","AP3152 free acid",UNII-38CTP01B4L,UNII38CTP01B4L,38CTP01B4L,AM152,SCHEMBL344742,GTPL9498,CHEMBL4297270,EX-A866,EXA866,BCP1910
7,MFCD30489743,ZINC113624125,CS-5844,CS5844,DB14948,SB19185,AS-35060,AS35060,HY-100619,HY100619,J-690107,J690107,"BMS 986020;BMS986020; AP-3152 fre","BMS 986020;BMS986020; AP3152 fre",T4016}

> <pdid>
PD056925

> <targets>
{LPA1,LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{49792850}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
   -2.6933   -6.3162    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -1.6916   -5.2000    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4142   -3.9859    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.7616   -9.1692    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  6  1  0
 21 16  1  0
  2 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23326

> <plate>
PLATE 010

> <well>
D9

> <supplier_cmpd_name>
Bindarit

> <ctcr_id>
3543

> <supplier_cmpd_id>
T6413

> <smiles>
CC(C)(OCc1nn(Cc2ccccc2)c3ccccc13)C(O)=O

> <pd_targets>
{FABP4}

> <pathway_gtopdb>
{"Auxiliary transport protein","Fatty acid binding protein family"}

> <pathway_chembl>
{"Other protein targets","Fatty acid-binding proteins"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Triglyceride metabolism","Triglyceride catabolism"}

> <broad_targets>
{CCL2,CCL7,CCL8}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{Bindarit,130641-38-2,130641382,"2-((1-Benzyl-1H-indazol-3-yl)methoxy)-2-methylpropanoic acid","2((1Benzyl1Hindazol3yl)methoxy)2methylpropanoic acid",AF2838,UNII-JQ11LH711M,UNIIJQ11LH711M,"AF 2838","2
-((1-benzylindazol-3-yl)methoxy)-2-methylpropanoic acid","2((1benzylindazol3yl)methoxy)2methylpropanoic acid","2-((1-benzyl-1h-indazol-3-yl)methoxy)-2-methylpropanoic acid","2((1benzyl1hindazol3yl)met
hoxy)2methylpropanoic acid",AF-2838,T6413,S3032}

> <pdid>
PD010501

> <targets>
{Others,CCR}

> <classes>
{Others,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{71354}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 61 62  0  0  1  0            999 V2000
   -1.3048   -9.7580    0.0000 C   0  0
   -1.3044   -8.2580    0.0000 C   0  0
   -0.0049   -7.5072    0.0000 O   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -1.3034   -5.2564    0.0000 O   0  0
    1.2951   -5.2556    0.0000 C   0  0  2  0  0  0
    2.1612   -5.7556    0.0000 C   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.0243   -5.7563    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    7.7858   -7.5171    0.0000 O   0  5
   25.7722   -3.0086    0.0000 Ca  0  2
   14.1809   -9.7580    0.0000 C   0  0
   14.1814   -8.2580    0.0000 C   0  0
   15.4809   -7.5072    0.0000 O   0  0
   15.4814   -6.0064    0.0000 C   0  0
   14.1823   -5.2564    0.0000 O   0  0
   16.7809   -5.2556    0.0000 C   0  0  2  0  0  0
   17.6469   -5.7556    0.0000 C   0  0
   16.7814   -3.7547    0.0000 C   0  0
   18.0809   -3.0039    0.0000 C   0  0  1  0  0  0
   18.0830   -1.5031    0.0000 C   0  0
   16.7848   -0.7500    0.0000 C   0  0
   16.7848    0.7500    0.0000 C   0  0
   15.4857    1.5000    0.0000 C   0  0
   14.1867    0.7500    0.0000 C   0  0
   14.1867   -0.7500    0.0000 C   0  0
   15.4858   -1.5000    0.0000 C   0  0
   12.8870    1.5004    0.0000 C   0  0
   12.8845    3.0004    0.0000 C   0  0
   11.5843    3.7484    0.0000 C   0  0
   10.2865    2.9963    0.0000 C   0  0
   10.2888    1.4963    0.0000 C   0  0
   11.5891    0.7484    0.0000 C   0  0
   19.3791   -3.7570    0.0000 N   0  0
   19.3769   -5.2578    0.0000 C   0  0
   18.5101   -5.7563    0.0000 O   0  0
   20.6752   -6.0109    0.0000 C   0  0
   20.6730   -7.5117    0.0000 C   0  0
   21.9712   -8.2648    0.0000 C   0  0
   21.9691   -9.7648    0.0000 O   0  0
   23.2716   -7.5171    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  9 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  1
 37 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 45 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 40 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
M  CHG  3  30  -1  31   2  61  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23327

> <plate>
PLATE 010

> <well>
D10

> <supplier_cmpd_name>
AHU377 calcium salt

> <ctcr_id>
11827

> <supplier_cmpd_id>
T4200

> <smiles>
CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)CCC(=O)[O-].[Ca+2].CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)CCC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1369773-39-6,1369773396,"AHU-377 hemicalcium salt","AHU377 hemicalcium salt","Sacubitril hemicalcium salt","Sacubitril calcium","Sacubitril calcium salt",UNII-8F45HCQ47Q,UNII8F45HCQ47Q,8F45HCQ47Q,"13
69773-39-6 (hemi-calcium)","1369773396 (hemicalcium)","AHU-377 (heMicalciuM salt)","AHU377 (heMicalciuM salt)","AHU-377 calcium salt","AHU377 calcium salt",AKOS027,T4200}

> <pdid>

> <targets>
{Neprilysin}

> <classes>
{Others}

> <pubchem_cids>
{92045585}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

295303  0  0  1  0            999 V2000
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  -45.1300  -52.6646    0.0000 C   0  0
  -46.5983  -52.3580    0.0000 O   0  0
  -44.6618  -54.0896    0.0000 N   0  0
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216215  1  6
216217  1  0
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244240  1  0
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254257  1  0
257258  2  0
257259  1  0
259260  1  0
260261  1  0
261262  2  0
261263  1  0
263264  1  0
264265  1  6
264266  1  0
266267  2  0
266268  1  0
268269  1  0
269270  1  0
270271  1  0
271272  1  0
272268  1  0
272273  1  6
273274  2  0
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275276  1  0
276277  1  0
277278  1  0
278279  1  0
279275  1  0
279280  1  1
280281  2  0
280282  1  0
282283  1  0
283284  1  0
284285  1  0
285286  1  0
286282  1  0
286287  1  6
287288  2  0
287289  1  0
290289  1  6
290291  1  0
291292  1  0
290293  1  0
293294  2  0
293295  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23328

> <plate>
PLATE 010

> <well>
D11

> <supplier_cmpd_name>
Exendin-4

> <ctcr_id>
11828

> <supplier_cmpd_id>
T3967

> <smiles>
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C
CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc3c[nH
]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N[C
@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N7CCC[C@H]7C(=O)N8CCC[C@H]8C(=O)N9CCC[C@H]9C(=O)N[C@@H](CO)C(=O)N

> <pd_targets>
{GLP1R}

> <pathway_gtopdb>
{"Membrane receptor","Family B G protein-coupled receptor","Peptide receptor (family B GPCR)","Glucagon-like receptor","Glucagon-like peptide receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glucagon receptor family"}

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

> <broad_targets>
{GLP1R}

> <broad_moa>
{"GLP receptor agonist"}

> <synonyms>
{XENDIN,Exenatide,Exendin-4,Exendin4,"Exenatide free base",UNII-9P1872D4OL,UNII9P1872D4OL,"AC 2993","Exendin 4",141758-74-9,141758749,Byetta,Bydureon,9P1872D4OL,"141758-74-9 (free base)","141758749 (f
ree base)","Bydureon Pen","ITCA 650","HSDB 7789","Exenatide (USAN:INN:BAN:JAN)",PT302,"AC 2993A","DA 3091",Exe,T3967}

> <pdid>
PD008982

> <targets>
{"glucagon-like peptide-1 receptor"}

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

> <pubchem_cids>
{45588096}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 69 77  0  0  1  0            999 V2000
   10.3957   -6.8048    0.0000 C   0  0
    9.0097   -6.2310    0.0000 C   0  0
    7.8202   -7.1448    0.0000 C   0  0
    8.8126   -4.7432    0.0000 C   0  0  1  0  0  0
    7.4265   -4.1676    0.0000 C   0  0
    7.2325   -2.6802    0.0000 O   0  0
    6.2365   -5.0779    0.0000 N   0  0
    6.2662   -6.5598    0.0000 C   0  0
    4.8668   -7.0842    0.0000 C   0  0
    3.7838   -8.1353    0.0000 C   0  0
    5.2274   -8.5362    0.0000 C   0  0
    3.9467   -5.8897    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0  1  0  0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -0.7962    4.3860    0.0000 F   0  0
    1.1509    2.6328    0.0000 F   0  0
   -2.6838    4.3363    0.0000 C   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -3.9040    1.5956    0.0000 C   0  0
   -5.0577    5.3936    0.0000 C   0  0
   -4.4498    6.7650    0.0000 C   0  0
   -5.3334    7.9771    0.0000 C   0  0
   -6.8250    7.8180    0.0000 C   0  0
   -7.4329    6.4467    0.0000 C   0  0
   -6.5493    5.2345    0.0000 C   0  0
   -7.4372    9.1865    0.0000 N   0  0
   -6.3240   10.1919    0.0000 C   0  0
   -5.0238    9.4440    0.0000 N   0  0
   -6.4833   11.6842    0.0000 C   0  0  2  0  0  0
   -7.0169   12.8663    0.0000 C   0  0  1  0  0  0
   -8.1348   13.6797    0.0000 C   0  0
   -7.6139   14.9558    0.0000 C   0  0
   -6.5809   14.2144    0.0000 C   0  0  2  0  0  0
   -5.1860   14.3170    0.0000 C   0  0
   -5.9735   12.8853    0.0000 N   0  0
   -4.4695   12.8438    0.0000 C   0  0
   -3.7552   11.5248    0.0000 O   0  0
   -3.6836   14.1224    0.0000 C   0  0  2  0  0  0
   -4.3956   15.4436    0.0000 C   0  0
   -3.6087   16.7206    0.0000 C   0  0
   -5.8950   15.4870    0.0000 C   0  0
   -2.1833   14.0820    0.0000 N   0  0
   -1.3974   15.3606    0.0000 C   0  0
   -2.1117   16.6796    0.0000 O   0  0
    0.1029   15.3202    0.0000 O   0  0
    0.8884   16.5981    0.0000 C   0  0
   10.0047   -3.8314    0.0000 N   0  0
   11.3907   -4.4070    0.0000 C   0  0
   11.5847   -5.8944    0.0000 O   0  0
   12.5828   -3.4951    0.0000 O   0  0
   13.9681   -4.0704    0.0000 C   0  0
   16.4696    2.0848    0.0000 C   0  0
   17.7689    2.8344    0.0000 C   0  0
   19.0681    2.0848    0.0000 O   0  0
   17.7689    4.3344    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  9 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 21  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 36  1  0
 43 41  1  6
 43 44  1  0
 44 45  1  1
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 44  1  0
 47 49  1  0
 49 43  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 52 56  1  6
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
  4 61  1  1
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23329

> <plate>
PLATE 010

> <well>
E2

> <supplier_cmpd_name>
Ledipasvir acetone

> <ctcr_id>
11829

> <supplier_cmpd_id>
T4203

> <smiles>
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc([nH]1)c1cc2c(cc1)c1c(C2(F)F)cc(cc1)c1cc2c(cc1)nc([nH]2)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.CC(=O)C

> <pd_targets>
{NS5A}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ledipasvir acetone",1441674-54-9,1441674549,"1441674 54 9","Ledipasvir (acetone)","Ledipasvir acetone solvate",UNII-3J78ET35HX,UNII3J78ET35HX,"UNII 3J78ET35HX",3J78ET35HX,"Ledipasvir acetonate (JAN)
",EX-A1089,EXA1089,"EX A1089",HY-15,HY15,T4203}

> <pdid>
PD009401

> <targets>
{HCV}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{78357793}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 41 43  0  0  1  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9027    5.2517    0.0000 C   0  0
   -5.2032    5.9990    0.0000 C   0  0
   -6.5007    5.2464    0.0000 C   0  0
   -7.8036    5.9914    0.0000 C   0  0
   -9.1007    5.2365    0.0000 C   0  0
  -10.4035    5.9816    0.0000 N   0  0
  -11.7007    5.2267    0.0000 C   0  0
  -13.0035    5.9718    0.0000 C   0  0  2  0  0  0
  -13.0092    7.4718    0.0000 O   0  0
  -14.3006    5.2169    0.0000 C   0  0
  -15.6034    5.9620    0.0000 O   0  0
  -16.9006    5.2070    0.0000 C   0  0
  -18.2038    5.9498    0.0000 C   0  0
  -19.4987    5.1927    0.0000 C   0  0
  -19.4904    3.6927    0.0000 C   0  0
  -20.7853    2.9356    0.0000 O   0  0
  -18.1873    2.9499    0.0000 C   0  0
  -16.8924    3.7070    0.0000 C   0  0
   -6.4977    3.7464    0.0000 C   0  0
   -5.1971    2.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 33  1  0
 24 40  1  0
 40 41  2  0
 41 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23330

> <plate>
PLATE 010

> <well>
E3

> <supplier_cmpd_name>
L755507

> <ctcr_id>
8203

> <supplier_cmpd_id>
T6872

> <smiles>
CCCCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADRB1,ADRB2,ADRB3}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{159182-43-1,159182431,L755507,L-755507,"L-755,507","L755,507","L 755507",CHEMBL12998,GTPL3931,SCHEMBL5165122,HMS3413M07,HMS3677M07,HMS3886B21,EX-A2397,EXA2397,ZINC3939153,BDBM50070156,s7974,AKOS02445
6983,CCG-270146,CCG270146,CP-0074,CP0074,CS-7782,CS7782,NCGC00092331-01,NCGC0009233101,AC-32762,AC32762,HY-19334,HY19334,F10055,L75,T6872,S7974}

> <pdid>
PD017083

> <targets>
{adrenergic receptor,Adrenergic Receptor,CRISPR/Cas9}

> <classes>
{GPCR & G Protein,Cell Cycle/DNA Damage,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{9829836}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    5.2521   -4.3116    0.0000 S   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.7489   -1.9359    0.0000 N   0  0
    7.0504   -2.6816    0.0000 C   0  0
    6.7434   -4.1499    0.0000 C   0  0
    7.7496   -5.2599    0.0000 C   0  0
    8.7569   -6.3713    0.0000 N   0  0
    8.4194   -2.0667    0.0000 C   0  0
    8.6813   -0.5948    0.0000 C   0  0
   10.0920   -0.0848    0.0000 C   0  0
   11.2390   -1.0515    0.0000 C   0  0
   10.9752   -2.5282    0.0000 C   0  0
    9.5646   -3.0381    0.0000 C   0  0
   12.6496   -0.5416    0.0000 F   0  0
    3.1905   -2.6376    0.0000 N   0  0
    2.1885   -3.7539    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -5.1855   -6.0062    0.0000 O   0  0
   -7.7840   -6.0157    0.0000 N   0  0
   -8.1252   -7.4393    0.0000 C   0  0
   -9.5747   -7.0533    0.0000 C   0  0
   -9.1888   -5.6038    0.0000 C   0  0
  -10.8726   -7.8054    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8528    1.3033    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 33  1  0
 35 37  1  0
 20 38  1  0
 19 39  2  0
 39 40  1  0
 40 17  2  0
 40 41  1  0
 41 42  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23331

> <plate>
PLATE 010

> <well>
E4

> <supplier_cmpd_name>
GLPG1690

> <ctcr_id>
11830

> <supplier_cmpd_id>
T4041

> <smiles>
s1c(nc(c1C#N)c1ccc(cc1)F)N(C)c1n2c(c(cc(c2)N2CCN(CC2)CC(=O)N2CC(C2)O)C)nc1CC

> <pd_targets>
{ENPP2,GSC2,KCNH2}

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

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

> <pathway_reactome>
{Metabolism,"Muscle contraction","Metabolism of vitamins and cofactors","Cardiac conduction","Metabolism of water-soluble vitamins and cofactors","Phase 3 - rapid repolarisation","Vitamin B5 (pantothe
nate) metabolism"}

> <broad_targets>
{}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{Ziritaxestat,GLPG-1690,GLPG1690,1628260-79-6,1628260796,CHEMBL3828074,UNII-I02418V13W,UNIII02418V13W,I02418V13W,Ziritaxestatn,"Ziritaxestat (USAN/INN)",GLPG-1690(Ziritaxestat),GLPG1690(Ziritaxestat),
"Ziritaxestat (GLPG1690)",GTPL9561,SCHEMBL16051264,BCP20895,EX-A1646,EXA1646,BDBM50187686,MFCD31544330,s,T4041}

> <pdid>
PD057961

> <targets>
{autotaxin,Phosphodiesterase (PDE)}

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

> <pubchem_cids>
{90420193}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
   -1.3015    2.2494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 S   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5031    5.2349    0.0000 C   0  0
   -7.3712    5.7313    0.0000 C   0  0
   -6.4975    3.7349    0.0000 C   0  0
   -7.7992    4.4798    0.0000 C   0  0
   -6.5151    8.2330    0.0000 O   0  0
   -7.8111    7.4763    0.0000 C   0  0
   -7.8059    6.4763    0.0000 O   0  0
   -9.1150    8.2195    0.0000 C   0  0
  -10.4111    7.4627    0.0000 C   0  0
  -11.7150    8.2059    0.0000 C   0  0
  -13.0103    7.4496    0.0000 O   0  0
  -11.7228    9.7059    0.0000 O   0  0
   -3.9200    9.7451    0.0000 C   0  0
   -2.6240   10.5004    0.0000 C   0  0
   -5.2218   10.4902    0.0000 C   0  0
   -3.9259   11.2451    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 24 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 23 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23332

> <plate>
PLATE 010

> <well>
E5

> <supplier_cmpd_name>
Succinobucol

> <ctcr_id>
11831

> <supplier_cmpd_id>
T4287

> <smiles>
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)SC(C)(C)Sc1cc(c(c(c1)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C

> <pd_targets>
{VCAM1}

> <pathway_gtopdb>
{Adhesion}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Interferon Signaling","Interferon gamma signaling"}

> <broad_targets>
{VCAM1}

> <broad_moa>
{antioxidant}

> <synonyms>
{Succinobucol,216167-82-7,216167827,AGI-1067,AGI1067,CHEMBL83626,UNII-J1J54V24R4,UNIIJ1J54V24R4,"AGI-1067;Probucol monosuccinate","AGI1067;Probucol monosuccinate",J1J54V24R4,"AGI 1067",AGZ-1067,AGZ106
7,"Probucol monosuccinae","Succinobucol (USAN)","SuccinobucolAGI 1067)","Succinobucol (USAN:INN)",SCHEMBL347492,AGI10,T4287}

> <pdid>
PD008614

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{216325}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    0.4281   -3.2466    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 Cl  0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18  6  1  0
 18 19  2  0
  3 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23333

> <plate>
PLATE 010

> <well>
E6

> <supplier_cmpd_name>
Laquinimod

> <ctcr_id>
5404

> <supplier_cmpd_id>
T6561

> <smiles>
CCN(C(=O)C1=C(O)c2c(Cl)cccc2N(C)C1=O)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CXCL2}

> <broad_moa>
{immunosuppressant}

> <synonyms>
{Laquinimod,248281-84-7,248281847,ABR-215062,ABR215062,"ABR 215062","CIVENTICHEM CV-4057","CIVENTICHEM CV4057",UNII-908SY76S4G,UNII908SY76S4G,248282-07-7,248282077,"Laquinimod (ABR-215062)","Laquinimo
d (ABR215062)",908SY76S4G,C19H17ClN2O3,MFCD08689859,"Laquinimod (INN)",SMR004701305,Lanquinimod,CIVENTICHEM,cc-96,cc96,ABR-2,ABR2,T6561,S2787}

> <pdid>
PD010572

> <targets>
{Others,Apoptosis,NF-ºB}

> <classes>
{Others,Apoptosis,NF-ºB}

> <pubchem_cids>
{54677946}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 40 41  0  0  1  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 C   0  0
    2.5983    3.0004    0.0000 C   0  0
    3.8975    2.2511    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.3204   -8.0102    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  1  0  0  0
    5.1807  -10.5111    0.0000 C   0  0
    3.8834   -9.7566    0.0000 C   0  0
    2.5815  -10.5016    0.0000 O   0  0
    3.8868   -8.7566    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 O   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3719  -15.0280    0.0000 C   0  0
   11.6735  -14.2826    0.0000 F   0  0
   10.3667  -16.5280    0.0000 C   0  0
   11.6631  -17.2825    0.0000 F   0  0
    9.0651  -17.2735    0.0000 C   0  0
    7.7687  -16.5190    0.0000 C   0  0
    6.4670  -17.2645    0.0000 F   0  0
    7.7738  -15.0190    0.0000 C   0  0
    6.4774  -14.2646    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 31  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23334

> <plate>
PLATE 010

> <well>
E7

> <supplier_cmpd_name>
Emricasan

> <ctcr_id>
11832

> <supplier_cmpd_id>
T6826

> <smiles>
C[C@H](NC(=O)C(=O)Nc1c(cccc1)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F

> <pd_targets>
{CASP8,CASP3,CASP1,CASP10,CASP12,CASP14,CASP2,CASP4,CASP5,CASP6,CASP7,CASP9}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CD clan","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{"Immune System","Programmed Cell Death","Innate Immune System",Apoptosis,"Toll-like Receptor Cascades","Intrinsic Pathway for Apoptosis","Toll Like Receptor 4 (TLR4) Cascade","Apoptotic factor-mediat
ed response","MyD88-independent TLR4 cascade","Cytochrome c-mediated apoptotic response","TRIF(TICAM1)-mediated TLR4 signaling","Activation of caspases through apoptosome-mediated cleavage","TRIF-medi
ated programmed cell death"}

> <broad_targets>
{CASP1,CASP3,CASP7}

> <broad_moa>
{"caspase inhibitor"}

> <synonyms>
{Emricasan,254750-02-2,254750022,IDN-6556,IDN6556,PF-03491390,PF03491390,UNII-P0GMS9N47Q,UNIIP0GMS9N47Q,"PF 03491390",P0GMS9N47Q,VAY785,C26H27F4N3O7,VAY-785,"IDN 6556","Emricasan (USAN:INN)","Emricasa
n (USAN/INN)",CHEMBL197672,GTPL6508,SCHEMBL3288801,DTXSID10180160,AMY36447,BCP07463,EX-A16,EXA16,T6826}

> <pdid>
PD051788

> <targets>
{Caspase,Influenza Virus}

> <classes>
{Apoptosis,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{12000240}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.9254   -5.8780    0.0000 O   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2998   -4.8240    0.0000 C   0  0
    5.4168   -6.0363    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4955    0.7438    0.0000 S   0  0
   -7.7962    1.4909    0.0000 O   0  0
   -6.4926   -0.7562    0.0000 O   0  0
   -7.7929   -0.0089    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2537    0.5858    0.0000 C   0  0
    5.6776    1.0576    0.0000 C   0  0
    3.1329    1.5839    0.0000 C   0  0
    1.7088    1.1126    0.0000 C   0  0
    0.5886    2.1101    0.0000 C   0  0
    0.8924    3.5790    0.0000 C   0  0
    2.3165    4.0504    0.0000 C   0  0
    3.4367    3.0528    0.0000 C   0  0
    4.8607    3.5242    0.0000 Cl  0  0
    5.3744   -0.4112    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 16 21  2  0
 21 12  1  0
 11 22  1  0
 22 23  2  0
 23  8  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 25 34  1  0
 24 35  2  0
 35  5  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23335

> <plate>
PLATE 010

> <well>
E8

> <supplier_cmpd_name>
XL-652

> <ctcr_id>
11833

> <supplier_cmpd_id>
T3970

> <smiles>
OC(C)(C)c1cn(c2ccc(c3cccc(S(=O)(=O)C)c3)cc2)c(C(C)(c2ccccc2Cl)C)n1

> <pd_targets>
{NR1H2,NR1H3,RXRA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors"}

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

> <broad_targets>
{}

> <broad_moa>
{"LXR agonist"}

> <synonyms>
{L65,BMS-779788,BMS779788,918348-67-1,918348671,XL-652,XL652,CHEMBL3360975,4rak,SCHEMBL799993,BCP20751,BDBM50034775,AKOS032945035,ZINC114616428,CS-6167,CS6167,HY-19919,HY19919,BMS-779788(XL-652),BMS77
9788(XL652),Q27456220,T3970}

> <pdid>
PD063588

> <targets>
{LXR¦Á,LXR¦Â,LXR}

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

> <pubchem_cids>
{59251511}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4994   -0.7589    0.0000 N   0  0
   -7.7969   -1.5132    0.0000 C   0  0
   -7.7919   -3.0132    0.0000 O   0  0
   -9.0994   -0.7676    0.0000 C   0  0
  -10.3973   -1.5196    0.0000 C   0  0
  -11.6975   -0.7717    0.0000 C   0  0
  -11.6999    0.7283    0.0000 C   0  0
  -10.4021    1.4804    0.0000 C   0  0
   -9.1018    0.7325    0.0000 C   0  0
  -12.9994    1.4793    0.0000 C   0  0
  -14.2985    0.7295    0.0000 O   0  0
  -12.9996    2.9801    0.0000 O   0  0
  -14.2983    3.7307    0.0000 C   0  0
   -3.8994    3.7477    0.0000 O   0  0
   -5.1974    2.9959    0.0000 C   0  0
   -1.2960    5.2508    0.0000 O   0  0
    0.0041    5.9990    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  8 32  1  0
 32 33  1  0
  7 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23336

> <plate>
PLATE 010

> <well>
E9

> <supplier_cmpd_name>
Lotamilast

> <ctcr_id>
11834

> <supplier_cmpd_id>
T3987

> <smiles>
CNc1nc2cc(c(cc2c(n1)c1cc(ccc1)NC(=O)c1ccc(cc1)C(=O)OC)OC)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Lotamilast,947620-48-6,947620486,E-6005,E6005,RVT-501,RVT501,UNII-TO043KKB9C,UNIITO043KKB9C,TO043KKB9C,"Lotamilast (USAN)","Lotamilast (USAN/INN)",SCHEMBL369445,CHEMBL3989967,BCP25249,EX-A1382,EXA138
2,MFCD28502071,ZINC113676839,CS-7517,CS7517,DB12776,SB16962,AS-52366,AS52366,HY-12740,HY12740,D11305,Q272900,T3987}

> <pdid>
PD058770

> <targets>
{PDE4,Phosphodiesterase (PDE)}

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

> <pubchem_cids>
{24864553}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   11.6972   -3.7835    0.0000 O   0  0
   11.6919   -5.2835    0.0000 C   0  0
   12.9886   -6.0376    0.0000 O   0  0
   10.3893   -6.0290    0.0000 C   0  0
    9.0920   -5.2745    0.0000 C   0  0
    7.7894   -6.0199    0.0000 C   0  0
    6.4920   -5.2654    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1873   -7.5117    0.0000 S   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23337

> <plate>
PLATE 010

> <well>
E10

> <supplier_cmpd_name>
CPI-613

> <ctcr_id>
721

> <supplier_cmpd_id>
T6157

> <smiles>
OC(=O)CCCCC(CCSCc1ccccc1)SCc2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PDHA1}

> <broad_moa>
{"pyruvate dehydrogenase inhibitor"}

> <synonyms>
{PI61,CPI-613,CPI613,95809-78-2,95809782,"6,8-bis(benzylthio)octanoic acid","6,8bis(benzylthio)octanoic acid",Devimistat,"CPI 613","6,8-Bis(benzylsulfanyl)octanoic acid","6,8Bis(benzylsulfanyl)octanoi
c acid","Octanoic acid, 6,8-bis((phenylMethyl)thio)-","Octanoic acid, 6,8bis((phenylMethyl)thio)",MFCD22420826,"Octanoic acid, 6,8-bis((phenylmethyl)thio)-","Octanoic acid, 6,8bis((phenylmethyl)thio)"
,MLS006010202,SCHEMBL1062218,T6157,S2776}

> <pdid>
PD010579

> <targets>
{Dehydrogenase,Apoptosis,Mitochondrial Metabolism}

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

> <pubchem_cids>
{24770514}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    2.2635   -3.3996    0.0000 O   0  0
    2.7770   -1.9902    0.0000 C   0  0
    1.2990   -2.2506    0.0000 C   0  0
    1.2988   -3.7506    0.0000 C   0  0
   -0.0004   -4.5004    0.0000 C   0  0
   -1.2993   -3.7502    0.0000 N   0  0
   -1.2991   -2.2502    0.0000 C   0  0
    0.0001   -1.5004    0.0000 C   0  0
   -2.6007   -4.4977    0.0000 C   0  0
   -2.6036   -5.9977    0.0000 O   0  0
   -3.8993   -3.7452    0.0000 O   0  0
   -5.2007   -4.4928    0.0000 C   0  0
   -6.4997   -3.7426    0.0000 C   0  0
   -7.7989   -4.4924    0.0000 C   0  0
   -7.7991   -5.9924    0.0000 C   0  0
   -6.5002   -6.7426    0.0000 C   0  0
   -5.2011   -5.9928    0.0000 C   0  0
   -9.0975   -6.7452    0.0000 N   0  3
  -10.3977   -5.9972    0.0000 O   0  5
   -9.0956   -8.2452    0.0000 O   0  0
    1.8123   -0.8405    0.0000 C   0  0
    2.3253    0.5690    0.0000 C   0  0
    1.3611    1.7181    0.0000 C   0  0
   -0.1161    1.4576    0.0000 C   0  0
   -1.2973    2.3808    0.0000 O   0  0
   -2.5409    1.5420    0.0000 C   0  0
   -2.1274    0.1001    0.0000 O   0  0
   -0.6291    0.0481    0.0000 C   0  0
    0.3351   -1.1010    0.0000 C   0  0
    4.2552   -1.7305    0.0000 C   0  0
    5.2186   -2.8802    0.0000 C   0  0
    6.6960   -2.6207    0.0000 C   0  0
    7.2099   -1.2114    0.0000 C   0  0
    8.6004   -0.6510    0.0000 O   0  0
    8.4967    0.8455    0.0000 C   0  0
    7.0415    1.2093    0.0000 O   0  0
    6.2465   -0.0618    0.0000 C   0  0
    4.7691   -0.3213    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  2  0
 29 21  1  0
  2 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 37 38  2  0
 38 30  1  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23338

> <plate>
PLATE 010

> <well>
E11

> <supplier_cmpd_name>
JZL184

> <ctcr_id>
511

> <supplier_cmpd_id>
T6554

> <smiles>
OC(C1CCN(CC1)C(=O)Oc2ccc(cc2)[N+]([O-])=O)(c3ccc4OCOc4c3)c5ccc6OCOc6c5

> <pd_targets>
{MGLL,FAAH,ABHD6}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Endocannabinoid turnover","SC: Serine (S) Peptidases","<i>N</i>-Acylethanolamine turnover","2-Acylglycerol ester turnover","S33: Prolyl aminopeptidase"}

> <pathway_reactome>
{Metabolism,Hemostasis,"Metabolism of lipids","Platelet activation","signaling and aggregation","Phospholipid metabolism","Fatty acid metabolism","Effects of PIP2 hydrolysis","Glycerophospholipid bios
ynthesis","Arachidonic acid metabolism","Arachidonate production from DAG","Acyl chain remodeling of DAG and TAG"}

> <broad_targets>
{MGLL}

> <broad_moa>
{"monoacylglucerol lipase inhibitor"}

> <synonyms>
{JZL184,1101854-58-3,1101854583,"JZL 184",JZL-184,UNII-7MZ1I2J68A,UNII7MZ1I2J68A,7MZ1I2J68A,CHEMBL576786,BDBM50300355,GTPL5207,SCHEMBL15094611,BDBM60622,CHEBI:95015,DTXSID10648437,C27H24N2O9,HMS3648E1
4,HMS3652L12,HMS3748C11,HMS3869G03,HMS3886O05,"JZL184; JZL 184",BCP28334,EX-,EX,T6554,S4904}

> <pdid>
PD010664

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{25021165}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    5.8306    6.4995    0.0000 C   0  0
    7.3306    6.5073    0.0000 C   0  0
    6.5736    7.8023    0.0000 C   0  0
    8.0874    5.2113    0.0000 C   0  0
    7.3442    3.9074    0.0000 C   0  0
    8.0987    2.6109    0.0000 C   0  0
    7.3533    1.3093    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.0987    2.6005    0.0000 C   0  0
    5.8442    3.9021    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    8.0734    7.8105    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  1  0
  2 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23339

> <plate>
PLATE 010

> <well>
F2

> <supplier_cmpd_name>
ASP-9521

> <ctcr_id>
11835

> <supplier_cmpd_id>
T4529

> <smiles>
CC(C)(CC1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)OC)O

> <pd_targets>
{AKR1C3}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 24-hydroxycholeste
rol"}

> <broad_targets>
{}

> <broad_moa>
{"aldo-keto reductase inhibitor"}

> <synonyms>
{SP952,ASP-9521,ASP9521,1126084-37-4,1126084374,"ASP 9521",CHEMBL4513510,SCHEMBL3099404,BCP20729,BDBM50509767,s6749,AKOS032962873,CS-6921,CS6921,AS-55988,AS55988,HY-19903,HY19903,AK00792700,A14412,"AS
P9521;  ASP 9521; AKR1C3 inhibitor ; 17HSD5 inhibitor",4-(2-Hydroxy-2-methylpropyl)pipe,4(2Hydroxy2methylpropyl)pipe,T4529}

> <pdid>
PD078532

> <targets>
{AKR1C3,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{25210792}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 45 45  0  0  1  0            999 V2000
    0.0000   -0.7500    0.0000 S   0  0
    1.3000   -2.2500    0.0000 S   0  0
    1.3000   -3.7500    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0  2  0  0  0
    3.9000   -3.7500    0.0000 N   0  0
    5.2000   -4.5000    0.0000 C   0  0
    5.2000   -6.0000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 C   0  0  1  0  0  0
    6.5000   -2.2500    0.0000 N   0  0
    7.8000   -1.5000    0.0000 C   0  0
    9.0989   -2.2502    0.0000 O   0  0
    7.8000    0.0000    0.0000 C   0  0  1  0  0  0
    6.5000    0.7500    0.0000 N   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7989    3.0002    0.0000 O   0  0
    5.2000    3.0000    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 N   0  0
    2.6000    3.0000    0.0000 C   0  0
    2.6000    4.5000    0.0000 O   0  0
    1.3000    2.2500    0.0000 C   0  0  2  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0018    3.0031    0.0000 N   0  0
    0.0039    4.5039    0.0000 C   0  0
   -1.2935    5.2566    0.0000 O   0  0
    1.3043    5.2516    0.0000 C   0  0
    5.2031    4.5008    0.0000 C   0  0
    6.5039    5.2494    0.0000 C   0  0
    6.6469    6.7297    0.0000 N   0  0
    8.1152    7.0365    0.0000 C   0  0
    8.8607    5.7349    0.0000 N   0  0
    7.8531    4.6237    0.0000 C   0  0
    9.0989    0.7502    0.0000 C   0  0
    7.7982   -4.5031    0.0000 C   0  0
    7.7961   -6.0031    0.0000 C   0  0
    9.0985   -3.7554    0.0000 C   0  0
    2.6031   -6.0008    0.0000 C   0  0
    3.9032   -6.7490    0.0000 O   0  0
    1.3054   -6.7531    0.0000 N   0  0
   12.8996    0.5165    0.0000 C   0  0
   11.6003   -0.2331    0.0000 O   0  0
   14.1995   -0.2335    0.0000 C   0  0
   15.4988    0.5161    0.0000 F   0  0
   14.1995   -1.7335    0.0000 F   0  0
   15.4985   -0.9837    0.0000 F   0  0
   12.8996    2.0165    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21  1  1  0
 20 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
 12 32  1  1
  8 33  1  1
 33 34  1  0
 33 35  1  0
  4 36  1  6
 36 37  2  0
 36 38  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 39 45  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23340

> <plate>
PLATE 010

> <well>
F3

> <supplier_cmpd_name>
Exherin trifluoroacetate

> <ctcr_id>
11836

> <supplier_cmpd_id>
T1608

> <smiles>
S1SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C1)NC(=O)C)Cc1nc[nH]c1)C)C(C)C)C(=O)N.C(=O)(C(F)(F)F)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ADH-1 trifluroacetate","ADH1 trifluroacetate","Exherin TFA",1135237-88-5,1135237885,"Exherin (trifluoroacetate)","ADH-1 trifluoroacetate","ADH1 trifluoroacetate",UNII-4OJ57R316O,UNII4OJ57R316O,"ADH-
1 (trifluoroacetate)","ADH1 (trifluoroacetate)",4OJ57R316O,"1135237-88-5 (TFA)","1135237885 (TFA)",229971-81-7,229971817,"ADH-1 Peptide trifluroacetate","ADH1 Peptide trifluroacetate",DTXS,T1608,"Exhe
rin trifluoroacetate"}

> <pdid>

> <targets>
{N-cadherin,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{24203776}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1047   -0.0031    0.0000 S   0  0
   -5.8570    1.2946    0.0000 O   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.1042   -0.0081    0.0000 N   0  0
   -9.6042   -0.0082    0.0000 C   0  0
  -10.3542   -1.3072    0.0000 C   0  0
  -11.8542   -1.3073    0.0000 C   0  0
   -9.6041   -2.6062    0.0000 C   0  0
  -10.3518   -3.9076    0.0000 O   0  0
   -9.5998   -5.2055    0.0000 C   0  0
   -8.1041   -2.6062    0.0000 C   0  0
   -7.3541   -3.9052    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
 11  3  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23341

> <plate>
PLATE 010

> <well>
F4

> <supplier_cmpd_name>
Tenatoprazole

> <ctcr_id>
4771

> <supplier_cmpd_id>
T6700

> <smiles>
COc1ccc2[nH]c(nc2n1)[S](=O)Cc3ncc(C)c(OC)c3C

> <pd_targets>
{REP,FFP,DDAH1,SARM1,ENGASE,IDO2}

> <pathway_gtopdb>
{Enzyme,Transferase,Hydrolase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","L-Arginine turnover","1.13.11.- Dioxygenases","Viral protein targets","Dimethylarginine dimethylaminohydrolases","Coronavirus (CoV) proteins"
}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","Metabolism of proteins","Infectious disease","Metabolism of nitric oxide: NOS3 activation and regulation","Innate Immune System","Post-translational protein modifi
cation","Metabolism of amino acids and derivatives","SARS-CoV Infections","eNOS activation","Toll-like Receptor Cascades","Asparagine N-linked glycosylation","Tryptophan catabolism","SARS-CoV-2 Infect
ion","Toll Like Receptor 4 (TLR4) Cascade","N-glycan trimming in the ER and Calnexin/Calreticulin cycle","SARS-CoV-2 Genome Replication and Transcription","MyD88-independent TLR4 cascade","Replication
 of the SARS-CoV-2 genome","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{IDO1}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{113712-98-4,113712984,Ulsacare,Protop,TU-199,TU199,"TU 199",C16H18N4O3S,NCGC00167521-01,NCGC0016752101,DSSTox_CID_26687,DSSToxCID26687,DSSTox-CID-26687,"DSSTox CID 26687",DSSTox_RID_81821,DSSToxRID81
821,DSSTox-RID-81821,"DSSTox RID 81821",DSSTox_GSID_46687,DSSToxGSID46687,DSSTox-GSID-46687,"DSSTox GSID 46687",CAS-113712-98-4,CAS113712984,"Tenatoprazole (INN)",Benatoprazole,"Tenatoprazole (JAN/INN
)",SCHEMBL323288,sTU-1,sTU1,T6700,S4212,Prestw-1351,Tenatoprazole}

> <pdid>
PD001673

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{636411}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    3.8913   -8.2547    0.0000 O   0  0
    2.5938   -7.5020    0.0000 C   0  0
    1.2927   -8.2501    0.0000 O   0  0
    1.2892   -9.7510    0.0000 C   0  0
   -0.0119  -10.4991    0.0000 C   0  0
   -0.0154  -11.9991    0.0000 F   0  0
   -1.3126  -11.2462    0.0000 F   0  0
   -1.3094   -9.7464    0.0000 F   0  0
    2.5889  -10.5014    0.0000 C   0  0
    3.8885   -9.7522    0.0000 F   0  0
    3.8876  -11.2520    0.0000 F   0  0
    2.5885  -12.0014    0.0000 F   0  0
    2.5974   -6.0012    0.0000 N   0  0
    3.8967   -5.2516    0.0000 C   0  0
    3.8971   -3.7516    0.0000 C   0  0
    2.5983   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5993   -0.0004    0.0000 O   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    7.9226   -1.2169    0.0000 O   0  0
    8.8050   -0.0039    0.0000 C   0  0
    7.9241    1.2102    0.0000 O   0  0
    6.4980    0.7475    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
    1.2990   -3.7507    0.0000 C   0  0
    1.2986   -5.2507    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 18  1  0
 17 27  1  0
 17 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  2  0
 34 35  1  0
 35 36  2  0
 36 28  1  0
 16 37  1  0
 37 38  1  0
 38 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23342

> <plate>
PLATE 010

> <well>
F5

> <supplier_cmpd_name>
KML29

> <ctcr_id>
11837

> <supplier_cmpd_id>
T4052

> <smiles>
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(c2ccc3OCOc3c2)(O)c2cc3OCOc3cc2)CC1

> <pd_targets>
{MGLL}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","S33: Prolyl aminopeptidase"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Acyl chain remodeling of DAG and TAG"}

> <broad_targets>
{MGLL}

> <broad_moa>
{"monoacylglucerol lipase inhibitor"}

> <synonyms>
{"KML 29",KML29,KML-29,1380424-42-9,1380424429,GTPL9482,CHEMBL3901007,SCHEMBL15100615,BDBM179929,AMY20520,BCP16466,EX-A2456,EXA2456,ZINC97949367,AKOS024458389,CS-4992,CS4992,"US9133148, 1a",AK547299,A
S-55865,AS55865,HY-18977,HY18977,T4052}

> <pdid>
PD012272

> <targets>
{MAGL}

> <classes>
{Metabolism}

> <pubchem_cids>
{71656212}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7851   -3.0144    0.0000 C   0  0
   -6.4823   -3.7579    0.0000 C   0  0
   -6.4747   -5.2579    0.0000 C   0  0
   -7.7700   -6.0144    0.0000 C   0  0
   -9.0728   -5.2710    0.0000 C   0  0
   -9.0803   -3.7710    0.0000 C   0  0
  -10.3838   -3.0273    0.0000 C   0  0
  -10.5316   -1.5473    0.0000 N   0  0
  -12.0008   -1.2452    0.0000 N   0  0
  -12.7422   -2.5492    0.0000 N   0  0
  -11.7311   -3.6572    0.0000 N   0  0
   -7.8090    2.9872    0.0000 N   0  0
   -9.1125    3.7312    0.0000 C   0  0
   -9.1208    5.2320    0.0000 C   0  0
  -10.4235    5.9756    0.0000 C   0  0
   -8.2574    5.7365    0.0000 C   0  0
   -6.5148    3.7471    0.0000 C   0  0
   -6.5248    5.2478    0.0000 C   0  0
   -5.2313    6.0073    0.0000 C   0  0
   -7.3943    5.7418    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 13 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23343

> <plate>
PLATE 010

> <well>
F6

> <supplier_cmpd_name>
DO-IN-2

> <ctcr_id>
11838

> <supplier_cmpd_id>
T4142

> <smiles>
Cc1ccc(cc1)NC(=O)Nc1c(ccc(c1)c1ccccc1c1n[nH]nn1)N(CC(C)C)CC(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OIN,IDO-IN-2,IDOIN2,1668565-74-9,1668565749,IDO-IN2,CHEMBL4207581,SCHEMBL16538162,AMY16308,BCP20804,BDBM50454785,CCG-269674,CCG269674,CS-6165,CS6165,AK685633,BS-16187,BS16187,HY-100771,HY100771,S8557
,1-(4-(Diisobutylamino)-2'-(1H-tetrazol-5-yl)biphenyl-3-yl)-3-p-tolylurea,1(4(Diisobutylamino)2'(1Htetrazol5yl)biphenyl3yl)3ptolylurea,T4142,DO-IN-2}

> <pdid>

> <targets>
{IDO}

> <classes>
{Metabolism}

> <pubchem_cids>
{90718185}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 S   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 N   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7927   -6.0049    0.0000 C   0  0
   -9.0914   -5.2527    0.0000 C   0  0
  -10.3931   -5.9981    0.0000 C   0  0
  -11.6896   -5.2437    0.0000 C   0  0
  -11.6844   -3.7437    0.0000 C   0  0
  -10.3828   -2.9982    0.0000 C   0  0
   -9.0863   -3.7526    0.0000 C   0  0
  -12.9816   -2.9888    0.0000 C   0  0
  -14.2837   -3.7335    0.0000 F   0  0
  -12.9760   -1.4888    0.0000 F   0  0
  -14.2777   -2.2338    0.0000 F   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  4 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23344

> <plate>
PLATE 010

> <well>
F7

> <supplier_cmpd_name>
NCT-503

> <ctcr_id>
11839

> <supplier_cmpd_id>
T4213

> <smiles>
Cc1cc(nc(c1)NC(=S)N1CCN(CC1)Cc1ccc(cc1)C(F)(F)F)C

> <pd_targets>
{PHGDH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Serine biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CT50,NCT-503,NCT503,1916571-90-8,1916571908,NCGC00351958-05,NCGC0035195805,CHEMBL4099051,SCHEMBL17927258,BDBM195606,HMS3874C13,BCP20674,EX-A2598,EXA2598,s8619,ZINC526061664,CCG-268744,CCG268744,CS-69
87,CS6987,BS-16217,BS16217,HY-101966,HY101966,"NCT-503, >=98 (HPLC)","NCT503, >=98 (HPLC)",CC1=CC(=NC(=C1)C)NC(=S)N1CCN(CC1)CC1=CC=C(C=C1)C(F)(F)F,T4213}

> <pdid>
PD044186

> <targets>
{PHGDH}

> <classes>
{Angiogenesis,Metabolism,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{118796328}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 23 22  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4003    1.4841    0.0000 C   0  0
  -11.6994    0.7341    0.0000 C   0  0
  -12.9984    1.4841    0.0000 C   0  0
  -12.9985    2.9841    0.0000 C   0  0
  -11.6994    3.7341    0.0000 C   0  0
  -10.4004    2.9842    0.0000 C   0  0
  -14.2975    3.7341    0.0000 Cl  0  0
   -3.8964   -0.7545    0.0000 N   0  0
    6.2990    1.1172    0.0000 Cl  0  0
    3.7990    1.1172    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  9 21  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23345

> <plate>
PLATE 010

> <well>
F8

> <supplier_cmpd_name>
UAMC 00039 dihydrochloride

> <ctcr_id>
11840

> <supplier_cmpd_id>
T4467

> <smiles>
C1CCN(CC1)C(=O)[C@H](CCNCc1ccc(cc1)Cl)N.Cl.Cl

> <pd_targets>
{DPP4,DPP7,DPP9}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily","Serine protease S28 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase","S28: Lysosomal Pro-Xaa carboxypeptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System","Peptide hormone metabolism","Innate Immune System","Incretin synthesis",secretion,"and inactivation","Neutrophil degranulation",Synthesis,"and inactivation o
f Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{DPP4,DPP7}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{"UAMC 00039 dihydrochloride",697797-51-6,697797516,"uamc00039 dihydrochloride","UAMC00039 (dihydrochloride)","UAMC00039 2HCl",BCP20664,AKOS024458434,CS-6868,CS6868,BS-17395,BS17395,HY-101769,HY101769
,B5780,T4467}

> <pdid>
PD049912

> <targets>
{"Dipeptidyl peptidase II"}

> <classes>
{Proteases/Proteasome,Ubiquitination}

> <pubchem_cids>
{24757888}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    5.8570   -1.2946    0.0000 O   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    5.8532    1.3040    0.0000 N   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    9.6034    2.6111    0.0000 N   0  0
   10.3534    3.9101    0.0000 C   0  0
   11.8534    3.9102    0.0000 C   0  0
   12.6035    2.6112    0.0000 C   0  0
   14.1042    2.6113    0.0000 N   0  0
   14.9624    1.3966    0.0000 C   0  0
   14.4885   -0.0266    0.0000 O   0  0
   16.3897    1.8581    0.0000 N   0  0
   16.3915    3.3573    0.0000 C   0  0
   14.9655    3.8228    0.0000 C   0  0
   14.6557    5.2905    0.0000 C   0  0
   15.7718    6.2926    0.0000 C   0  0
   17.1977    5.8271    0.0000 C   0  0
   17.5076    4.3595    0.0000 C   0  0
   11.8536    1.3121    0.0000 C   0  0
   10.3536    1.3120    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  6 12  1  0
 12  3  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 19 30  1  0
 30 31  1  0
 31 16  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23346

> <plate>
PLATE 010

> <well>
F9

> <supplier_cmpd_name>
FIPI

> <ctcr_id>
11513

> <supplier_cmpd_id>
T3580

> <smiles>
O=C(c1cc2c(ccc(F)c2)[nH]1)NCCN1CCC(n2c(=O)[nH]c3c2cccc3)CC1

> <pd_targets>
{PLD1,PLD2}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Phosphatidylcholine-specific phospholipase D"}

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

> <broad_targets>
{PLD1,PLD2}

> <broad_moa>
{"phospholipase inhibitor"}

> <synonyms>
{FIPI,939055-18-2,939055182,"FIPI free base","5-Fluoro-2-indolyl deschlorohalopemide","5Fluoro2indolyl deschlorohalopemide","compound 14 (PMID: 19136975)",CHEMBL398567,"939055-18-2 (free base)","93905
5182 (free base)","5-Fluoro-2-Indolyl des-Chlorohalopemide","5Fluoro2Indolyl desChlorohalopemide",C23H25ClFN5O2,GTPL8781,SCHEMBL10311363,DTXSID60587488,EX-A780,EXA780,S,T3580}

> <pdid>
PD012809

> <targets>
{PLD1,PLD2,Autophagy,Phospholipase}

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

> <pubchem_cids>
{16739265}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 41 42  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 F   0  0
    3.8989   -0.7502    0.0000 F   0  0
    2.6000   -1.5000    0.0000 F   0  0
   10.2719   -7.5038    0.0000 S   0  0
   10.2774   -6.0038    0.0000 C   0  0
   11.5794   -5.2573    0.0000 C   0  0  1  0  0  0
   11.5849   -3.7565    0.0000 C   0  0
   12.8869   -3.0100    0.0000 N   0  0
   12.8923   -1.5092    0.0000 C   0  0
   14.1926   -0.7612    0.0000 C   0  0
   14.1949    0.7388    0.0000 C   0  0
   12.8971    1.4908    0.0000 C   0  0
   11.5968    0.7429    0.0000 C   0  0
   11.5945   -0.7571    0.0000 C   0  0
   10.2971    1.4933    0.0000 C   0  0
   10.2971    2.9933    0.0000 C   0  0
    8.9980    3.7433    0.0000 C   0  0
    7.6990    2.9933    0.0000 C   0  0
    7.6990    1.4933    0.0000 C   0  0
    8.9980    0.7433    0.0000 C   0  0
    8.9981   -0.7567    0.0000 C   0  0
    7.6990   -1.5067    0.0000 C   0  0
    6.4000   -0.7567    0.0000 C   0  0
    6.4000    0.7433    0.0000 C   0  0
   12.9026    2.9916    0.0000 C   0  0
   11.6061    3.7460    0.0000 O   0  0
   14.2047    3.7381    0.0000 N   0  0
   14.2102    5.2389    0.0000 C   0  0  2  0  0  0
   15.5122    5.9854    0.0000 C   0  0
   16.8087    5.2310    0.0000 O   0  0
   15.5178    7.4862    0.0000 O   0  0
   16.8191    8.2322    0.0000 C   0  0
   12.9145    5.9964    0.0000 C   0  0
   12.9217    7.4972    0.0000 C   0  0
   11.6268    8.2542    0.0000 C   0  0
   14.2246    8.2405    0.0000 C   0  0
   12.8759   -6.0116    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 16 29  1  0
 29 30  2  0
 29 31  1  0
 32 31  1  1
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 10 41  1  1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23347

> <plate>
PLATE 010

> <well>
F10

> <supplier_cmpd_name>
GGTI 298

> <ctcr_id>
11841

> <supplier_cmpd_id>
T6844

> <smiles>
OC(=O)C(F)(F)F.SC[C@@H](CNc1ccc(c(c1)c1cccc2c1cccc2)C(=O)N[C@H](C(=O)OC)CC(C)C)N

> <pd_targets>
{FNTA,PGGT1B,FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{CDKN1A}

> <broad_moa>
{"GGTase inhibitor"}

> <synonyms>
{"GGTI298 Trifluoroacetate",1217457-86-7,1217457867,"Ggti 298","GGTI-298 TFA","GGTI298 TFA",180977-44-0,180977440,"GGTI298 (Trifluoroacetate)","1217457-86-7 (TFA)","1217457867 (TFA)","GGTI 298 TFA sal
t","GGTI 298 trifluoroacetate salt hydrate","GGTI-298 TFA salt","GGTI298 TFA salt",CHEMBL4556549,SCHEMBL16499780,DTXSI,T6844,"GGTI 298"}

> <pdid>
PD046296

> <targets>
{"GGTase I"}

> <classes>
{Metabolism}

> <pubchem_cids>
{16078971}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -3.9074    5.2525    0.0000 O   0  0
   -5.2061    6.0048    0.0000 C   0  0
   -5.2034    7.5048    0.0000 O   0  0
   -6.5074    5.2571    0.0000 C   0  0
   -7.8064    6.0071    0.0000 C   0  0
   -9.1055    5.2571    0.0000 C   0  0
  -10.4045    6.0071    0.0000 O   0  0
   -9.1055    3.7571    0.0000 C   0  0
   -7.8065    3.0071    0.0000 C   0  0
   -6.5075    3.7570    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
    1.2911    5.2504    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23348

> <plate>
PLATE 010

> <well>
F11

> <supplier_cmpd_name>
WZB117

> <ctcr_id>
11842

> <supplier_cmpd_id>
T7018

> <smiles>
Oc1cc(ccc1)C(=O)Oc1c(OC(=O)c2cc(O)ccc2)cccc1F

> <pd_targets>
{SLC2A1}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC02 family of hexose and sugar alcohol transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC2 family of hexose and sugar alcohol transporters","Class I transporters"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WZB117,1223397-11-2,1223397112,"3-Fluoro-1,2-phenylene bis(3-hydroxybenzoate)","3Fluoro1,2phenylene bis(3hydroxybenzoate)",WZB-117,CHEMBL3092944,"WZB 117","(3-fluoro-2-(3-hydroxybenzoyl)oxyphenyl) 3-
hydroxybenzoate","(3fluoro2(3hydroxybenzoyl)oxyphenyl) 3hydroxybenzoate",WBZ117,SCHEMBL19183300,AOB5670,BCP24665,EX-A1492,EXA1492,BDBM50444088,NSC750937,s7927,AKOS03294,T7018}

> <pdid>
PD040270

> <targets>
{GLUT1}

> <classes>
{Metabolism}

> <pubchem_cids>
{46830365}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4525    1.3527    0.0000 N   0  0
  -11.4523    0.2345    0.0000 C   0  0
  -10.6978   -1.0619    0.0000 N   0  0
   -9.2317   -0.7450    0.0000 O   0  0
  -12.9454    0.3862    0.0000 C   0  0
  -13.6583    1.7003    0.0000 C   0  0
  -15.1578    1.7391    0.0000 C   0  0
  -15.9412    0.4600    0.0000 C   0  0
  -15.2252   -0.8581    0.0000 N   0  0
  -13.7257   -0.8969    0.0000 C   0  0
   -6.4995   -0.7599    0.0000 C   0  0
   -7.7983   -1.5103    0.0000 C   0  0
   -5.2004   -1.5099    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
  7 28  1  0
 28 29  2  0
 29  4  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23349

> <plate>
PLATE 010

> <well>
G2

> <supplier_cmpd_name>
PI-1840

> <ctcr_id>
11843

> <supplier_cmpd_id>
T6941

> <smiles>
CCCc1ccc(OCC(=O)N(Cc2nc(no2)c2cccnc2)C(C)C)cc1

> <pd_targets>
{PSMB5}

> <pathway_gtopdb>
{Enzyme,Protease,"Threonine protease","Threonine protease PBT clan","Threonine protease T1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I184,PI-1840,PI1840,1401223-22-0,1401223220,CHEMBL2346855,SCHEMBL15504830,HMS3653D07,AMY41336,BCP28597,EX-A2519,EXA2519,2655AH,BDBM50507079,s7462,ZINC95601210,CCG-268591,CCG268591,CS-3972,CS3972,"PI 
1840;PI1840",SB19504,NCGC00386343-01,NCGC0038634301,AC-33081,AC33081,HY-12286,HY12286,SW219683-1,SW2196831,A14146,T6941}

> <pdid>
PD010304

> <targets>
{"Chymotrypsin-like proteasome"}

> <classes>
{Proteases/Proteasome,Ubiquitination}

> <pubchem_cids>
{56945245}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   0  0
    1.2993    3.7521    0.0000 N   0  0
    2.6008    3.0047    0.0000 C   0  0
    3.8992    3.7574    0.0000 C   0  0
    5.2001    3.0105    0.0000 C   0  0
    3.8961    5.2574    0.0000 C   0  0
    1.2992    5.2529    0.0000 C   0  0
    2.5967    6.0056    0.0000 C   0  0
    2.5937    7.5056    0.0000 C   0  0
    1.2931    8.2530    0.0000 C   0  0
    1.2870    9.7538    0.0000 C   0  0
   -0.0147   10.4993    0.0000 C   0  0
   -0.0044    7.5003    0.0000 C   0  0
   -0.0013    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 O   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 14  1  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23350

> <plate>
PLATE 010

> <well>
G3

> <supplier_cmpd_name>
GSK2981278

> <ctcr_id>
11844

> <supplier_cmpd_id>
T4050

> <smiles>
OCc1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCOCC1

> <pd_targets>
{RORC}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"ROR modulator"}

> <synonyms>
{GSK2981278,1474110-21-8,1474110218,"ROR gama modulator 1",UNII-L49V5G013I,UNIIL49V5G013I,CHEMBL4225088,L49V5G013I,GSK-2981278,GTPL9661,SCHEMBL15352875,BCP17156,EX-A1179,EXA1179,BDBM50461084,s6610,ZIN
C142250256,CS-5449,CS5449,BS-15442,BS15442,HY-19770,HY19770,"GSK-2981278;GSK 2981278;ROR gama modulato","GSK2981278;GSK 2981278;ROR gama modulato",T4050}

> <pdid>
PD043653

> <targets>
{ROR¦Ã,ROR}

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

> <pubchem_cids>
{89875987}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 49 50  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5985   -2.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.1691   -3.2479    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9110   -8.2477    0.0000 O   0  0
    1.3132   -8.2519    0.0000 O   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
   -1.3015    2.2494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 S   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6131    7.4988    0.0000 C   0  0
   -3.9148    8.2443    0.0000 C   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -5.2060    5.9898    0.0000 C   0  0
   -3.9044    5.2443    0.0000 C   0  0
   -6.5031    5.2349    0.0000 C   0  0
   -7.3712    5.7313    0.0000 C   0  0
   -6.4975    3.7349    0.0000 C   0  0
   -7.7992    4.4798    0.0000 C   0  0
   -6.5151    8.2330    0.0000 O   0  0
   -7.8111    7.4763    0.0000 C   0  0
   -7.8059    6.4763    0.0000 O   0  0
   -9.1150    8.2195    0.0000 C   0  0
  -10.4111    7.4627    0.0000 C   0  0
  -11.7150    8.2059    0.0000 C   0  0
  -13.0103    7.4496    0.0000 O   0  0
  -11.7228    9.7059    0.0000 O   0  0
   -3.9200    9.7451    0.0000 C   0  0
   -2.6240   10.5004    0.0000 C   0  0
   -5.2218   10.4902    0.0000 C   0  0
   -3.9259   11.2451    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 31 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 30 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23351

> <plate>
PLATE 010

> <well>
G4

> <supplier_cmpd_name>
Probucol disuccinate

> <ctcr_id>
11845

> <supplier_cmpd_id>
T4179

> <smiles>
CC(C)(C)c1cc(cc(c1OC(=O)CCC(=O)O)C(C)(C)C)SC(C)(C)Sc1cc(c(c(c1)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Probucol Disuccinate",216168-45-5,216168455,CHEMBL313325,SCHEMBL8100563,BCP32627,BDBM50117531,"Probucoldisuccinate;Probucol disuccinyl ester",T4179,"Probucol disuccinate"}

> <pdid>
PD087488

> <targets>
{LDL}

> <classes>
{Metabolism}

> <pubchem_cids>
{9961854}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1017   -6.1219    0.0000 N   0  0
    4.6332   -7.5468    0.0000 N   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 S   0  0
    2.2459   -8.7488    0.0000 C   0  0
    0.7541   -8.5846    0.0000 C   0  0
   -0.1348   -9.7939    0.0000 S   0  0
   -1.6266   -9.6297    0.0000 C   0  0
   -2.5155  -10.8389    0.0000 C   0  0
   -4.0073  -10.6747    0.0000 C   0  0
   -4.9971  -11.7848    0.0000 S   0  0
   -6.3631  -11.1652    0.0000 C   0  0
   -6.1959   -9.6745    0.0000 N   0  0
   -4.7266   -9.3729    0.0000 N   0  0
   -7.6674  -11.9025    0.0000 N   0  0
   -8.9607  -11.1412    0.0000 C   0  0
   -8.9477   -9.6413    0.0000 O   0  0
  -10.2672  -11.8799    0.0000 C   0  0
  -11.5606  -11.1185    0.0000 C   0  0
  -12.8675  -11.8549    0.0000 C   0  0
  -14.1586  -11.0913    0.0000 C   0  0
  -14.1430   -9.5914    0.0000 C   0  0
  -12.8362   -8.8550    0.0000 C   0  0
  -11.5450   -9.6185    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23352

> <plate>
PLATE 010

> <well>
G5

> <supplier_cmpd_name>
BPTES

> <ctcr_id>
11846

> <supplier_cmpd_id>
T6791

> <smiles>
O=C(Cc1ccccc1)Nc1nnc(s1)CCSCCc1sc(nn1)NC(=O)Cc1ccccc1

> <pd_targets>
{GLS}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.5.1.2 Glutaminases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Metabolic Genes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BPTES,314045-39-1,314045391,"Bis-2-(5-phenylacetamido-1,3,4-thiadiazol-2-yl)ethyl sulfide","Bis2(5phenylacetamido1,3,4thiadiazol2yl)ethyl sulfide",CHEMBL2177757,3uo9,4jkt,04A,SCHEMBL2640644,"Glutamin
ase Inhibitor II, BPTES",SNX1770,HMS3866K13,BCP15991,"BPTES, >=95 (HPLC)",EX-A2297,EXA2297,SNX-1770,ZINC4426660,BDBM50400050,T6791}

> <pdid>
PD012825

> <targets>
{"Glutaminase GLS1 (KGA)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{3372016}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -5.1916   -6.0066    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  0
 12 16  1  0
 16 17  1  0
 16 18  2  3
 18  9  1  0
 18 19  1  0
 19  4  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23353

> <plate>
PLATE 010

> <well>
G6

> <supplier_cmpd_name>
R162

> <ctcr_id>
11847

> <supplier_cmpd_id>
T4173

> <smiles>
O=C(C1=C2C=CC=C1)C3=CC=C(CC=C)C(O)=C3C2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R162,64302-87-0,64302870,"2-allyl-1-hydroxy-9,10-anthraquinone","2allyl1hydroxy9,10anthraquinone",2-allyl-1-hydroxy-anthraquinone,2allyl1hydroxyanthraquinone,"2-allyl-1-hydroxyanthra-9,10-quinone","2
allyl1hydroxyanthra9,10quinone","9,10-Anthracenedione, 1-hydroxy-2-(2-propenyl)-","9,10Anthracenedione, 1hydroxy2(2propenyl)","1-hydroxy-2-prop-2-enylanthracene-9,10-dione","1hydroxy2prop2enylanthrace
ne9,10dione",SCHEMBL2834207,CHEBI:85885,T4173}

> <pdid>
PD063839

> <targets>
{"glutamate dehydrogenase 1 (GDH1)"}

> <classes>
{Metabolism}

> <pubchem_cids>
{4412951}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 O   0  0
   -9.0976    5.2432    0.0000 C   0  0
   -7.7986    5.9932    0.0000 C   0  0
   -6.4995    5.2432    0.0000 O   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  2  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25 16  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23354

> <plate>
PLATE 010

> <well>
G7

> <supplier_cmpd_name>
CeMMEC1

> <ctcr_id>
11848

> <supplier_cmpd_id>
T4345

> <smiles>
O=C2c1ccccc1C(=CN2C)C(=O)Nc3ccc4OCCOc4c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CeMMEC1,440662-09-9,440662099,Oprea1_520920,Oprea1520920,Oprea1-520920,"Oprea1 520920",SCHEMBL20942542,BCP19839,EX-A1815,EXA1815,EiM08-22966,EiM0822966,STL155079,ZINC61721436,AKOS005754739,MCULE-8982
620217,MCULE8982620217,HY-111445,HY111445,CS-0040872,CS0040872,T4345}

> <pdid>
PD044150

> <targets>
{BRD4,TAF1,DNA/RNA Synthesis,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Metabolism,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24152379}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 85 85  0  0  1  0            999 V2000
   -2.2436    0.5438    0.0000 C   0  0
   -1.4900   -0.7531    0.0000 C   0  0
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 N   0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 C   0  0
    4.0784   -4.2414    0.0000 C   0  0  2  0  0  0
    4.7199   -5.0085    0.0000 O   0  0
    4.5945   -2.8321    0.0000 C   0  0  2  0  0  0
    3.6322   -1.6814    0.0000 C   0  0
    6.0728   -2.5734    0.0000 C   0  0
    7.0367   -3.7238    0.0000 C   0  0
    8.5151   -3.4652    0.0000 C   0  0
    9.4785   -4.6149    0.0000 C   0  0
    2.6000   -6.0000    0.0000 N   0  0
    1.3011   -6.7502    0.0000 C   0  0
    3.9000   -6.7500    0.0000 C   0  0
    3.9000   -8.2500    0.0000 O   0  0
    5.2000   -6.0000    0.0000 C   0  0
    5.7162   -4.5907    0.0000 C   0  0
    7.1938   -4.3324    0.0000 C   0  0
    5.0748   -3.8236    0.0000 C   0  0
    6.5000   -6.7500    0.0000 N   0  0
    6.5000   -8.2500    0.0000 C   0  0
    7.8000   -6.0000    0.0000 C   0  0
    7.8000   -4.5000    0.0000 O   0  0
    9.1000   -6.7500    0.0000 C   0  0
    9.1031   -8.2508    0.0000 C   0  0
   10.4039   -8.9994    0.0000 C   0  0
   10.4070  -10.4994    0.0000 C   0  0
   11.2691   -8.4979    0.0000 C   0  0
   10.4000   -6.0000    0.0000 N   0  0
   10.4000   -4.5000    0.0000 C   0  0
   11.7000   -6.7500    0.0000 C   0  0
   11.7000   -7.7500    0.0000 O   0  0
   13.0000   -6.0000    0.0000 C   0  0
   14.3013   -6.7478    0.0000 C   0  0
   15.6000   -5.9955    0.0000 C   0  0
   16.9005   -6.7428    0.0000 C   0  0
   15.5982   -4.9955    0.0000 C   0  0
   13.0000   -4.5000    0.0000 N   0  0
   11.7011   -3.7498    0.0000 C   0  0
   14.3000   -3.7500    0.0000 C   0  0
   15.1659   -4.2501    0.0000 O   0  0
   14.3000   -2.2500    0.0000 C   0  0
   13.0011   -1.4998    0.0000 C   0  0
   15.6000   -1.5000    0.0000 N   0  0
   15.6000    0.0000    0.0000 C   0  0
   16.8989    0.7502    0.0000 O   0  0
   14.3000    0.7500    0.0000 C   0  0
   13.0011   -0.0002    0.0000 C   0  0
   14.3000    2.2500    0.0000 N   0  0
   13.0000    3.0000    0.0000 C   0  0
   11.7011    2.2498    0.0000 O   0  0
   13.0000    4.5000    0.0000 C   0  0
   14.2982    5.2531    0.0000 C   0  0
   14.2961    6.7539    0.0000 C   0  0
   15.5935    7.5066    0.0000 C   0  0
   12.9957    7.5016    0.0000 C   0  0
   11.7000    5.2500    0.0000 N   0  0
   11.7000    6.7500    0.0000 C   0  0
   10.4000    4.5000    0.0000 C   0  0
   10.4000    3.0000    0.0000 O   0  0
    9.1000    5.2500    0.0000 C   0  0
    7.8000    4.5000    0.0000 N   0  0
    6.5000    5.2500    0.0000 C   0  0
    6.5000    6.7500    0.0000 O   0  0
    5.2000    4.5000    0.0000 C   0  0
    5.1969    2.9992    0.0000 C   0  0
    6.4946    2.2453    0.0000 C   0  0
    6.4916    0.7453    0.0000 C   0  0
    7.3619    2.7432    0.0000 C   0  0
    3.9000    5.2500    0.0000 N   0  0
    3.9000    6.7500    0.0000 C   0  0
    2.6000    4.5000    0.0000 C   0  0
    1.3011    5.2502    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    0.0011    3.0002    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    9.0969    6.7508    0.0000 C   0  0
    7.7968    7.4990    0.0000 C   0  0
   10.3946    7.5031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 56 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  0
 69 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 81  3  1  0
 81 82  2  0
 65 83  1  0
 83 84  1  0
 83 85  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23355

> <plate>
PLATE 010

> <well>
G8

> <supplier_cmpd_name>
Cyclosporine

> <ctcr_id>
7470

> <supplier_cmpd_id>
T6459

> <smiles>
CCC1NC(=O)C([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

> <pd_targets>
{ABCB1,ABCC2,NPSR1,ABCB11,NFO,APEX1,BLM,FTL,LMNA,NS1,POLB,GMNN,MAPT,PMP22,KMT2A,MEN1,PPIA,SLCO1B3,MTOR,SLCO1B1,FKBP1B,FPR1,CYP3A4,CYP3A43,CYP3A5,CYP3A7,FKBP1A,CYP2C19,PPID,FKBP4,PPP3CA,PPIB,ATP2A1,UGT
1A1,PPP3CC,REP,IL2,ABCB1B,ABCC1,CYP2C9,SLC10A1,ABCG2,UGT1A4,CACNA1C,TACR2,SLCO2B1,ABCC3,POL,ABCB1A,SLC10A2,PIK3CG,CAMLG,PPP3R2,PPIF}

> <pathway_gtopdb>
{Transporter,"Membrane receptor",Enzyme,"Unclassified protein","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Secreted protein","Ion channel","Primary active transporter","F
amily A G protein-coupled receptor",Hydrolase,Protease,Reader,Isomerase,"Electrochemical transporter",Kinase,"Cytochrome P450",Phosphatase,Transferase,"Voltage-gated ion channel","ATP-binding cassette
","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"SLC superfamily of solute carriers","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","Protein Phosphatase","
P-type ATPase","Voltage-gated calcium channel","ABCB subfamily","ABCC subfamily","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting p
olypeptides","Atypical protein kinase group","N-formyl methionyl peptide receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Serine/threonine protein phosphatase","Calcium ATPase","SLC1
0 family of sodium-bile acid co-transporters","ABCG subfamily","Neuropeptide receptor","Cysteine protease C1A family","Atypical protein kinase PIKK family","Cytochrome P450 3A4","Cytochrome P450 2C19"
,"Cytochrome P450 2C9","Neurokinin receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Other protein targets","Ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","Peptidyl-prolyl cis/trans isomerases","SLC superfamily o
f solute carriers","Kinases (EC 2.7.x.x)","Cytochrome P450","P-type ATPases","UDP glucuronosyltransferases (UGT)","Anti-infective targets","Voltage-gated ion channels","ABCB subfamily","ABCC subfamily
","Neuropeptide S receptor","SLCO family of organic anion transporting polypeptides",Atypical,"Formylpeptide receptors","CYP3 family","CYP2 family: drug metabolising subset","P2A P-type ATPases: Ca<su
p>2+</sup>-ATPases","Viral protein targets","SLC10 family of sodium-bile acid co-transporters","ABCG subfamily","Voltage-gated calcium channels","Tachykinin receptors","Lipid modifying kinases","Phosp
hatidyl inositol 3' kinase-related kinases (PIKK) family","Coronavirus (CoV) proteins",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"DNA Repair","Vesicle-mediated transport","Cell Cycle","Neuronal System","Developmental Biology","Gene expression (Transcription)","Muscle contraction","Signal Transduction","Cellu
lar responses to external stimuli","Extracellular matrix organization",Hemostasis,"Transport of small molecules","Protein localization","Abacavir transport and metabolism","Disorders of transmembrane 
transporters","Infectious disease","Metabolism of lipids","Base Excision Repair","DNA Double-Strand Break Repair","Membrane Trafficking",Mitotic,"Transmission across Chemical Synapses","Nervous system
 development","RNA Polymerase II Transcription","Cardiac conduction","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","Biological oxidations","Sig
naling by Nuclear Receptors","Cellular responses to stress","Collagen formation","Platelet homeostasis","Diseases of metabolism","SLC-mediated transmembrane transport","Insertion of tail-anchored prot
eins into the endoplasmic reticulum membrane","Abacavir transmembrane transport","ABC transporter disorders","Leishmania infection","Metabolism of steroids","Resolution of Abasic Sites (AP sites)","Ho
mology Directed Repair","trans-Golgi Network Vesicle Budding","M Phase","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediate
d initiation of Schwann cell myelination","HIV Infection","Generic Transcription Pathway","Ion homeostasis","GPCR ligand binding","Signaling by TGF-beta Receptor Complex in Cancer","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","ESR-mediated signaling","Cellular response to heat stress","GPCR downstream signalling","Collagen biosynthesis and 
modifying enzymes","Platelet calcium homeostasis","Metabolic disorders of biological oxidation enzymes","SARS-CoV Infections","Fatty acid metabolism","Axon guidance","Transport of vitamins",nucleoside
s,"and related molecules","Phospholipid metabolism","Defective ABCC2 causes DJS","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Resolution of AP sites via the multiple
-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","G1/S Transi
tion","Activation of NMDA receptors and postsynaptic events","HIV Life Cycle","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Loss of Function of TGFBR1 in Cancer","Biosyn
thesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","HSF1-dependent transactivation","G alpha (i) signalling events","Reduction of cytosolic Ca++ levels","Defective UGT1A1 cause
s hyperbilirubinemia","SARS-CoV-2 Infection","Transcriptional regulation by RUNX1","Arachidonic acid metabolism","Defective UGT1A4 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","T
ransport of organic anions","PI Metabolism","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","PCNA-Dependent Long Patch Base Excision Repai
r","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Activation of the pre-replicative complex","Post NMDA receptor activation events","Early Phase of HIV Life Cycle","Recycling of bile
 acids and salts","Regulation of TP53 Activity","Peptide ligand-binding receptors","TGFBR1 LBD Mutants in Cancer","Biosynthesis of maresins",Xenobiotics,"Attenuation phase","Opioid Signalling","SARS-C
oV-2 Genome Replication and Transcription","RUNX1 and FOXP3 control the development of regulatory T lymphocytes (Tregs)","Synthesis of Leukotrienes (LT) and Eoxins (EX)","NCAM1 interactions","Synthesi
s of PIPs at the plasma membrane","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Homologous DNA Pairing and Strand Ex
change","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Reverse Transcription of HIV RNA","Regulation of TP53 Expression and Degradation","Formyl peptide receptors bind f
ormyl peptides and many other ligands","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","DARPP-32 events","Replication of the SARS-CoV-2 genome","Tachykinin receptors bind tachykinins","Presynap
tic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Minus-strand DNA synthesis","Regulation of TP53 Degradation"}

> <broad_targets>
{ABCB11,CAMLG,FPR1,PPIA,PPIF,PPP3CA,PPP3R2,SLC10A1,SLCO1B1,SLCO1B3}

> <broad_moa>
{"calcineurin inhibitor"}

> <synonyms>
{cyclosporine,Restasis,79217-60-0,79217600,Cyclosporin,"Cyclosporine (Neoral)",SangCyA,Atopica,SCHEMBL4331439,SCHEMBL4454089,AOB5973,s1514,CCG-270653,CCG270653,AS-15704,AS15704,SW219558-1,SW2195581,AB
01566822_01,AB0156682201,AB01566822-01,"AB01566822 01","59865-13-3; C62H111N11O12","59865133; C62H111N11O12",S1514,Cyclosporine}

> <pdid>
PD001363

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{6435893}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 C   0  0
    2.6191   -7.4957    0.0000 O   0  0
    3.9225   -8.2398    0.0000 C   0  0
    3.9330   -9.7398    0.0000 N   0  0
    5.2372  -10.4808    0.0000 C   0  0
    6.5310   -9.7218    0.0000 C   0  0
    6.5206   -8.2218    0.0000 C   0  0
    5.2164   -7.4808    0.0000 C   0  0
    7.8359  -10.4632    0.0000 C   0  0
    7.8472  -11.9631    0.0000 F   0  0
    9.1295   -9.7038    0.0000 F   0  0
    9.1405  -11.2036    0.0000 F   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 N   0  0
   -2.6061    7.5003    0.0000 N   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  3 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23356

> <plate>
PLATE 010

> <well>
G9

> <supplier_cmpd_name>
PF-04457845

> <ctcr_id>
11849

> <supplier_cmpd_id>
T4323

> <smiles>
C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4

> <pd_targets>
{HTR2A,FAAH,CYP3A4,CNR1,CNR2,CYP2D6}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Monoamine
 receptor","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2D","Serotonin receptor","Cytochrome P450 3A4","Cannabinoid receptor","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Endocannabinoid turnover","Cytochrome P450","5-Hydroxytryptamine receptors","<i>N</i>-Acylethanolamine turnover","CYP3 family","Cannabinoid receptors"
,"CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","Biological oxidations","GPCR ligand binding","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (
SPMs)","GPCR downstream signalling","Phase I - Functionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","G alpha (i) sign
alling events","Cytochrome P450 - arranged by substrate type","Amine ligand-binding receptors","Biosynthesis of maresins",Xenobiotics,"Serotonin receptors","Biosynthesis of maresin-like SPMs","CYP2E1 
reactions"}

> <broad_targets>
{FAAH}

> <broad_moa>
{"FAAH inhibitor"}

> <synonyms>
{F0445784,PF-04457845,PF04457845,1020315-31-4,1020315314,UNII-H4C81M8YYW,UNIIH4C81M8YYW,"PF 04457845",H4C81M8YYW,CHEMBL1651534,C23H20F3N5O2,"compound 23 (PMID: 21666860)",GTPL6694,SCHEMBL1010408,DTXSI
D00144539,BCP05805,EX-A2309,EXA2309,3968AH,BDBM50335377,MFCD18782721,s2421,ZINC66111849,T4323}

> <pdid>
PD012760

> <targets>
{hFAAH,rFAAH,Autophagy,FAAH}

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

> <pubchem_cids>
{24771824}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 38 40  0  0  0  0            999 V2000
    6.3990   -7.1274    0.0000 Na  0  3
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 O   0  0
   -3.9148   -9.7490    0.0000 N   0  0
   -5.2138  -10.4991    0.0000 C   0  0
   -5.2139  -11.9991    0.0000 C   0  0
   -3.9148  -12.7491    0.0000 N   0  0
   -2.6158  -11.9991    0.0000 C   0  0
   -2.6157  -10.4991    0.0000 C   0  0
   -3.9128  -14.2498    0.0000 C   0  0
   -2.6118  -14.9981    0.0000 C   0  0
   -1.3124  -14.2487    0.0000 C   0  0
   -0.0137  -14.9992    0.0000 C   0  0
   -0.0143  -16.4992    0.0000 C   0  0
   -1.3136  -17.2487    0.0000 C   0  0
   -2.6124  -16.4982    0.0000 C   0  0
   -5.2118  -15.0016    0.0000 C   0  0
   -6.5132  -14.2556    0.0000 C   0  0
   -7.8100  -15.0096    0.0000 C   0  0
   -7.8054  -16.5095    0.0000 C   0  0
   -6.5041  -17.2556    0.0000 C   0  0
   -5.2073  -16.5016    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 26 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23357

> <plate>
PLATE 010

> <well>
G10

> <supplier_cmpd_name>
TM5275 sodium

> <ctcr_id>
11850

> <supplier_cmpd_id>
T4255

> <smiles>
[Na+].[O-]C(=O)c4cc(Cl)ccc4NC(=O)COCC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TM 5275 sodium salt",1103926-82-4,1103926824,"TM5275 (sodium)","TM5275 sodium","1103926-82-4 (sodium)","1103926824 (sodium)","TM 5275","TM5275 sodium salt","TM-5275 sodium salt",SCHEMBL1799855,EX-A2
546,EXA2546,AKOS032949732,CS-6891,CS6891,"TM5275 sodium salt, >=98 (HPLC)",HY-100447,HY100447,AK0,T4255}

> <pdid>

> <targets>
{PAI-1}

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

> <pubchem_cids>
{53240409}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 O   0  0
   -3.9148   -9.7490    0.0000 N   0  0
   -5.2156  -10.4976    0.0000 C   0  0
   -5.2209  -11.9976    0.0000 C   0  0
   -6.5225  -12.7431    0.0000 C   0  0
   -7.8189  -11.9886    0.0000 C   0  0
   -7.8138  -10.4886    0.0000 C   0  0
   -6.5121   -9.7431    0.0000 C   0  0
   -9.1108   -9.7337    0.0000 C   0  0
  -10.4654  -10.3479    0.0000 C   0  0
  -11.4634   -9.2282    0.0000 C   0  0
  -10.7069   -7.9329    0.0000 C   0  0
   -9.2413   -8.2522    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23358

> <plate>
PLATE 010

> <well>
G11

> <supplier_cmpd_name>
TM5441

> <ctcr_id>
11851

> <supplier_cmpd_id>
T4254

> <smiles>
O=C(O)c3cc(Cl)ccc3NC(=O)COCC(=O)Nc1cccc(c1)c2ccco2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL1014818,CHEMBL4216449,T4254,TM5441}

> <pdid>
PD063639

> <targets>
{PAI-1}

> <classes>
{Metabolism}

> <pubchem_cids>
{44250551}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 35  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -9.0976    3.7442    0.0000 O   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -9.0935    0.7438    0.0000 C   0  0
   -7.4425    0.1216    0.0000 C   0  0
   -8.3318    1.3345    0.0000 C   0  0
   -9.7731    0.7903    0.0000 C   0  0
  -11.2618    1.3065    0.0000 C   0  0
  -11.2158    2.7942    0.0000 C   0  0
   -9.8195    3.3018    0.0000 C   0  0
   -8.3029    2.8158    0.0000 C   0  0
   -9.0248    2.1315    0.0000 C   0  0
  -10.3729    0.2502    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13  4  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 27 29  1  0
 29 21  1  0
 25 30  1  0
 30 21  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23359

> <plate>
PLATE 010

> <well>
H2

> <supplier_cmpd_name>
CD437

> <ctcr_id>
7657

> <supplier_cmpd_id>
T4371

> <smiles>
OC(=O)c1ccc2cc(ccc2c1)c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5

> <pd_targets>
{ALOX12,KDM4E,MAPT,KMT2A,MEN1,HSD17B10,RORC,ALOX15,MAPK1,HPGD,CYP3A4,RARB,TP53,RARG,RARA,FTL,LEF,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor","Unclassified protein",Protease,Eraser,Reader,Oxidoreductase,"Nuclear receptor",Kinase,"Cytochrome P450","Cysteine prote
ase","Lysine demethylase",Bromodomain,"Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 3","Metallo protease","Cysteine protease CA clan","Jumonji domain-containing","Nuc
lear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group B","Metallo protease MAE clan","Cysteine protease C1A fam
ily","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear hormone receptor s
ubfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group B member 1","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450",Lipoxygenases,"1.14.11.- Histone demethylases","1F. Retinoic
 acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CYP3 family","1B. Retinoic acid receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subf
amily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Immune System","Cell Cycle","Metabolism of proteins","Vesicle-mediated transport",Disease,"Metabolism of lipids","Transmission across C
hemical Synapses","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Innate Immune System","Cell Cycle Checkpoints","Post-translational protein modification","Membrane Traf
ficking","Infectious disease","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amin
o acid catabolism","Generic Transcription Pathway","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints",SUMOylation,"trans-Golgi Network Vesicle Budding","Uptake and actions of bacterial toxins
","Phase I - Functionalization of compounds","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5
) Cascade","Biosynthesis of DHA-derived SPMs","Nuclear Receptor transcription pathway","p53-Dependent G1/S DNA damage checkpoint","SUMO E3 ligases SUMOylate target proteins","Golgi Associated Vesicle 
Biogenesis","Uptake and function of anthrax toxins","Ethanol oxidation","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","MyD88
 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","Biosynthesis of maresins","p53-Dependent G1 DNA Damage Response","SUMOylation of intracellular receptors","Biosynthesis of 
DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Biosynthesis of maresin-like SPMs","Stabilization 
of p53","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{RARG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{125316-60-1,125316601,CD437,AHPN,"Cd 437","O-Desmethyl Adapalene","ODesmethyl Adapalene",CD-437,"6-(3-(1-adamantyl)-4-hydroxyphenyl)naphthalene-2-carboxylic acid","6(3(1adamantyl)4hydroxyphenyl)napht
halene2carboxylic acid","6-(3-(1-Adamantyl)-4-hydroxyphenyl)-2-naphthalenecarboxylic Acid","6(3(1Adamantyl)4hydroxyphenyl)2naphthalenecarboxylic Acid",6-(3-(1-Adamantyl)-4-hydroxyphenyl)-2-naphthalen,
6(3(1Adamantyl)4hydroxyphenyl)2naphthalen,T4371,C5865,nan,"CD 437"}

> <pdid>
PD003472

> <targets>
{"RAR gamma Agonist"}

> <classes>
{}

> <pubchem_cids>
{135411}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8756   -9.7587    0.0000 S   0  0
    5.1723  -10.5128    0.0000 O   0  0
    5.1771   -9.0130    0.0000 O   0  0
    2.5738  -10.5055    0.0000 C   0  0
    2.5695  -12.0055    0.0000 C   0  0
    1.2684  -12.7518    0.0000 C   0  0
   -0.0285  -11.9981    0.0000 C   0  0
   -0.0243  -10.4981    0.0000 C   0  0
    1.2768   -9.7518    0.0000 C   0  0
   -1.3212   -9.7445    0.0000 F   0  0
    1.2642  -14.2518    0.0000 F   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 17 18  1  0
 18 19  2  3
 19 11  1  0
  3 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 27 29  1  0
 25 30  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23360

> <plate>
PLATE 010

> <well>
H3

> <supplier_cmpd_name>
GNE-617

> <ctcr_id>
11852

> <supplier_cmpd_id>
T4335

> <smiles>
C1=CC(=CC=C1CNC(=O)C2=CN3C=CN=C3C=C2)S(=O)(=O)C4=CC(=CC(=C4)F)F

> <pd_targets>
{NAMPT,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Biological oxidations","Metabolism of water-soluble vitamins and cofactors","Phase I - Functionalization of compounds","Nicotinate metabolism","Cyto
chrome P450 - arranged by substrate type","Nicotinamide salvaging",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NE61,GNE-617,GNE617,1362154-70-8,1362154708,"GNE 617",CHEMBL2420629,SCHEMBL12468183,"GNE617;GNE 617",4o28,BCP20092,EX-A2304,EXA2304,BDBM50438936,NSC779407,s6629,ZINC95920765,CS-1695,CS1695,NSC-779407
,NCGC00378624-01,NCGC0037862401,AK547282,BS-15263,BS15263,HY-15766,HY15766,Q27452357,T4335}

> <pdid>
PD057748

> <targets>
{NAMPT}

> <classes>
{Metabolism}

> <pubchem_cids>
{68277611}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 42 48  0  0  1  0            999 V2000
    2.9335   -7.3955    0.0000 F   0  0
    3.8726   -7.7391    0.0000 C   0  0
    5.0230   -6.7765    0.0000 F   0  0
    3.6144   -6.2615    0.0000 F   0  0
    4.1317   -9.2174    0.0000 O   0  0
    5.5411   -9.7331    0.0000 C   0  0
    6.6911   -8.7700    0.0000 C   0  0
    8.1002   -9.2843    0.0000 C   0  0
    8.3593  -10.7617    0.0000 C   0  0
    7.2094  -11.7249    0.0000 C   0  0
    5.8003  -11.2053    0.0000 C   0  0
    4.7299  -12.2572    0.0000 C   0  0
    3.2490  -12.0185    0.0000 N   0  0
    2.5644  -13.3532    0.0000 O   0  0
    3.6222  -14.4167    0.0000 C   0  0
    3.3922  -15.8997    0.0000 C   0  0
    3.8211  -17.2507    0.0000 C   0  0
    2.3671  -16.8821    0.0000 C   0  0
    4.9411  -13.7294    0.0000 C   0  0
    6.2779  -14.4117    0.0000 C   0  0
    7.5377  -13.5959    0.0000 O   0  0
    8.8656  -14.2720    0.0000 C   0  0  2  0  0  0
   10.0956  -14.4501    0.0000 C   0  0
   11.6120  -13.5027    0.0000 C   0  0  1  0  0  0
   12.5253  -14.5691    0.0000 N   0  0
   13.8117  -15.3419    0.0000 C   0  0
   15.1924  -14.7556    0.0000 N   0  0
   16.1759  -15.8871    0.0000 C   0  0
   17.6757  -15.9131    0.0000 C   0  0
   18.4481  -14.6273    0.0000 F   0  0
   18.4031  -17.2250    0.0000 C   0  0
   17.6306  -18.5108    0.0000 C   0  0
   18.3557  -19.8249    0.0000 C   0  0
   19.8554  -19.8535    0.0000 O   0  0
   17.5815  -21.1096    0.0000 O   0  0
   16.1309  -18.4848    0.0000 C   0  0
   15.4035  -17.1730    0.0000 C   0  0
   13.9426  -16.8361    0.0000 S   0  0
   11.2482  -14.5045    0.0000 C   0  0  2  0  0  0
   11.1189  -13.0578    0.0000 C   0  0
   11.7263  -11.8608    0.0000 C   0  0
    9.8750  -15.4055    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
  6 11  2  3
 11 10  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 15 19  2  3
 19 12  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  0
 36 37  2  3
 37 28  1  0
 37 38  1  0
 38 26  1  0
 25 39  1  0
 39 40  1  1
 40 41  1  0
 41 24  1  0
 39 42  1  0
 42 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23361

> <plate>
PLATE 010

> <well>
H4

> <supplier_cmpd_name>
Tropifexor

> <ctcr_id>
11853

> <supplier_cmpd_id>
T4379

> <smiles>
FC(F)(F)OC(C=CC=C1)=C1C2=NOC(C3CC3)=C2CO[C@@H]4C[C@H]5N(C6=NC7=C(F)C=C(C(O)=O)C=C7S6)[C@H](CC5)C4

> <pd_targets>
{NR1H4}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hydroxycholeste
rol"}

> <broad_targets>
{}

> <broad_moa>
{"FXR agonist"}

> <synonyms>
{Tropifexor,1383816-29-2,1383816292,LJN452,"Tropifexor (LJN452)",NVP-LJN452-NXA,NVPLJN452NXA,LJN-452,UNII-NMZ08KM76Z,UNIINMZ08KM76Z,NMZ08KM76Z,"Tropifexor (USAN)","Tropifexor (INN)","LJN452; Tropifexo
r","Tropifexor (USAN:INN)",GTPL9725,CHEMBL4298169,SCHEMBL17848159,SCHEMBL19178329,SC,T4379}

> <pdid>
PD076515

> <targets>
{FXR,Autophagy}

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

> <pubchem_cids>
{121418176}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
   11.5350  -14.8356    0.0000 C   0  0
   10.7895  -13.5339    0.0000 O   0  0
    9.2887  -13.5278    0.0000 C   0  0
    8.5360  -14.8253    0.0000 C   0  0
    7.0360  -14.8222    0.0000 C   0  0
    6.2887  -13.5216    0.0000 C   0  0
    7.0413  -12.2240    0.0000 C   0  0
    8.5413  -12.2272    0.0000 C   0  0
    9.2940  -10.9297    0.0000 O   0  0
    6.2909  -10.9243    0.0000 C   0  0
    4.7901  -10.9233    0.0000 N   0  0
    4.0397   -9.6235    0.0000 C   0  0
    2.5397   -9.6204    0.0000 C   0  0
    1.7924   -8.3198    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0451   -7.0255    0.0000 C   0  0
    4.7924   -8.3260    0.0000 C   0  0
    1.7974   -5.7210    0.0000 S   0  0
    0.2974   -5.7184    0.0000 O   0  0
    1.0495   -4.4208    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 24  1  0
 29 30  1  0
 30 22  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23362

> <plate>
PLATE 010

> <well>
H5

> <supplier_cmpd_name>
ML355

> <ctcr_id>
11854

> <supplier_cmpd_id>
T4347

> <smiles>
COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4S3

> <pd_targets>
{ALOX12,ALOX15}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML355,1532593-30-8,1532593308,"ML355 free base",UNII-JKU4XCC48Y,UNIIJKU4XCC48Y,ML-355,JKU4XCC48Y,CHEMBL3113165,NCGC00263773-03,NCGC0026377303,GTPL8752,SCHEMBL16646023,BCP28954,EX-A1987,EXA1987,VLX-10
05,VLX1005,BDBM50447175,"ML 355",s6557,"ML 355;ML-355","ML 355;ML355",ZINC103266485,CS-3351,CS3351,NCGC00263773-01,NCGC0026377301,NCGC00263773-1,NCGC002637731,T4347}

> <pdid>
PD015828

> <targets>
{12-Lipoxygenase}

> <classes>
{Metabolism}

> <pubchem_cids>
{70701426}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    7.7846   -8.9863    0.0000 F   0  0
    6.4719   -8.2606    0.0000 C   0  0
    5.1520   -8.9732    0.0000 F   0  0
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5551    4.4192    0.0000 C   0  0
   -4.0559    4.4171    0.0000 N   0  0
   -4.8090    5.7152    0.0000 C   0  0
   -4.0613    7.0156    0.0000 O   0  0
   -6.3098    5.7131    0.0000 C   0  0
   -7.0630    7.0113    0.0000 C   0  0
   -8.5638    7.0091    0.0000 C   0  0
   -9.3184    8.3055    0.0000 C   0  0
  -10.8184    8.3002    0.0000 C   0  0
  -11.5639    6.9986    0.0000 C   0  0
  -13.0639    6.9934    0.0000 N   0  0
  -10.8093    5.7022    0.0000 N   0  0
   -9.3093    5.7074    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
 21 35  1  0
 35 36  1  0
 36 19  2  0
 36 37  1  0
 37 38  2  0
 38 17  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 39  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23363

> <plate>
PLATE 010

> <well>
H6

> <supplier_cmpd_name>
KPT-9274

> <ctcr_id>
11855

> <supplier_cmpd_id>
T4354

> <smiles>
FC1(F)CCN(CC1)C(=O)c2ccc(cc2)c4cc6cc(CNC(=O)/C=C/c3ccc(N)nc3)oc6c(c4)c5ccc(F)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"NAMPT inhibitor"}

> <synonyms>
{PT927,KPT-9274,KPT9274,1643913-93-2,1643913932,PAK4-IN-1,PAK4IN1,UNII-9T56TV18X7,UNII9T56TV18X7,9T56TV18X7,"Kpt 9274",CHEMBL4297467,PAK4-IN-1KPT9274,PAK4IN1KPT9274,SCHEMBL16345416,SCHEMBL16348032,GTP
L10593,EX-A563,EXA563,BCP10637,"KPT 9274;KPT9274",MFCD30207881,NSC792970,s8444,ZINC253387914,CCG-270228,CCG270228,CS-51,CS51,T4354}

> <pdid>
PD060931

> <targets>
{NAMPT,PAK4}

> <classes>
{Metabolism,"Cytoskeletal Signaling"}

> <pubchem_cids>
{117779453}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 S   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7984    1.4932    0.0000 O   0  0
   -9.0971    0.7409    0.0000 C   0  0
  -10.3988    1.4863    0.0000 C   0  0
  -11.6952    0.7318    0.0000 C   0  0
  -11.6900   -0.7682    0.0000 C   0  0
  -10.3884   -1.5137    0.0000 N   0  0
   -9.0920   -0.7592    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 19 10  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23364

> <plate>
PLATE 010

> <well>
H7

> <supplier_cmpd_name>
Nampt-IN-1

> <ctcr_id>
11856

> <supplier_cmpd_id>
T4376

> <smiles>
CC(C)(O)CS(=O)(=O)Nc1ccc2CN(CCc2c1)C(=O)COc3cccnc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{AMPTIN,Nampt-IN-1,NamptIN1,1698878-14-6,1698878146,LSN3154567,"Nampt-IN 1","NamptIN 1",CHEMBL3586462,SCHEMBL16634738,BCP25239,EX-A2743,EXA2743,LSN3154567(Nampt-IN-1),LSN3154567(NamptIN1),NSC789099,ZI
NC253387927,CS-5008,CS5008,NSC-789099,SB19031,HY-12971,HY12971,LY3154567,LY-3154567,CC(C)(O)CS(=O)(=O)Nc1ccc2CN(CCc2c1)C(=O)COc1,T4376}

> <pdid>
PD062437

> <targets>
{NAMPT,CSF-1R}

> <classes>
{Metabolism,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{92044379}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    4.3452   -0.0184    0.0000 O   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    4.8823   -2.5608    0.0000 N   0  0
    6.3509   -2.2515    0.0000 C   0  0  1  0  0  0
    7.3549   -3.3660    0.0000 C   0  0
    8.8220   -3.0539    0.0000 C   0  0
    9.2853   -1.6273    0.0000 C   0  0  2  0  0  0
   10.7540   -1.3180    0.0000 O   0  0
   11.7568   -2.4346    0.0000 C   0  0
   13.2254   -2.1254    0.0000 C   0  0
   14.2283   -3.2420    0.0000 C   0  0
   15.6969   -2.9327    0.0000 C   0  0
   16.6992   -4.0487    0.0000 C   0  0
    8.2815   -0.5127    0.0000 C   0  0
    6.8143   -0.8248    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11  4  1  0
 11 12  1  0
 12 13  2  3
 13  3  1  0
  2 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  1  0
 25 26  1  0
 26 15  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23365

> <plate>
PLATE 010

> <well>
H8

> <supplier_cmpd_name>
LTI-291

> <ctcr_id>
11857

> <supplier_cmpd_id>
T4280

> <smiles>
O=C(C1=C2N=C(C)C=C(C)N2N=C1)N[C@H]3CC[C@H](OCCCCC)CC3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TI29,LTI-291,LTI291,1919820-28-2,1919820282,"Gcase activator 1",SCHEMBL17739965,SCHEMBL19024862,"LTI 291; LTI291",BCP25413,EX-A2518,EXA2518,s1024,BS-15860,BS15860,HY-104038,HY104038,AK00779570,CS-002
6754,CS0026754,"5,7-Dimethyl-N-(4-pentoxycyclohexyl)pyrazolo(1,5-a)pyrimidine-3-carboxamide","5,7DimethylN(4pentoxycyclohexyl)pyrazolo(1,5a)pyrimidine3carboxamide",T4280}

> <pdid>
PD078504

> <targets>
{¦Â-glucosidase}

> <classes>
{Metabolism}

> <pubchem_cids>
{121327414}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 47 50  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0972    3.7453    0.0000 N   0  0
   -9.0948    5.2461    0.0000 C   0  0
   -7.7943    5.9952    0.0000 C   0  0
   -7.7896    7.4952    0.0000 C   0  0
   -6.4883    8.2413    0.0000 C   0  0
   -5.1915    7.4873    0.0000 C   0  0
   -5.1961    5.9873    0.0000 C   0  0
   -6.4974    5.2413    0.0000 C   0  0
   -3.8880    8.2311    0.0000 N   0  0
   -2.5916    7.4749    0.0000 C   0  0
   -1.2880    8.2187    0.0000 C   0  0
   -1.2808    9.7187    0.0000 O   0  0
    0.0084    7.4625    0.0000 O   0  0
    1.3112    8.2059    0.0000 C   0  0
   -3.8777    9.7319    0.0000 S   0  0
   -2.5740   10.4738    0.0000 O   0  0
   -3.8682   11.2319    0.0000 O   0  0
   -5.1718   10.4904    0.0000 C   0  0
  -10.3977    2.9962    0.0000 S   0  0
  -11.6979    2.2481    0.0000 O   0  0
  -11.6958    3.7479    0.0000 O   0  0
  -10.4002    1.4954    0.0000 C   0  0
  -11.7007    0.7463    0.0000 C   0  0
  -11.7053   -0.7538    0.0000 C   0  0
  -13.0067   -1.4998    0.0000 C   0  0
  -14.3034   -0.7459    0.0000 C   0  0
  -14.2988    0.7541    0.0000 C   0  0
  -12.9975    1.5002    0.0000 C   0  0
   -6.5025   -0.7576    0.0000 C   0  0
   -5.2048   -1.5099    0.0000 O   0  0
   -7.8033   -1.5062    0.0000 O   0  0
   -7.8064   -3.0062    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 16 34  1  0
 34 35  2  0
 34 36  2  0
 34 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 11 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23366

> <plate>
PLATE 010

> <well>
H9

> <supplier_cmpd_name>
PTP1B-IN-2

> <ctcr_id>
11858

> <supplier_cmpd_id>
T4256

> <smiles>
CC1=CC=C(C=C1)COC2=C(C=C(C=C2)N(CC3=CC=C(C=C3)N(CC(=O)OC)S(=O)(=O)C)S(=O)(=O)CC4=CC=CC=C4)C(=O)OC

> <pd_targets>
{PTPN11,PTPN2,PTPN1,PTPRF,PTPN6}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase","Receptor tyrosine-protein phosphatase"}

> <pathway_chembl>
{Enzymes,Receptors,Phosphatases,"Catalytic receptors","Protein tyrosine phosphatases non-receptor type (PTPN)","Receptor tyrosine phosphatase (RTP) family"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Neuronal System","Innate Immune System","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Protein-protein interactions at syn
apses","Toll-like Receptor Cascades","Interferon Signaling","Generic Transcription Pathway","Receptor-type tyrosine-protein phosphatases","Toll Like Receptor 4 (TLR4) Cascade","Interferon gamma signal
ing","Transcriptional Regulation by MECP2","Interferon alpha/beta signaling","MyD88-independent TLR4 cascade","Regulation of IFNG signaling","MECP2 regulates neuronal receptors and channels","Regulati
on of IFNA signaling","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TP1BIN,PTP1B-IN-2,PTP1BIN2,1919853-46-5,1919853465,CHEMBL3822604,BCP30133,EX-A3236,EXA3236,BDBM50184997,ZB0035,ZINC653874539,CS-6881,CS6881,BS-15757,BS15757,HY-100462,HY100462,AK00799791,"PTP1B-IN-2;
 MDK-3465; MDK 3465","PTP1BIN2; MDK3465; MDK 3465",T4256}

> <pdid>
PD086830

> <targets>
{PTP1B}

> <classes>
{Metabolism}

> <pubchem_cids>
{127050086}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    5.8390    2.3993    0.0000 O   0  0
    4.5650    3.1911    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.2051    3.7579    0.0000 C   0  0
    4.4475    4.6864    0.0000 N   0  0
    2.9890    5.0368    0.0000 C   0  0
    2.4151    6.4227    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  7  1  0
  3 14  1  0
  2 15  1  0
 15 16  1  0
 16 14  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23367

> <plate>
PLATE 010

> <well>
H10

> <supplier_cmpd_name>
PF-06840003

> <ctcr_id>
11859

> <supplier_cmpd_id>
T4307

> <smiles>
O=C(C(C1=CNC2=C1C=C(F)C=C2)C3)NC3=O

> <pd_targets>
{IDO1,CYP2C19,ABCG2}

> <pathway_gtopdb>
{Enzyme,Transporter,Oxidoreductase,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 2","ATP-binding cassette","Cytochrome P450 family 2C","ABCG subfamily","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Transporters,"1.13.11.- Dioxygenases","Cytochrome P450","ATP-binding cassette transporter family","CYP2 family: drug metabolising subset","ABCG subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Biological oxidations","Abacavir transport and metabolism","Tryptophan catabolism","Phase I - Functionalization of compounds","Abacavir transme
mbrane transport","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"indoleamine 2","3-dioxygenase inhibitor"}

> <synonyms>
{F0684000,PF-06840003,PF06840003,198474-05-4,198474054,"3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione","3(5Fluoro1Hindol3yl)pyrrolidine2,5dione","2,5-Pyrrolidinedione, 3-(5-fluoro-1H-indol-3-yl)-","
2,5Pyrrolidinedione, 3(5fluoro1Hindol3yl)",EOS200271,"3-(5-fluoro-indol-3-yl)-pyrrolidine-2,5-dione","3(5fluoroindol3yl)pyrrolidine2,5dione",AMY445,GTPL9565,SCHEMBL5463464,CHEMBL4086143,US,T4307}

> <pdid>
PD057955

> <targets>
{IDO1}

> <classes>
{Metabolism}

> <pubchem_cids>
{23063810}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 33 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2097    0.0000 C   0  0
   -2.6354    1.5569    0.0000 C   0  0
   -3.6651    2.6476    0.0000 S   0  0
   -2.9460    3.9639    0.0000 C   0  0
   -1.4718    3.6868    0.0000 C   0  0
    1.2993    2.2100    0.0000 C   0  0
    2.5804    1.4297    0.0000 C   0  0
    3.8966    2.1490    0.0000 C   0  0
    3.9319    3.6486    0.0000 C   0  0
    5.2488    4.3682    0.0000 N   0  0
    6.5312    3.5900    0.0000 C   0  0
    7.8464    4.3114    0.0000 C   0  0
    7.8792    5.8111    0.0000 O   0  0
    6.5969    6.5893    0.0000 C   0  0
    5.2817    5.8679    0.0000 C   0  0
    2.6508    4.4289    0.0000 C   0  0
    1.3345    3.7096    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 S   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6005   -2.9949    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    0.0128   -6.0039    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9  5  1  0
  4 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 13 20  1  0
 20 21  2  3
 21 10  1  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  3
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 27  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23368

> <plate>
PLATE 010

> <well>
H11

> <supplier_cmpd_name>
(R)-GNE-140

> <ctcr_id>
11860

> <supplier_cmpd_id>
T4295

> <smiles>
O=C1N[C@@](C2=CSC=C2)(C3=CC=C(N4CCOCC4)C=C3)CC(O)=C1SC5=CC=CC=C5Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R)GNE14,(R)-GNE-140,(R)GNE140,GNE-140,GNE140,2003234-63-5,2003234635,R-GNE-140,RGNE140,"2003234-63-5 (R-isomer)","2003234635 (Risomer)","inhibitor GNE-140","inhibitor GNE140",CHEMBL4065858,SCHEMBL199
72989,BDBM197160,EX-A1474,EXA1474,s6675,CS-7646,CS7646,HY-100742A,HY100742A,"GNE-140 (6)","GNE140 (6)",BS-15887,BS15887,AK00798569,J3.623.769D,Q27460797,T4295}

> <pdid>
PD087025

> <targets>
{LDH}

> <classes>
{Metabolism}

> <pubchem_cids>
{121225870}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.5010   -3.7399    0.0000 C   0  0
    7.7998   -2.9895    0.0000 C   0  0
    7.8001   -4.4895    0.0000 C   0  0
    9.0989   -3.7395    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   14.2975   -3.7341    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
   10.4004   -2.9842    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  2  0
 27 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23369

> <plate>
PLATE 011

> <well>
A2

> <supplier_cmpd_name>
SR-18292

> <ctcr_id>
11861

> <supplier_cmpd_id>
T4353

> <smiles>
CC(C)(C)N(Cc1ccc(C)cc1)CC(O)COc3cccc2nccc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R1829,SR-18292,SR18292,2095432-55-4,2095432554,"SR 18292",1-((1H-indol-4-yl)oxy)-3-(tert-butyl(4-methylbenzyl)amino)propan-2-ol,1((1Hindol4yl)oxy)3(tertbutyl(4methylbenzyl)amino)propan2ol,SCHEMBL2051
0353,BCP29112,EX-A3384,EXA3384,s8528,CCG-268246,CCG268246,AK686239,BS-16567,BS16567,HY-101491,HY101491,"SR 18292;",SR-18292;,SR18292;,CS-0021545,CS0021545,T4353}

> <pdid>
PD060414

> <targets>
{PGC-1¦Á,Autophagy,PGC-1±}

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

> <pubchem_cids>
{129896798}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0869    6.1125    0.0000 C   0  0
   -0.5527    7.5384    0.0000 C   0  0
   -2.0527    7.5360    0.0000 C   0  0
   -2.5140    6.1087    0.0000 S   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -4.0380    5.2310    0.0000 C   0  0
   -5.5058    5.5405    0.0000 C   0  0
   -6.2537    4.2403    0.0000 C   0  0
   -5.2482    3.1272    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 13 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23370

> <plate>
PLATE 011

> <well>
A3

> <supplier_cmpd_name>
Ac-CoA Synthase Inhibitor1

> <ctcr_id>
11862

> <supplier_cmpd_id>
T4380

> <smiles>
COCCNC(=O)Nc2cc3nc(c1cccs1)c(nc3cc2)c4cccs4

> <pd_targets>
{KDM4E,ALD,LMNA,ALDH1A1,MAPT,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other nuclear protein","Other cytosolic protein",Eraser,Protease,Oxidoreductase,Reader,Transferase,"Lysine demethylase","Cysteine protease",Bromodomain,"Jumonji domain-
containing","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Neuronal System",Mitotic,"Biological oxidations","Transmission across Chemical Synapses","M Phase","Phase I - Functionalization of compounds","Neurotransmitter receptors and 
postsynaptic signal transmission","Mitotic Metaphase and Anaphase","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Post NMDA receptor activation events",
"Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CCOA SYNTHASE INHIBITOR",508186-14-9,508186149,"1-(2,3-Di(thiophen-2-yl)quinoxalin-6-yl)-3-(2-methoxyethyl)urea","1(2,3Di(thiophen2yl)quinoxalin6yl)3(2methoxyethyl)urea","Ac-CoA Synthase Inhibitor1"
,"AcCoA Synthase Inhibitor1","ACSS2 inhibitor","Ac-COA Synthase Inhibitor","AcCOA Synthase Inhibitor","1-(2,3-dithiophen-2-ylquinoxalin-6-yl)-3-(2-methoxyethyl)urea","1(2,3dithiophen2ylquinoxalin6yl)3
(2methoxyethyl)urea","Ac-CoA S","AcCoA S",T4380}

> <pdid>
PD063710

> <targets>
{ACSS2,RSV}

> <classes>
{Metabolism,Chromatin/Epigenetic,Anti-infection}

> <pubchem_cids>
{2300455}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 17  0  0  0  0            999 V2000
   11.4855   -3.3822    0.0000 H   0  3
    8.9855   -3.3822    0.0000 Cl  0  5
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23371

> <plate>
PLATE 011

> <well>
A4

> <supplier_cmpd_name>
Proguanil hydrochloride

> <ctcr_id>
4518

> <supplier_cmpd_id>
T4382

> <smiles>
[H+].[Cl-].CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Proguanil hydrochloride","Chloroguanide hydrochloride",Paludrine,637-32-1,637321,Diguanyl,"Chlorguanide hydrochloride","1-(p-Chlorophenyl)-5-isopropylbiguanide hydrochloride","1(pChlorophenyl)5isopr
opylbiguanide hydrochloride",UNII-R71Y86M0WT,UNIIR71Y86M0WT,Chloroquanil,Bigumal,"Tirian hydrochlori",1504211,Prestw-999,"CHLOROGUANIDE HYDROCHLORIDE"}

> <pdid>

> <targets>
{}

> <classes>
{antimalarial}

> <pubchem_cids>
{9570076,66685262,5359484,12498}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 S   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8056    3.8680    0.0000 N   0  0
    3.3371    5.2921    0.0000 C   0  0
    1.8371    5.2869    0.0000 C   0  0
    1.0826    6.5833    0.0000 C   0  0
    1.8281    7.8849    0.0000 C   0  0
    3.3281    7.8902    0.0000 C   0  0
    4.0826    6.5937    0.0000 C   0  0
    1.3786    3.8595    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3115   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
  7 12  1  0
 12  4  1  0
  2 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  1  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 17 25  1  0
 25 26  2  3
 26  1  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23372

> <plate>
PLATE 011

> <well>
A5

> <supplier_cmpd_name>
VAS2870

> <ctcr_id>
11863

> <supplier_cmpd_id>
T4359

> <smiles>
C12=C(SC3=NC4=C(C=CC=C4)O3)N=CN=C1N(CC5=CC=CC=C5)N=N2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VAS2870,722456-31-7,722456317,"VAS 2870",VAS-2870,"2-(3-benzyltriazolo(4,5-d)pyrimidin-7-yl)sulfanyl-1,3-benzoxazole","2(3benzyltriazolo(4,5d)pyrimidin7yl)sulfanyl1,3benzoxazole","7-(2-Benzoxazolylth
io)-3-(phenylmethyl)-3H-1,2,3-triazolo(4,5-d)pyrimidine","7(2Benzoxazolylthio)3(phenylmethyl)3H1,2,3triazolo(4,5d)pyrimidine",SCHEMBL2027831,CHEMBL4210329,HMS3872I13,BCP29113,EX-A3816,EXA3816,ZINC,T43
59}

> <pdid>
PD040110

> <targets>
{NADPH oxidase (NOX),NADPH Oxidase}

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

> <pubchem_cids>
{4058452}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.7248   -1.2135    0.0000 B   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7891   -1.5185    0.0000 C   0  0
   -9.0855   -2.2730    0.0000 N   0  0
    3.1882   -2.6401    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  2  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 14 17  1  0
 17 18  3  0
  1 19  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23373

> <plate>
PLATE 011

> <well>
A6

> <supplier_cmpd_name>
Crisaborole

> <ctcr_id>
11284

> <supplier_cmpd_id>
T4285

> <smiles>
B1(C2=C(CO1)C=C(C=C2)OC3=CC=C(C=C3)C#N)O

> <pd_targets>
{PDE4B,PDE4C,PDE4A,PDE4D,PDE7A,PDE1A,PDE3A,PDE3B}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 7","Phosphodiesterase 1","Phosphodiesterase 3","Phosphodiesterase 4B","Phosphodiesterase 4C","Phosphodiesterase 4A","Phosphodiesteras
e 4D","Phosphodiesterase 7A","Phosphodiesterase 1A","Phosphodiesterase 3A"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Intracellular signaling by second messengers","GPCR downstream signalling","DAG and IP3 signaling","G alpha (i) signalling events","G alpha (s) signalling e
vents","CaM pathway","Opioid Signalling","Calmodulin induced events","DARPP-32 events","Cam-PDE 1 activation"}

> <broad_targets>
{PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Crisaborole,906673-24-3,906673243,AN-2728,AN2728,"4-((1-Hydroxy-1,3-dihydrobenzo(c)(1,2)oxaborol-5-yl)oxy)benzonitrile","4((1Hydroxy1,3dihydrobenzo(c)(1,2)oxaborol5yl)oxy)benzonitrile",Eucrisa,"AN 27
28","5-(4-cyanophenoxy)-2,3-dihydro-1-hydroxy-2,1-benzoxaborole","5(4cyanophenoxy)2,3dihydro1hydroxy2,1benzoxaborole",UNII-Q2R47HGR7P,UNIIQ2R47HGR7P,"Crisaborole topical ointment 2",Q2R47,T4285}

> <pdid>
PD012854

> <targets>
{PDE4}

> <classes>
{Metabolism}

> <pubchem_cids>
{44591583}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -0.3481   -3.9219    0.0000 F   0  0
    1.1277   -3.6538    0.0000 C   0  0
    2.0982   -4.7975    0.0000 C   0  0
    3.5740   -4.5289    0.0000 C   0  0
    4.0792   -3.1166    0.0000 C   0  0
    3.1087   -1.9728    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -3.1750   -1.0317    0.0000 N   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    4.5450   -5.6733    0.0000 C   0  0
    5.5155   -6.8170    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  8  1  0
 15 11  1  0
  4 16  1  0
 16 17  3  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23374

> <plate>
PLATE 011

> <well>
A7

> <supplier_cmpd_name>
Osilodrostat

> <ctcr_id>
11864

> <supplier_cmpd_id>
T4277

> <smiles>
Fc1cc(ccc1[C@H]1CCc2cncn12)C#N

> <pd_targets>
{CYP19A1,CYP11B2,CYP11B1,CYP17A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 11","Cytochrome P450 family 17","Cytochrome P450 family 19A","Cytochrome P450 family 11B","Cytochrome P450 family 17A","Cy
tochrome P450 19A1","Cytochrome P450 11B2","Cytochrome P450 11B1","Cytochrome P450 17A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Metabolism of steroids","Cytochrome P450 - arranged by substrate type","Metabolism of steroid hor
mones","Endogenous sterols","Androgen biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{osilodrostat,LCI699,928134-65-0,928134650,LCI-699,Isturisa,"Osilodrostat free base",UNII-5YL4IQ1078,UNII5YL4IQ1078,CHEMBL3099695,5YL4IQ1078,"(R)-4-(6,7-Dihydro-5H-pyrrolo(1,2-c)imidazol-5-yl)-3-fluor
obenzonitrile","(R)4(6,7Dihydro5Hpyrrolo(1,2c)imidazol5yl)3fluorobenzonitrile","928134-65-0 (free base)","928134650 (free base)",1304733-26-3,1304733263,Osilodrostat,T4277}

> <pdid>
PD046274

> <targets>
{11¦Â-hydroxylase,aldosterone synthase,Mineralocorticoid Receptor}

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

> <pubchem_cids>
{44139752}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 S   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -1.2973   -2.2519    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8902   -5.2570    0.0000 C   0  0
   -5.1877   -6.0097    0.0000 C   0  0
   -6.4883   -5.2624    0.0000 C   0  0
   -6.4914   -3.7624    0.0000 C   0  0
   -5.1939   -3.0097    0.0000 C   0  0
   -7.7865   -6.0155    0.0000 S   0  0
   -7.7844   -7.5155    0.0000 O   0  0
   -9.0868   -5.2677    0.0000 O   0  0
   -9.0843   -6.7675    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6923    4.0811    0.0000 Cl  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  2  3
 23  3  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23375

> <plate>
PLATE 011

> <well>
A8

> <supplier_cmpd_name>
Indisulam

> <ctcr_id>
11865

> <supplier_cmpd_id>
T4321

> <smiles>
C1=CC2=C(C(=C1)NS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N)NC=C2Cl

> <pd_targets>
{CA3,CA2,NCE103,CA12,CA1,CA4,CA9,CA5B,CYNT,MTCA1,MTCA2,CA7,CA6,CA5A,CA15,CA14,1272966}

> <pathway_gtopdb>
{Enzyme,Lyase}

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

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

> <broad_targets>
{CA1,CA12,CA14,CA2,CA6,CA7,CA9}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{Indisulam,165668-41-7,165668417,E7070,E-7070,"N-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide","N(3chloro1Hindol7yl)benzene1,4disulfonamide","N-(3-Chloro-1H-indol-7-yl)-1,4-benzenedisulfonamide",
"N(3Chloro1Hindol7yl)1,4benzenedisulfonamide",UNII-WJ98J3NM90,UNIIWJ98J3NM90,CHEMBL77517,"N1-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide","N1(3chloro1Hindol7yl)benzene1,4disulfonamide",WJ98J3NM9
0,4-N-(3-,4N(3,T4321}

> <pdid>
PD003513

> <targets>
{carbonic anhydrase,CDK,Carbonic Anhydrase}

> <classes>
{Metabolism,Cell Cycle/Checkpoint,Metabolic Enzyme/Protease}

> <pubchem_cids>
{216468}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 29 30  0  0  1  0            999 V2000
   -0.0100   -5.9957    0.0000 C   0  0
    1.2917   -5.2503    0.0000 C   0  0
    1.2965   -3.7503    0.0000 C   0  0
    2.5893   -6.0044    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0  2  0  0  0
    5.1901   -6.0113    0.0000 C   0  0  2  0  0  0
    6.4902   -5.2631    0.0000 O   0  0
    5.1884   -7.5121    0.0000 C   0  0
    3.8883   -8.2602    0.0000 O   0  0
    6.4868   -8.2648    0.0000 N   0  0
    6.4851   -9.7648    0.0000 O   0  0
    3.8934   -3.7577    0.0000 C   0  0
    5.1935   -3.0096    0.0000 O   0  0
    2.5949   -3.0050    0.0000 N   0  0
    2.5966   -1.5042    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9037    0.7418    0.0000 O   0  0
    5.1966   -1.5123    0.0000 O   0  0
    6.4990   -0.7665    0.0000 C   0  0
    7.8495   -1.3894    0.0000 C   0  0
    8.8548   -0.2761    0.0000 C   0  0
    8.1066    1.0240    0.0000 C   0  0
    6.6390    0.7142    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23376

> <plate>
PLATE 011

> <well>
A9

> <supplier_cmpd_name>
Tosedostat

> <ctcr_id>
7149

> <supplier_cmpd_id>
T6301

> <smiles>
CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)OC1CCCC1)c2ccccc2

> <pd_targets>
{MMP9,ANPEP,NPEPPS,MMP2,AOPEP,DNPEP,ENPEP,ERAP1,ERAP2,LAP3,LNPEP,LVRN,METAP1,METAP1D,METAP2,NPEPL1,RNPEP,RNPEPL1,XPNPEP1,XPNPEP2,XPNPEP3}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease MAE clan","Metallo protease M10A subfamily","Metallo protease M1 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M10: Matrix metallopeptidase","M1: Aminopeptidase N"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Nervous system development","Innate Immune System","Adaptive Immune System","Axon guidance","Neutrophil degranulation","Class I MHC mediated antigen processin
g & presentation","EPH-Ephrin signaling","Antigen processing: Ubiquitination & Proteasome degradation","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{ANPEP,LAP3,NPEPPS}

> <broad_moa>
{"peptidase inhibitor"}

> <synonyms>
{Tosedostat,238750-77-1,238750771,"CHR 2797",CHR-2797,CHR2797,"Tosedostat (CHR2797)",UNII-KZK563J2UW,UNIIKZK563J2UW,KZK563J2UW,"Tosedostat (USAN:INN)",BB-76163,BB76163,"Tosedostat (USAN/INN)","CHR-279
7; Tosedostat","CHR2797; Tosedostat","CHR2797 - Tosedostat","CHR2797  Tosedostat",CHR-2797(Tosedostat)/,CHR2797(Tosedostat)/,MLS006011104,CHEMBL2103,T6301,3595,S1522,tosedostat}

> <pdid>
PD003619

> <targets>
{Aminopeptidase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{15547703}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0935    6.1101    0.0000 S   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -2.0570    7.5366    0.0000 N   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -3.9443    5.6380    0.0000 C   0  0
    0.3251    8.7508    0.0000 C   0  0
    1.8194    8.7060    0.0000 C   0  0
    2.6073    9.9824    0.0000 C   0  0
    1.8958   11.3029    0.0000 C   0  0
    0.3964   11.3470    0.0000 C   0  0
   -0.3151   12.6675    0.0000 F   0  0
   -0.3914   10.0705    0.0000 C   0  0
    2.6841   12.5801    0.0000 C   0  0
    4.1834   12.5369    0.0000 F   0  0
    1.9721   13.9003    0.0000 F   0  0
    3.4713   13.8569    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6071   -5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23377

> <plate>
PLATE 011

> <well>
A10

> <supplier_cmpd_name>
GW0742

> <ctcr_id>
402

> <supplier_cmpd_id>
T6524

> <smiles>
Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)ccc1OCC(O)=O

> <pd_targets>
{KMT2A,MEN1,PPARD,PPARG,PPARA,HSD17B10,ALDH1A1,CYP3A4,RORC,ALOX15,REP,MAPT,HPGD}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein",Reader,"Nuclear receptor",Oxidoreductase,"Cytochrome P450",Transferase,Protease,Bromodomain,"Nuclear hormone receptor su
bfamily 1","Cytochrome P450 family 3","Cysteine protease","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C
A clan","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 3A4","N
uclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","Anti-infective targets","1C. Peroxisome proliferator-activated receptors","CYP3 family",
"1F. Retinoic acid-related orphans",Lipoxygenases,"Viral protein targets","Prostaglandin synthases","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Neuronal System","The citric acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Metabolism of lipids","Metab
olism of amino acids and derivatives","Biological oxidations","Infectious disease","Transmission across Chemical Synapses","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Path
way","Metabolism of steroids","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Neuro
transmitter receptors and postsynaptic signal transmission","Pyruvate metabolism","Transcriptional Regulation by MECP2","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Ethanol oxidation","B
iosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","SARS-CoV-2 Infection","Activation of NMDA receptors and postsynaptic events","Regulation of p
yruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migra
tion","Biosynthesis of DPAn-3 SPMs","SARS-CoV-2 Genome Replication and Transcription","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of maresin-like SPMs","B
iosynthesis of DPAn-3-derived protectins and resolvins","Replication of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{PPARD}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{GW0742,317318-84-6,317318846,"GW 0742",GW-0742,GW0742X,GW610742,GW-0742X,CHEMBL38508,CHEBI:79991,SR-05000000447,SR05000000447,3tkm,"GW 0742X","GWdelta 0742","GW 610742",GW-610742,DSSTox_CID_20760,DSS
ToxCID20760,DSSTox-CID-20760,"DSSTox CID 20760",DSSTox_RID_79591,DSSToxRID79591,DSSTox-RID-79591,"DSSTox RID 79591",DSSTox_GSID_40760,DSSToxGSID40760,DSSTox-GSID-40760,"DSSTox GSID 40760",MLS006011159
,GTPL2686,SCHEMBL2064674,DTXSI,T6524,S8020}

> <pdid>
PD010263

> <targets>
{PPAR}

> <classes>
{Metabolism}

> <pubchem_cids>
{9934458}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 F   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 N   0  0
    5.1887   -6.0105    0.0000 O   0  0
    8.9943    1.1165    0.0000 C   0  0
    8.9943   -0.3835    0.0000 S   0  0
    8.9943   -1.8835    0.0000 O   0  0
    7.6950   -1.1331    0.0000 O   0  0
   10.2936   -1.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
  8 18  1  0
 18 19  2  0
 19  5  1  0
  2 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23378

> <plate>
PLATE 011

> <well>
A11

> <supplier_cmpd_name>
Safinamide mesylate

> <ctcr_id>
4974

> <supplier_cmpd_id>
T6651

> <smiles>
CC(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O.C[S](O)(=O)=O

> <pd_targets>
{MAOB,SIGMAR1,SCN9A,MAOA,SCN1A,SCN2A,SCN3A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Oxidoreductase,"Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Catecholamine turnover","Sigma receptors","Voltage-gated ion channels","Voltage-gated sodium channels"}

> <pathway_reactome>
{Metabolism,Disease,"Developmental Biology","Biological oxidations","Infectious disease","Nervous system development","Phase I - Functionalization of compounds","SARS-CoV Infections","Axon guidance","
Amine Oxidase reactions","Potential therapeutics for SARS","L1CAM interactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Interaction between L1 and Ankyrins"}

> <broad_targets>
{MAOB}

> <broad_moa>
{"dopamine reuptake inhibitor","glutamate inhibitor","monoamine oxidase inhibitor"}

> <synonyms>
{"Fce 28073","(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)-amino)propanamide methanesulfonate","(S)2((4((3Fluorobenzyl)oxy)benzyl)amino)propanamide methanesulfonate",174756-44-6,174756446,SCHEMBL1665721,HMS
3654L12,FT-0697967,FT0697967,T6651,S1472,"Safinamide mesylate","Safinamide Mesylate"}

> <pdid>
PD008138

> <targets>
{MAO}

> <classes>
{Metabolism}

> <pubchem_cids>
{21935083}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 59 64  0  0  1  0            999 V2000
   14.2105    0.3633    0.0000 N   0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 C   0  0  1  0  0  0
    3.8939   -0.7546    0.0000 O   0  0
    5.1904   -1.5090    0.0000 C   0  0  1  0  0  0
    6.4920   -0.7635    0.0000 C   0  0  1  0  0  0
    7.7884   -1.5180    0.0000 O   0  0
    6.4971    0.7365    0.0000 C   0  0  2  0  0  0
    7.7988    1.4820    0.0000 O   0  0
    5.2007    1.4910    0.0000 C   0  0  1  0  0  0
    5.2090    2.9918    0.0000 O   0  0
    6.5124    3.7358    0.0000 C   0  0  2  0  0  0
    7.8063    2.9768    0.0000 O   0  0
    9.1106    3.7178    0.0000 C   0  0  1  0  0  0
    9.1210    5.2177    0.0000 C   0  0  1  0  0  0
   10.4252    5.9587    0.0000 O   0  0
    7.8272    5.9767    0.0000 C   0  0  2  0  0  0
    7.8376    7.4767    0.0000 O   0  0
    6.5229    5.2358    0.0000 C   0  0  1  0  0  0
    5.2292    5.9948    0.0000 O   0  0
   10.4066    2.9610    0.0000 C   0  0
   10.3988    1.4611    0.0000 O   0  0
   11.7098    3.7039    0.0000 O   0  0
    5.1883   -3.0099    0.0000 C   0  0
    3.8880   -3.7576    0.0000 O   0  0
    6.4858   -3.7625    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  3  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  6
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  1  6
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 36  1  0
 43 44  1  6
 45 44  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  6
 48 50  1  0
 50 51  1  1
 50 52  1  0
 52 45  1  0
 52 53  1  6
 47 54  1  1
 54 55  1  0
 54 56  2  0
 38 57  1  1
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23379

> <plate>
PLATE 011

> <well>
B2

> <supplier_cmpd_name>
Ammonium Glycyrrhizinate

> <ctcr_id>
7428

> <supplier_cmpd_id>
T6384

> <smiles>
N.CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O

> <pd_targets>
{ABCC2,HMGB1,HSD11B1,HSD11B2,SLCO1B3,SLCO1B1,SLCO1B2,TNF,CASP3,LPL}

> <pathway_gtopdb>
{Transporter,"Unclassified protein",Enzyme,"Secreted protein","Primary active transporter",Protease,Oxidoreductase,"Electrochemical transporter",Hydrolase,"ATP-binding cassette","Cysteine protease","S
LC superfamily of solute carriers","ABCC subfamily","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease CD clan","Cysteine protease C1A family
","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Peptidases and proteinases","ABCC subfamily","SLCO family of organic ani
on transporting polypeptides","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Programmed Cell Death","Disorders of transmembrane transporters","Innate Immune System","Metabolism of lipids","Cytokine Signaling in Immune system",Apoptosis,"Met
abolism of vitamins and cofactors","ABC transporter disorders","Toll-like Receptor Cascades","Metabolism of steroids","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Metabolism of fat-s
oluble vitamins","Defective ABCC2 causes DJS","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Interleukin-10 signaling","Apoptotic factor-m
ediated response","Retinoid metabolism and transport","MyD88 cascade initiated on plasma membrane","Glucocorticoid biosynthesis","Recycling of bile acids and salts","Cytochrome c-mediated apoptotic re
sponse","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{HSD11B1,HSD11B2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{C42H62O16.NH3,"Ammonium glycyrrhizate","AMMONIUM GLYCYRRHIZINATE","Glycyrrhizic acid ammonium salt","Monoammonium glycyrrhizinate","Monoammonium glycyrrhizate",53956-04-0,53956040,"Glycyrrhizic acid,
 monoammonium salt","Ammoniated glycyrrhizin",UNII-3VRD35U26,UNII3VRD35U26,S2376,"Ammonium Glycyrrhizinate"}

> <pdid>
PD000479

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{71774887,62074,44630310}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
  -10.3988    1.4774    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3875   -1.5257    0.0000 O   0  0
  -10.3802   -3.0265    0.0000 C   0  0
   -9.0773   -3.7697    0.0000 C   0  0
   -9.0850   -2.2700    0.0000 C   0  0
  -11.6758   -3.7841    0.0000 C   0  0
  -11.6685   -5.2841    0.0000 O   0  0
  -12.9787   -3.0409    0.0000 O   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -7.7851   -3.0136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 27 13  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23380

> <plate>
PLATE 011

> <well>
B3

> <supplier_cmpd_name>
Elafibranor

> <ctcr_id>
11866

> <supplier_cmpd_id>
T4408

> <smiles>
CSc1ccc(cc1)C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2

> <pd_targets>
{PPARG,PPARD,PPARA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormon
e receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Generic Transcription Pathway",
"Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Transcriptional Regulation by MECP2","Pyruvate metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","MECP2 
regulates transcription factors","Regulation of pyruvate dehydrogenase (PDH) complex","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{PPARA,PPARD,PPARG}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{Elafibranor,923978-27-2,923978272,GFT505,GFT-505,Elafibranor(GFT505),824932-88-9,824932889,UNII-2J3H5C81A5,UNII2J3H5C81A5,"Elafibranor (USAN)",2J3H5C81A5,"Elafibranor (INN)","GFT 505",GFT-505;Elafibr
anor,GFT505;Elafibranor,SCHEMBL815512,CHEMBL3707395,SCHEMBL16552997,GTPL11135,EX-A757,EXA757,BCP19067,BDB,T4408}

> <pdid>
PD052543

> <targets>
{PPAR-¦Á,PPAR-¦Ä}

> <classes>
{Metabolism}

> <pubchem_cids>
{9864881}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.4444    3.2595    0.0000 N   0  0
   -8.7433    2.5093    0.0000 N   0  0
   -8.4312    1.0421    0.0000 N   0  0
   -6.9394    0.8856    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  7 15  1  0
 15  4  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23381

> <plate>
PLATE 011

> <well>
B4

> <supplier_cmpd_name>
LM10

> <ctcr_id>
11867

> <supplier_cmpd_id>
T4410

> <smiles>
Fc2cc3ncc(/C=C/c1nnnn1)c3cc2

> <pd_targets>
{TDO2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1316695-35-8,1316695358,LM10,(E)-3-(2-(1H-TETRAZOL-5-YL)VINYL)-6-FLUORO-1H-INDOLE,(E)3(2(1HTETRAZOL5YL)VINYL)6FLUORO1HINDOLE,CHEMBL1812545,LM-10,"6-fluoro-3-((E)-2-(1H-1,2,3,4-tetrazol-5-yl)ethenyl)-
1H-indole","6fluoro3((E)2(1H1,2,3,4tetrazol5yl)ethenyl)1Hindole",6-Fluoro-3-((1E)-2-(2H-tetrazol-5-yl)ethenyl)-1H-indole,6Fluoro3((1E)2(2Htetrazol5yl)ethenyl)1Hindole,1H-Indole,1HIndole,6-fluoro-3-((1
E)-2-(2H-tet,6fluoro3((1E)2(2Htet,T4410}

> <pdid>
PD049085

> <targets>
{TDO}

> <classes>
{Metabolism}

> <pubchem_cids>
{135743630}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.2534    2.1858    0.0000 Cl  0  0
   -4.8211    4.6570    0.0000 C   0  0
   -6.3142    4.8094    0.0000 C   0  0
   -6.9296    6.1782    0.0000 C   0  0
   -8.3884    6.4678    0.0000 N   0  0
   -8.5476    7.9593    0.0000 N   0  0
   -7.1783    8.5716    0.0000 C   0  0
   -6.1728    7.4585    0.0000 O   0  0
   -6.8686   10.0401    0.0000 C   0  0
   -7.9036   11.1189    0.0000 C   0  0
   -7.4845   12.5592    0.0000 C   0  0
   -6.0277   12.9164    0.0000 C   0  0
   -4.9899   11.8334    0.0000 C   0  0
   -5.4090   10.3931    0.0000 C   0  0
   -5.6084   14.3575    0.0000 C   0  0
   -5.1893   15.7977    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 14 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  3  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23382

> <plate>
PLATE 011

> <well>
B5

> <supplier_cmpd_name>
G007-LK

> <ctcr_id>
11868

> <supplier_cmpd_id>
T6842

> <smiles>
CS(=O)(=O)c1cnc(cc1)c1nnc(n1c1ccccc1Cl)/C=C/c1nnc(o1)c1ccc(cc1)C#N

> <pd_targets>
{TNKS2,TNKS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

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

> <broad_targets>
{TNKS,TNKS2}

> <broad_moa>
{"tankyrase inhibitor"}

> <synonyms>
{007L,G007-LK,G007LK,1380672-07-0,1380672070,CHEMBL2325503,4hyf,C25H16ClN7O3S,SCHEMBL9904844,SCHEMBL9904845,AOB4444,EX-A656,EXA656,"G007 LK;G007LK",G-007-LK,3686AH,BDBM50427989,s7239,ZINC95582938,CCG-
269912,CCG269912,NCGC00390587-01,NCGC0039058701,AC-33045,AC33045,AS-75199,AS75199,B5830,A1-02247,A102247,J-690154,J690154,Q27451850,1AK,T6842}

> <pdid>
PD012851

> <targets>
{TNKS1,TNKS2}

> <classes>
{Metabolism}

> <pubchem_cids>
{67960134}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0976    3.7432    0.0000 O   0  0
  -10.3966    2.9931    0.0000 C   0  0
  -10.3965    1.4931    0.0000 C   0  0
   -9.0975    0.7431    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 18  1  0
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23383

> <plate>
PLATE 011

> <well>
B6

> <supplier_cmpd_name>
CeMMEC13

> <ctcr_id>
11869

> <supplier_cmpd_id>
T6801

> <smiles>
Cn1c2ccccc2c(cc1=O)C(=O)Nc1cc2c(cc1)OCCO2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CeMMEC13,1790895-25-8,1790895258,SCHEMBL20942221,BCP25037,EX-A1816,EXA1816,s8329,ZINC74715142,AKOS027600530,"CeMMEC13, >=98 (HPLC)",CCG-267868,CCG267868,AK685839,BS-15617,BS15617,HY-101088,HY101088,C
S-0020799,CS0020799,A16355,"N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxoquinoline-4-carboxamide","N(2,3dihydro1,4benzodioxin6yl)1methyl2oxoquinoline4carboxamide",T6801}

> <pdid>
PD044140

> <targets>
{TAF1}

> <classes>
{Metabolism}

> <pubchem_cids>
{110694558}

$$$$
TargetMol_L5200_Metabolic disease compound library
  SciTegic11012413012D

 15 15  0  0  0  0            999 V2000
    4.9133   -2.7175    0.0000 K   0  3
    1.2443   -5.8182    0.0000 O   0  5
   -0.2234   -5.5086    0.0000 S   0  0
   -1.2250   -6.6252    0.0000 O   0  0
    0.2425   -6.9344    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5200_Metabolic disease compound library

> <id>
23384

> <plate>
PLATE 011

> <well>
B7

> <supplier_cmpd_name>
Indoxyl sulfate potassium salt

> <ctcr_id>
11870

> <supplier_cmpd_id>
T4938

> <smiles>
[K+].[O-]S(=O)(=O)Oc1c[nH]c2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"potassium 1H-indol-3-yl sulfate","potassium 1Hindol3yl sulfate",2642-37-7,2642377,"Indican (urinary)","3-Indoxyl sulfate potassium salt","3Indoxyl sulfate potassium salt","Indoxyl sulfate potassium 
salt","Potassium indoxyl sulfate",UNII-567HMW942W,UNII567HMW942W,"Urinary indican","potassium;1H-indol-3-yl sul","potassium;1Hindol3yl sul",T4938}

> <pdid>

> <targets>
{AhR}

> <classes>
{Metabolism}

> <pubchem_cids>
{5177095}

$$$$
