TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 27  0  0  0  0            999 V2000
    1.2916   -5.2495    0.0000 C   0  0
    1.2948   -3.7495    0.0000 N   0  0
   -0.0028   -2.9971    0.0000 C   0  0
    2.5957   -3.0011    0.0000 C   0  0
    2.5990   -1.5003    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    3.8990   -0.7504    0.0000 C   0  0
    3.9010    0.7496    0.0000 O   0  0
    3.8617   -2.2295    0.0000 C   0  0
    5.1601   -2.9806    0.0000 C   0  0
    6.4597   -2.2317    0.0000 C   0  0
    6.4610   -0.7317    0.0000 C   0  0
    5.1626    0.0194    0.0000 C   0  0
   10.2610    0.0000    0.0000 O   0  0
   10.2610   -1.5000    0.0000 C   0  0
    8.9617   -2.2496    0.0000 O   0  0
   11.5610   -2.2500    0.0000 C   0  0
   12.8610   -1.5000    0.0000 C   0  0
   14.1609   -2.2500    0.0000 C   0  0
   14.1609   -3.7500    0.0000 O   0  0
   15.4602   -1.5004    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
  9 11  1  0
 11 12  2  0
 12  6  1  0
  5 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
 19 13  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
 25 27  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14338

> <plate>
PLATE 001

> <well>
A2

> <supplier_cmpd_name>
Desvenlafaxine succinate hydrate

> <ctcr_id>
250

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CC(c1ccc(O)cc1)C2(O)CCCCC2.OC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Desvenlafaxine Succinate","WY 45233 succinate",448904-47-0,448904470,"Desvenlafaxine succinate anhydrous","O-Desmethylvenlafaxine succinate","ODesmethylvenlafaxine succinate",C16H25NO2.C4H6O4,"4-(2-
(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenol succinate","4(2(dimethylamino)1(1hydroxycyclohexyl)ethyl)phenol succinate","Ventab DX",T6188,S4112,"Desvenlafaxine succinate hydrate"}

> <pdid>

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{9800068}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  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 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 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
   -1.2991    3.7500    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   -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  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
 11 17  1  0
 17 18  1  0
 18  8  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14339

> <plate>
PLATE 001

> <well>
A3

> <supplier_cmpd_name>
8-OH-Dpat

> <ctcr_id>
12052

> <supplier_cmpd_id>
.

> <smiles>
CCCN(CCC)C2Cc1c(cccc1O)CC2

> <pd_targets>
{DRD2,DRD3,DRD4,HTR2B,HTR5A,HTR7,HTR1A,ADRA1A,ADRA1D,HTR1B,HTR1D,HTR1F,ADRA2A,ADRA1B,ADORA3,HTR2A,HTR2C,HTR5B,HTR4,HTR1E,ADRA2B,ADRA2C,SIGMAR1,HTR6,OPRM1,FFP,HTR3A,HTR3B,BLM,DRD1,DRD5,ADRB2,TSHR,CYP2D
6,CYP1A2,LEF,CHRM1,LMNA,PMP22,ALDH1A1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor",Enzyme,"Ion channel",Transferase,"Ligand-gated ion channel
","Peptide receptor (family A GPCR)","5HT3 receptor","Nucleotide-like receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Serotonin receptor","Adrenergic receptor","Adenosine receptor"
,"Opioid receptor","Other nuclear protein","Unclassified protein","Cytochrome P450",Protease,Oxidoreductase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Metallo protease","Glycohormone recep
tor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Metallo protease MAE clan","Cytochrome P450 2D6","Cytochrome P450 1A1","Metallo protease M34 family","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors","Other protein targets","Ion channels","Sigma receptors","Ligand-gated ion channels","5-Hydroxytryptamine receptors",Adrenoceptors,"Adenos
ine receptors","Opioid receptors","5-HT<sub>3</sub> receptors",Enzymes,"Cytochrome P450","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","Acetylcholine receptors
 (muscarinic)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Dopamine receptors",Disease,"DNA Repair","Infectious disease",
"DNA Double-Strand Break Repair","Leishmania infection","SARS-CoV Infections","GPCR downstream signalling","Homology Directed Repair","Leishmania parasite growth and survival","Potential therapeutics 
for SARS","G alpha (i) signalling events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide
-like (purinergic) receptors","Opioid Signalling","HDR through Homologous Recombination (HRR)","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Adenosine 
P1 receptors","G-protein activation","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,"Cell Cycle","Developmental Biology","Bio
logical oxidations",Mitotic,"Nervous system development","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","M Phase","EGR2 and SOX10-mediated initiation of Schwann ce
ll myelination","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","Ethanol oxidation",Xenobiotics,"Mitotic Anaphase","CYP2E1 react
ions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HTR5A,HTR7}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{OHDPA,8-OH-Dpat,8OHDpat,78950-78-4,78950784,8-Hydroxy-DPAT,8HydroxyDPAT,8-HYDROXY-2-(DI-n-PROPYLAMINO)TETRALIN,8HYDROXY2(DInPROPYLAMINO)TETRALIN,"7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol",
"7(dipropylamino)5,6,7,8tetrahydronaphthalen1ol",CHEMBL56,R(+)-8-OH-dpat,R(+)8OHdpat,C16H25NO,CHEBI:73364,"78950-78-4 (free base)","78950784 (free base)",(R)-8-Hydroxy-2-dipropylaminotetralin,(R)8Hydr
oxy2dipropylaminotetralin,S(-)-8-,S()8,T4305}

> <pdid>
PD045365

> <targets>
{5-HT1A,5-HT7}

> <classes>
{Neuroscience}

> <pubchem_cids>
{1220}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 27  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
   -1.3032   -3.7490    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
  -10.3875   -1.5257    0.0000 O   0  0
  -10.3802   -3.0265    0.0000 C   0  0
  -11.6758   -3.7841    0.0000 C   0  0
  -11.6685   -5.2849    0.0000 N   0  0
  -12.9633   -6.0421    0.0000 C   0  0
  -10.3655   -6.0281    0.0000 C   0  0
   -7.7903   -1.5136    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
  8  9  1  0
  9 10  1  0
  6 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 18 25  1  0
 25 26  2  0
 26 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14340

> <plate>
PLATE 001

> <well>
A4

> <supplier_cmpd_name>
Itopride hydrochloride

> <ctcr_id>
5303

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{DRD2}

> <broad_moa>
{"histamine receptor antagonist"}

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

> <pdid>
PD001662

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3792}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 33  0  0  0  0            999 V2000
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.6933   -6.3162    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
    2.4133   -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 C   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 N   0  0
   -6.5504    0.8693    0.0000 C   0  0
   -7.5563    1.9820    0.0000 C   0  0
   -6.8090    3.2826    0.0000 C   0  0
   -5.3412    2.9737    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.8133   -0.5100    0.0000 O   0  0
    8.8133   -2.0100    0.0000 C   0  0
    7.5133   -2.7600    0.0000 C   0  0
    6.2133   -2.0100    0.0000 C   0  0
    6.2133   -0.5100    0.0000 O   0  0
    4.9141   -2.7596    0.0000 O   0  0
   10.1133   -2.7600    0.0000 C   0  0
   10.1133   -4.2600    0.0000 O   0  0
   11.4126   -2.0104    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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 12 22  1  0
 22 23  2  0
 23  6  1  0
 23  9  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14341

> <plate>
PLATE 001

> <well>
A5

> <supplier_cmpd_name>
Almotriptan Malate

> <ctcr_id>
3207

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CCc1c[nH]c2ccc(C[S](=O)(=O)N3CCCC3)cc12.OC(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Almotriptan malate",181183-52-8,181183528,"Almotriptan maleate","Almotriptan (malate)","LAS 31416 D,L-malate acid","LAS 31416 D,Lmalate acid",CHEBI:53781,PNU-180638E,PNU180638E,"181183-52-8(Almotrip
tan Malate)","181183528(Almotriptan Malate)","PNU 180638E",SR-05000001986,SR05000001986,"Axert (TN)","Almotriptan malate (USP)","Almotriptan mal",T2317,S2096,"Almotriptan Malate"}

> <pdid>

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{123607}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 21  0  0  0  0            999 V2000
    6.3990   -0.3746    0.0000 Na  0  3
    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   -3.0000    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
   -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  5
    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    2.2511    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
 11 12  1  0
 12 13  2  0
 13  7  1  0
  6 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
M  CHG  2   1   1  17  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14342

> <plate>
PLATE 001

> <well>
A6

> <supplier_cmpd_name>
CaMKP Inhibitor

> <ctcr_id>
13646

> <supplier_cmpd_id>
.

> <smiles>
[Na+].Nc1c(cc(c2c1c(O)ccc2)S(=O)(=O)[O-])S(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{52789-62-5,52789625,"CaMKP Inhibitor","1,3-Naphthalenedisulfonicacid, 4-amino-5-hydroxy-, sodium salt (1:1)","1,3Naphthalenedisulfonicacid, 4amino5hydroxy, sodium salt (1:1)","1-Amino-8-naphthol-2,4-
disulfonic Acid Monosodium Salt","1Amino8naphthol2,4disulfonic Acid Monosodium Salt","1-Amino-8-naphthol-2,4-disulfonic acid monosodium salt hydrate","1Amino8naphthol2,4disulfonic acid monosodium salt
 hydrate",C10H8NNaO7S2.xH,T2159}

> <pdid>

> <targets>
{CaMKP}

> <classes>
{Neuroscience}

> <pubchem_cids>
{60161115}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  1  0            999 V2000
    8.6780    3.7387    0.0000 C   0  0
    9.7770    2.8230    0.0000 C   0  0
    9.6693    1.5189    0.0000 N   0  0
    8.4270    0.4366    0.0000 C   0  0
    7.3541    1.3071    0.0000 C   0  0  1  0  0  0
    8.5619    2.2713    0.0000 C   0  0
   10.2629    1.6031    0.0000 C   0  0
   11.0534    0.7359    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   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 S   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
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
   13.5534    0.3690    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  3  1  0
  5  9  1  6
  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 12  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14343

> <plate>
PLATE 001

> <well>
A7

> <supplier_cmpd_name>
EVP-6124 hydrochloride

> <ctcr_id>
12007

> <supplier_cmpd_id>
.

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

> <pd_targets>
{CHRNA7,HTR3A}

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

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

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

> <broad_targets>
{CHRNA7}

> <broad_moa>
{"acetylcholine receptor agonist"}

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

> <pdid>
PD047620

> <targets>
{¦Á7 nAChR,nAChR}

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

> <pubchem_cids>
{46208542}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 20  0  0  0  0            999 V2000
   23.1999    0.3750    0.0000 Ca  0  2
    1.3000    2.2500    0.0000 C   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 N   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 S   0  0
    9.0989   -0.7502    0.0000 O   0  5
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 O   0  0
   12.8999    2.2500    0.0000 C   0  0
   12.8999    0.7500    0.0000 C   0  0
   11.6006    0.0004    0.0000 O   0  0
   14.1999    0.0000    0.0000 N   0  0
   15.4999    0.7500    0.0000 C   0  0
   16.7999    0.0000    0.0000 C   0  0
   18.0999    0.7500    0.0000 C   0  0
   19.3999    0.0000    0.0000 S   0  0
   20.6988   -0.7502    0.0000 O   0  5
   20.6991    0.7496    0.0000 O   0  0
   19.3999   -1.5000    0.0000 O   0  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
  9 11  2  0
  9 12  2  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
 20 22  2  0
 20 23  2  0
M  CHG  3   1   2  10  -1  21  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14344

> <plate>
PLATE 001

> <well>
A8

> <supplier_cmpd_name>
Acamprosate calcium

> <ctcr_id>
5502

> <supplier_cmpd_id>
.

> <smiles>
[Ca++].CC(=O)NCCC[S]([O-])(=O)=O.CC(=O)NCCC[S]([O-])(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Acamprosate calcium",77337-73-6,77337736,Campral,"Calcium 3-(acetylamino)propane-1-sulfonate","Calcium 3(acetylamino)propane1sulfonate","Calcium N-acetylhomotaurinate","Calcium Nacetylhomotaurinate"
,"calcium 3-acetamidopropane-1-sulfonate","calcium 3acetamidopropane1sulfonate","1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1)","1Propanesulfonic acid, 3(acetylamino), calcium salt (2:1
)",Acamprosat,T1673,1505711,Prestw-1502,"ACAMPROSATE CALCIUM"}

> <pdid>

> <targets>
{}

> <classes>
{"alcohol antagonist"}

> <pubchem_cids>
{155434,57483952,71311775}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  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_L2600_Neuronal signaling compound library

> <id>
14345

> <plate>
PLATE 001

> <well>
A9

> <supplier_cmpd_name>
Thiodiglycol

> <ctcr_id>
1502

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 11  0  0  0  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 C   0  0
   -1.2990    0.7500    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
  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
 10 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14346

> <plate>
PLATE 001

> <well>
A10

> <supplier_cmpd_name>
Methyl salicylate

> <ctcr_id>
10899

> <supplier_cmpd_id>
.

> <smiles>
COC(=O)c1ccccc1O

> <pd_targets>
{LMNA,TSHR,TRPA1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Transient receptor potential channel","
Glycohormone receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Glycoprotein hormone receptors","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Transport of small molecules",Mitotic,"Infectious disease","Ion channel transport","M Phase","Leishmania infection","Stimuli-sensing channels","Mitotic Metaphase and Anaphase","
Leishmania parasite growth and survival","TRP channels","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated ant
i-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"methyl salicylate","Methyl 2-hydroxybenzoate","Methyl 2hydroxybenzoate",119-36-8,119368,"Wintergreen oil","Gaultheria oil","Betula oil","Teaberry oil","Sweet birch oil","OIL OF WINTERGREEN",Analgit,
"Spicewood Oil",2-Carbomethoxyphenol,2Carbomethoxyphenol,"2-Hydroxybenzoic acid methyl es","2Hydroxybenzoic acid methyl es",T0399,"Methyl salicylate"}

> <pdid>
PD013472

> <targets>
{TRPV1}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{4133}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 14  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 C   0  0
    1.2990    0.7500    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
    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
  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  8  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14347

> <plate>
PLATE 001

> <well>
A11

> <supplier_cmpd_name>
Delphene

> <ctcr_id>
2407

> <supplier_cmpd_id>
.

> <smiles>
CCN(CC)C(=O)c1cccc(C)c1

> <pd_targets>
{FTL,HPGD}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{"Vesicle-mediated transport",Metabolism,"Membrane Trafficking","Metabolism of lipids","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Golgi Associat
ed Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Biosynthesis of D-series resolvins"}

> <broad_targets>
{}

> <broad_moa>
{"ionotropic receptor IR40a activator"}

> <synonyms>
{Diethyltoluamide,DEET,"N,N-Diethyl-3-methylbenzamide","N,NDiethyl3methylbenzamide",134-62-3,134623,"N,N-Diethyl-m-toluamide","N,NDiethylmtoluamide",Dieltamid,Metadelphene,Delphene,Flypel,"Benzamide, 
N,N-diethyl-3-methyl-","Benzamide, N,Ndiethyl3methyl","Diethyl toluamide",Detamide,"3-Methyl-N,N-diethylbenzamide","3MethylN,Ndiethylbenzamide",Autan,m-Delphe,mDelphe,T0731,1601020,DIETHYLTOLUAMIDE}

> <pdid>
PD000446

> <targets>
{}

> <classes>
{"insect repellant"}

> <pubchem_cids>
{4284}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 F   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 F   0  0
    0.0011    1.5002    0.0000 F   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 Cl  0  0
    3.8993    0.7496    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14348

> <plate>
PLATE 001

> <well>
B2

> <supplier_cmpd_name>
Anestan

> <ctcr_id>
600

> <supplier_cmpd_id>
.

> <smiles>
FC(F)(F)C(Cl)Br

> <pd_targets>
{HSD17B10,ALDH1A1,KCNK5,KCNK12,KCNK10,KCNK9,KCNK2,KCNK13,KCNK18,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GLRA1,GLRB,KCNMA1,GRIN3A,GRI
N3B,GRIN2A,RHO,KCNJ6,KCNJ3,MT-ND1,KCNN4,GNG2,NPSR1,ATP2B1,ATP2B2,ATP2B3,ATP2B4,KCNB1,KCNK3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel","Membrane receptor",Oxidoreductase,Protease,"Voltage-gated ion channel","Ligand-gated ion channel","Family A G protein-coupled receptor","Cysteine protease
","Potassium channels","GABA-A receptor","Glycine receptor","Ionotropic glutamate receptor",Opsin,"Peptide receptor (family A GPCR)","Cysteine protease CA clan","Two-pore domain potassium channel","Ca
lcium-activated potassium channel","NMDA receptor",Rhodopsin,"Inwardly rectifying potassium channel","Short peptide receptor (family A GPCR)","Voltage-gated potassium channel","Cysteine protease C1A f
amily","Neuropeptide receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","Ligand-gated ion channels","G protein-coupled receptors","Potassium channels","Ionotropic glutamate receptors","Glycine receptors","Orphan and o
ther 7TM receptors","GABA<sub>A</sub> receptors","Neuropeptide S receptor","Two P domain potassium channels","Calcium- and sodium-activated potassium channels","Opsin receptors","Inwardly rectifying p
otassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Neuronal System",Hemostasis,"Signal Transduction",Disease,"Metabolism of amino acids and derivatives","Biological oxidations","Cardiac conduction","Potassium Channels
","Platelet homeostasis","Transmission across Chemical Synapses","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Infectious disease","Integration of energy metabo
lism","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Phase 4 - resting membrane potential","Tandem pore domain potassium channels","Nitric oxide stimulates guanylat
e cyclase","Neurotransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production
 by uncoupling proteins.","Ca2+ activated K+ channels","Leishmania infection","Regulation of insulin secretion","Ethanol oxidation","TWIK related potassium channel (TREK)","TWIK-releated acid-sensitiv
e K+ channel (TASK)","Tandem pore domain halothane-inhibited K+ channel (THIK)","TWIK-related spinal cord K+ channel (TRESK)","cGMP effects","Activation of NMDA receptors and postsynaptic events","G a
lpha (i) signalling events","GABA receptor activation","Leishmania parasite growth and survival","Glucagon-like Peptide-1 (GLP1) regulates insulin secretion","Assembly and cell surface presentation of
 NMDA receptors","Post NMDA receptor activation events","Visual phototransduction","GABA B receptor activation","Complex I biogenesis","Anti-inflammatory response favouring Leishmania parasite infecti
on","Long-term potentiation","The phototransduction cascade","Activation of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","Activation of the phototransduction cascade","In
hibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GLRA1,GLRB,KCNK10,KCNK12,KCNK13,KCNK15,KCNK18,KCNK2,KCNK3,KCNK9}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{151-67-7,151677,Fluothane,"2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE","2BROMO2CHLORO1,1,1TRIFLUOROETHANE",Narcotane,Rhodialothan,Narcotan,Anestan,Bromochlorotrifluoroethane,Fluorotane,Ftuorotan,Phthorot
hanum,Ftorotan,Halothan,Narkotan,Fluktan,Halotan,Halsan,Halan,Chalothane,Halota,T0954,1505434,HALOTHANE}

> <pdid>
PD000413

> <targets>
{}

> <classes>
{anesthetic}

> <pubchem_cids>
{3562}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 13  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
    0.0000    1.5000    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
   -3.8983   -0.7459    0.0000 C   0  0
   -2.6029   -2.9978    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
  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
  9 11  1  0
  8 12  2  0
 12  4  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14349

> <plate>
PLATE 001

> <well>
B3

> <supplier_cmpd_name>
Propofol

> <ctcr_id>
6555

> <supplier_cmpd_id>
.

> <smiles>
CC(C)c1cccc(C(C)C)c1O

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,LMNA,HCN1,FAAH,HIF1A,CYP1A2,CA2,FTL,CYP3A4,CA1,ALOX15,TSHR,CHRM1,HPGD,HTR2B,PTGS1,HTR2C,SLC
6A2,SCN4A,SCN2A}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein",Enzyme,"Transcription factor","Unclassified protein","Membrane receptor",Transporter,"Ligand-gated ion channel","Voltage-gated ion channel",Hydrolase,"Cytochrome
 P450",Lyase,Oxidoreductase,"Family A G protein-coupled receptor","Electrochemical transporter","GABA-A receptor","Cyclic nucleotide-regulated channel","Cytochrome P450 family 1","Cytochrome P450 fami
ly 3","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Voltage-gated sodium channel","Cytochrome P450 family 1A","Cytochrome P450 fami
ly 3A","Glycohormone receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 1A1","Cytochrome P450 3A4","Acetylcholine receptor","Serotonin receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,Transporters,"Voltage-gated ion channels","Endocannabinoid turnover","Cytochrome P450","Carbonic anhydrases","Eicosanoid turnover","G protein-coupled receptors","SLC 
superfamily of solute carriers","Ligand-gated ion channels","Cyclic nucleotide-regulated channels","<i>N</i>-Acylethanolamine turnover","CYP1 family","CYP3 family",Lipoxygenases,"Glycoprotein hormone 
receptors","Acetylcholine receptors (muscarinic)","Prostaglandin synthases","5-Hydroxytryptamine receptors",Cyclooxygenase,"SLC6 neurotransmitter transporter family","GABA<sub>A</sub> receptors","Volt
age-gated sodium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"Cellular responses to external stimuli","Transport of small molecules","Vesicle-mediated transport","Immune System",Disease,"Signal Transduction","Developme
ntal Biology",Mitotic,"Potassium Channels","Metabolism of lipids","Cellular responses to stress","Biological oxidations","O2/CO2 exchange in erythrocytes","Membrane Trafficking","Cytokine Signaling in
 Immune system","Infectious disease","Signaling by GPCR","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Nervous system development","M Phase","HCN channels","Fatty 
acid metabolism","Cellular response to hypoxia","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and release oxygen","trans-Golgi Network Vesicle Budding","Biosynthesis 
of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Leishmania infection","GPCR ligand binding","SLC transporter disorders","Neurotransmitter receptors and postsynaptic signal t
ransmission","Axon guidance","Mitotic Metaphase and Anaphase","Arachidonic acid metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by su
bstrate type","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Interleukin-12 family signaling","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","C
lass A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","GABA receptor activation","L1CAM interactions","Mitotic Anaphase",Xenobiotics,"Biosynthesis of maresins","I
nterleukin-12 signaling","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesis of D-series resolvins","Synth
esis of Prostaglandins (PG) and Thromboxanes (TX)","Interaction between L1 and Ankyrins","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynth
esis of maresin-like SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflamm
atory cytokines production","Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{FAAH,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,SCN2A,SCN4A}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{propofol,"2,6-DIISOPROPYLPHENOL","2,6DIISOPROPYLPHENOL",2078-54-8,2078548,Diprivan,Disoprofol,Disoprivan,Diisopropylphenol,"2,6-Bis(1-methylethyl)phenol","2,6Bis(1methylethyl)phenol",Fresofol,Ampofol
,"Phenol, 2,6-bis(1-methylethyl)-","Phenol, 2,6bis(1methylethyl)",Rapinovet,Propofolum,Recofol,Ivofol,Propofol-Lipuro,PropofolLipuro,2,6-di(propan-2-yl),6di(propan2yl),T1300,SAM002264610,1505022,Prest
w-931,Propofol,CPD000059151,PROPOFOL}

> <pdid>
PD000647

> <targets>
{Endogenous Metabolite,GABA Receptor}

> <classes>
{anesthetic,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{4943}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 27  0  0  0  0            999 V2000
   11.6982   -0.7323    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 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 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
   -1.2990    0.7500    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
   -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  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  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  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  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14350

> <plate>
PLATE 001

> <well>
B4

> <supplier_cmpd_name>
Etofenamate

> <ctcr_id>
2496

> <supplier_cmpd_id>
.

> <smiles>
OCCOCCOC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

> <pd_targets>
{CYP2C19,CYP1A2,LMNA,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450",Protease,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cysteine protease","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cysteine p
rotease CA clan","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2C9","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase",Xenobiotic
s,"Mitotic Anaphase","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW140,"RESTW 140",ETOFENAMATE,30544-47-9,30544479,"30544 47 9","2-(2-Hydroxyethoxy)ethyl 2-((3-(trifluoromethyl)phenyl)amino)benzoate","2(2Hydroxyethoxy)ethyl 2((3(trifluoromethyl)phenyl)amino)ben
zoate","2 (2 Hydroxyethoxy)ethyl 2 ((3 (trifluoromethyl)phenyl)amino)benzoate","Bay d 1107",UNII-KZF0XM66JC,UNIIKZF0XM66JC,"UNII KZF0XM66JC","2-(2-hydroxyethoxy)ethyl 2-(3-(trifluoromethyl)anilino)ben
zoate","2(2hydroxyethoxy)ethyl 2(3(trifluoromethyl)anilino)benzoate","2 (2 hydroxyethoxy)ethyl 2 (3 (trifluoromethyl)anilino)benzoate",Bayrogel,Rheumon,KZF0XM66JC,TVX485,2-(2-hydroxyethox,2(2hydroxyet
hox,"2 (2 hydroxyethox",T2553,Prestw-1407,Etofenamate}

> <pdid>
PD009422

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{35375}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 14  0  0  1  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    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  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  3  8  1  1
  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_L2600_Neuronal signaling compound library

> <id>
14351

> <plate>
PLATE 001

> <well>
B5

> <supplier_cmpd_name>
(-)-Cotinine

> <ctcr_id>
61

> <supplier_cmpd_id>
.

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

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

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

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

> <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>
{}

> <broad_moa>
{"nicotine metabolite"}

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

> <pdid>
PD002405

> <targets>
{Endogenous Metabolite}

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

> <pubchem_cids>
{854019}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 17  0  0  0  0            999 V2000
    0.0000   -0.7500    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    1.0511   -3.7292    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  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  1  1  0
 15 16  2  0
  2 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14352

> <plate>
PLATE 001

> <well>
B6

> <supplier_cmpd_name>
Muscone

> <ctcr_id>
12667

> <supplier_cmpd_id>
.

> <smiles>
C1C(CCCCCCCCCCCCC1=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Muscone,3-Methylcyclopentadecanone,3Methylcyclopentadecanone,541-91-3,541913,3-Methylcyclopentadecan-1-one,3Methylcyclopentadecan1one,"Cyclopentadecanone, 3-methyl-","Cyclopentadecanone, 3methyl",Met
hylexaltone,MUSKONE,"Moschus ketone",3-Methyl-1-cyclopentadecanone,3Methyl1cyclopentadecanone,5-Methyl-1-cyclopentadecanone,5Methyl1cyclopentadecanone,(+/-)-Muscone,(+/)Muscone,3-methyl-cyclopentadeca
none,3methylcyclopentadecanone,T2893}

> <pdid>
PD018170

> <targets>
{MMP-9,P-gp?(P-glycoprotein),Interleukin Related,NF-ºB,NOD-like Receptor (NLR),TNF Receptor}

> <classes>
{Membrane transporter/Ion channel,Proteases/Proteasome,Neuroscience,Apoptosis,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{10947}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14353

> <plate>
PLATE 001

> <well>
B7

> <supplier_cmpd_name>
Pargyline

> <ctcr_id>
5871

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 13  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 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
  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  2  0
 13  8  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14354

> <plate>
PLATE 001

> <well>
B8

> <supplier_cmpd_name>
Corvotone

> <ctcr_id>
10904

> <supplier_cmpd_id>
.

> <smiles>
CCN(CC)C(=O)c1cnccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{immunostimulant}

> <synonyms>
{Nikethamide,"N,N-DIETHYLNICOTINAMIDE","N,NDIETHYLNICOTINAMIDE",59-26-7,59267,Nicethamide,Anacardone,"3-Pyridinecarboxamide, N,N-diethyl-","3Pyridinecarboxamide, N,Ndiethyl",Coramine,Corvotone,Nikethy
l,Corvin,Anacordone,Carbamidal,Nicamide,Nicetamide,Nicorine,Pyricardyl,Niamine,Camphozone,Canfodiamina,Cardiamid,T0048}

> <pdid>
PD000180

> <targets>
{GABAR}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{5497}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11  9  0  0  0  0            999 V2000
   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 O   0  0
    2.6000    0.0000    0.0000 O   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 N   0  3
    7.7992    0.0004    0.0000 C   0  0
    7.7989    1.5002    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  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
  8 10  1  0
  8 11  1  0
M  CHG  2   1  -1   8   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14355

> <plate>
PLATE 001

> <well>
B9

> <supplier_cmpd_name>
Acetylcholine chloride

> <ctcr_id>
4120

> <supplier_cmpd_id>
.

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

> <pd_targets>
{POLB,NFO,CHRNA4,BLM}

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

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

> <pathway_reactome>
{"DNA Repair","Neuronal System","Base Excision Repair","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and 
postsynaptic signal transmission","Homology Directed Repair","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Acetylcholine binding and downstream events","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","Postsynaptic nicotinic acetylcholine receptors","HDR through Homologous Recombination 
(HRR)","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

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

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"ACETYLCHOLINE CHLORIDE",60-31-1,60311,Miochol,Acecoline,"ACH chloride",Chloroacetylcholine,Arterocoline,Acecholin,Ovisot,Azetylcholinchlorid,"Acetylcholine (chloride)","2-(Acetyloxy)-N,N,N-trimethyl
ethanaminium chloride","2(Acetyloxy)N,N,Ntrimethylethanaminium chloride",MIOCHOL-E,MIOCHOLE,Acetylcholinium,T1221,S1805,SAM002548945,1500104,"Acetylcholine chloride","Acetylcholine Chloride",CPD000059
182,ACETYLCHOLINE}

> <pdid>
PD009386

> <targets>
{AChR,Calcium Channel,Endogenous Metabolite,nAChR}

> <classes>
{Neuronal Signaling,vasodilator (peripheral),antiarrhythmic,miotic,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{6060}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  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_L2600_Neuronal signaling compound library

> <id>
14356

> <plate>
PLATE 001

> <well>
B10

> <supplier_cmpd_name>
4-Methylpyrazole

> <ctcr_id>
4704

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 11  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
    2.5800   -0.0304    0.0000 C   0  0
    1.2638    2.2496    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  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  1  0
  9 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14357

> <plate>
PLATE 001

> <well>
B11

> <supplier_cmpd_name>
Pempidine

> <ctcr_id>
10909

> <supplier_cmpd_id>
.

> <smiles>
CN1C(C)(C)CCCC1(C)C

> <pd_targets>
{TSHR,NFKB1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","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>
{Disease,"Immune System","Infectious disease","Cytokine Signaling in Immune system","Leishmania infection","Signaling by Interleukins","Leishmania parasite growth and survival","Interleukin-1 family s
ignaling","Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","ADORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 acti
vation"}

> <broad_targets>
{}

> <broad_moa>
{"ganglionic blocker"}

> <synonyms>
{Pempidine,"1,2,2,6,6-Pentamethylpiperidine","1,2,2,6,6Pentamethylpiperidine",79-55-0,79550,Pyrilene,Perolysen,Tenormal,"PIPERIDINE, 1,2,2,6,6-PENTAMETHYL-","PIPERIDINE, 1,2,2,6,6PENTAMETHYL","1,2,2,6
,6-Pentamethyl-piperidine",UNII-N5I18JI9D6,UNIIN5I18JI9D6,"M+B 4486",N5I18JI9D6,MFCD00006493,"N-Methyl-2,2,6,6-Tetramethylpiperidine","NMethyl2,2,6,6Tetramethylpiperidine",T0296}

> <pdid>
PD012002

> <targets>
{Nicotinic Receptor,ganglion,Others}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{6603}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 32  0  0  1  0            999 V2000
    2.5987   -1.5004    0.0000 C   0  0  2  0  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
   -1.2990    0.7500    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
    2.7343   -2.9815    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    6.4451   -1.8434    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.5250   -7.2514    0.0000 P   0  0
    6.0162   -7.4132    0.0000 O   0  0
    3.6391   -8.4629    0.0000 O   0  0
    4.2446   -9.8362    0.0000 P   0  0
    5.1305   -8.6258    0.0000 O   0  0
    3.3587  -11.0477    0.0000 O   0  0
    3.9642  -12.4210    0.0000 C   0  0
    3.0783  -13.6326    0.0000 C   0  0
    3.6838  -15.0058    0.0000 N   0  3
    2.7984  -16.2167    0.0000 C   0  0
    5.1750  -15.1676    0.0000 C   0  0
    4.2895  -16.3781    0.0000 C   0  0
    5.7358   -9.9980    0.0000 O   0  5
    5.4109   -6.0410    0.0000 O   0  5
    8.9458   -7.4392    0.0000 Na  0  3
  1  2  1  1
  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
  6  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
 13 14  1  6
 12 15  1  6
 11 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 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
 26 28  1  0
 26 29  1  0
 21 30  1  0
 18 31  1  0
M  CHG  4  26   1  30  -1  31  -1  32   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14358

> <plate>
PLATE 001

> <well>
C2

> <supplier_cmpd_name>
Citicoline

> <ctcr_id>
11027

> <supplier_cmpd_id>
.

> <smiles>
[C@@H]1(n2c(=O)nc(cc2)N)O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OCC[N+](C)(C)C)[O-])[O-].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CITICOLINE SODIUM",33818-15-4,33818154,"IP 302 sodium","Citicoline sodium salt",CDP-choline,CDPcholine,UNII-7XQ5AKD9YD,UNII7XQ5AKD9YD,citicoline,7XQ5AKD9YD,"Citicoline sodium (USAN)",MLS000028567,MF
CD00150508,CDP-cholin,CDPcholin,SMR000058983,DSSTox_CID_25760,DSSToxCID25760,DSSTox-CID-25760,"DSSTox CID 25760",DSSTox_RID_81103,DSSToxRID81103,DSSTox-RID-81103,"DSSTox RID 81103",DS,T1208,"Citicolin
e sodium"}

> <pdid>

> <targets>
{phosphatidylcholine}

> <classes>
{Others}

> <pubchem_cids>
{36605}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14359

> <plate>
PLATE 001

> <well>
C3

> <supplier_cmpd_name>
Cinchophen

> <ctcr_id>
5759

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14360

> <plate>
PLATE 001

> <well>
C4

> <supplier_cmpd_name>
Carvedilol

> <ctcr_id>
1656

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 10 10  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 N   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 C   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
   -1.6317   -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_L2600_Neuronal signaling compound library

> <id>
14361

> <plate>
PLATE 001

> <well>
C5

> <supplier_cmpd_name>
Piracetam

> <ctcr_id>
5689

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)CN1CCCC1=O

> <pd_targets>
{SV2A,TSHR,AMPC,HSF1,GRIA4,GRIA3,GRIA2,GRIA1}

> <pathway_gtopdb>
{Transporter,"Membrane receptor",Enzyme,"Other cytosolic protein","Ion channel","Electrochemical transporter","Family A G protein-coupled receptor",Hydrolase,"Ligand-gated ion channel","Vesicular neur
otransmitter transporter family","Peptide receptor (family A GPCR)","Ionotropic glutamate receptor","Glycohormone receptor","AMPA receptor"}

> <pathway_chembl>
{Transporters,Receptors,"Ion channels","SLC superfamily of solute carriers","G protein-coupled receptors","Ligand-gated ion channels","SLC22 family of organic cation and anion transporters","Glycoprot
ein hormone receptors","Ionotropic glutamate receptors","Atypical SLC22B subfamily"}

> <pathway_reactome>
{Disease,"Cellular responses to external stimuli","Neuronal System","Metabolism of proteins","Infectious disease","Cellular responses to stress","Transmission across Chemical Synapses","Post-translati
onal protein modification","Uptake and actions of bacterial toxins","Leishmania infection","Cellular response to heat stress","Neurotransmitter receptors and postsynaptic signal transmission","Asparag
ine N-linked glycosylation","Neurotoxicity of clostridium toxins","Leishmania parasite growth and survival","HSF1-dependent transactivation","Glutamate binding","activation of AMPA receptors and synap
tic plasticity","Activation of NMDA receptors and postsynaptic events","Transport to the Golgi and subsequent modification","Toxicity of botulinum toxin type A (botA)","Anti-inflammatory response favo
uring Leishmania parasite infection","Attenuation phase","Trafficking of AMPA receptors","Post NMDA receptor activation events","ER to Golgi Anterograde Transport","ADORA2B mediated anti-inflammatory 
cytokines production","Trafficking of GluR2-containing AMPA receptors","Long-term potentiation","Cargo concentration in the ER"}

> <broad_targets>
{GRIA1,GRIA2,GRIA3,GRIA4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{RESTW53,piracetam,7491-74-9,7491749,2-(2-oxopyrrolidin-1-yl)acetamide,2(2oxopyrrolidin1yl)acetamide,Nootropil,2-Oxo-1-pyrrolidineacetamide,2Oxo1pyrrolidineacetamide,"1-Pyrrolidineacetamide, 2-oxo-","
1Pyrrolidineacetamide, 2oxo",Nootropyl,Pyracetam,Normabrain,Gabacet,Pyramem,Genogris,Pirroxil,Euvifor,Nootron,2-Pyrrolidinoneacetamide,2Pyrrolidinoneacetamide,2-Oxo-pyrro,2Oxopyrro,T0426,1502195,Prest
w-537,Piracetam,PIRACETAM}

> <pdid>
PD001367

> <targets>
{iGluR}

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

> <pubchem_cids>
{4843}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 21  0  0  1  0            999 V2000
   10.2003   -3.3752    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 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
    7.7003   -3.3752    0.0000 H   0  3
  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  5  1  0
 10 11  1  6
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14362

> <plate>
PLATE 001

> <well>
C6

> <supplier_cmpd_name>
Ropivacaine hydrochloride

> <ctcr_id>
2795

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].CCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C.[H+]

> <pd_targets>
{SCN5A,LMNA,KCNK3,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein","Voltage-gated ion channel","Voltage-gated sodium channel","Potassium channels","Two-pore domain potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels","Potassium channels","Two P domain potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Neuronal System","Nervous system development",Mitotic,"Potassium Channels","Axon guidance","M Phase","Tandem pore domain potassium channels","L1CAM interactions"
,"Mitotic Metaphase and Anaphase","TWIK-releated acid-sensitive K+ channel (TASK)","Interaction between L1 and Ankyrins","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear En
velope (NE) Reformation"}

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Ropivacaine hydrochloride",98717-15-8,98717158,"98717 15 8",AKOS015918210,"(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide hydrochloride","(2S)N(2,6dimethylphenyl)1propylpiperidine2car
boxamide hydrochloride","(2S) N (2,6 dimethylphenyl) 1 propyl piperidine 2 carboxamide hydrochloride","ROPIVACAINE HCl",132112-35-7,132112357,"132112 35 7",Naropin,"Ropivacaine monohydrochloride",UNII
-35504LBE2T,UNII35504LBE2T,"UNII 35504LBE2T",Ropivacai,T0386L,T0386,SAM001246524,Ropivacaine,CPD000469137}

> <pdid>
PD010117

> <targets>
{Potassium Channel,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{46856340,175804,53262295}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14363

> <plate>
PLATE 001

> <well>
C7

> <supplier_cmpd_name>
Ethaverine hydrochloride

> <ctcr_id>
5245

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 34  0  0  0  0            999 V2000
    2.5912   -7.5086    0.0000 C   0  0
    2.5917   -6.0086    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
    5.1894   -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   -9.7656    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
   11.5797   -4.8917    0.0000 O   0  0
   11.5797   -6.3917    0.0000 C   0  0
   10.2805   -7.1413    0.0000 O   0  0
   12.8797   -7.1417    0.0000 C   0  0
   14.1797   -6.3917    0.0000 C   0  0
   15.4783   -7.1425    0.0000 O   0  0
   14.1812   -4.8909    0.0000 C   0  0
   15.4811   -4.1409    0.0000 C   0  0
   16.7797   -4.8917    0.0000 O   0  0
   15.4826   -2.6409    0.0000 O   0  0
   14.1809   -7.9217    0.0000 C   0  0
   12.8822   -8.6723    0.0000 O   0  0
   15.4801   -8.6714    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  2  0
 12  7  1  0
  3 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 21  2  0
 21 16  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 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_L2600_Neuronal signaling compound library

> <id>
14364

> <plate>
PLATE 001

> <well>
C8

> <supplier_cmpd_name>
Alverine citrate

> <ctcr_id>
4808

> <supplier_cmpd_id>
.

> <smiles>
CCN(CCCc1ccccc1)CCCc2ccccc2.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ALVERINE CITRATE",5560-59-8,5560598,"Alverine (citrate)",Antispasmin,Spacolin,"ALVERINE CITRATE SALT","Gamatran citrate","NSC 35459","NCI 85x",UNII-9JFB58YK1E,UNII9JFB58YK1E,9JFB58YK1E,MLS000069524,
"5560-59-8 (citrate)","5560598 (citrate)",CHEBI:53785,N-Ethyl-3,NEthyl3,3'-dipheny,3'dipheny,T0428,1500109,Prestw-174,"Alverine citrate","Alverine citrate salt"}

> <pdid>

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{21718}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  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_L2600_Neuronal signaling compound library

> <id>
14365

> <plate>
PLATE 001

> <well>
C9

> <supplier_cmpd_name>
Allylthiourea

> <ctcr_id>
6681

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 35  0  0  0  0            999 V2000
    3.8756   -9.7579    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
    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 S   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
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    8.9876   -1.1293    0.0000 O   0  0
    8.9876   -2.6293    0.0000 C   0  0
    7.6883   -3.3789    0.0000 O   0  0
   10.2876   -3.3793    0.0000 C   0  0
   11.5876   -2.6293    0.0000 C   0  0
   11.5890   -1.1285    0.0000 C   0  0
   10.2904   -0.3777    0.0000 O   0  0
   12.8883   -0.3789    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  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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23  9  1  0
 23 17  1  0
  5 24  1  0
 24 25  1  0
 25  2  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_L2600_Neuronal signaling compound library

> <id>
14366

> <plate>
PLATE 001

> <well>
C10

> <supplier_cmpd_name>
Prochlorperazine Maleate

> <ctcr_id>
4299

> <supplier_cmpd_id>
.

> <smiles>
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"10H-Phenothiazine, 2-chloro-10-(3-(4-methyl-1-piperazinyl)propyl- (CAS)","10HPhenothiazine, 2chloro10(3(4methyl1piperazinyl)propyl (CAS)","Compazine maleate",SMR000466275,NSC167375,CPD000466275,MLS0
00758219,MLS001423948,SCHEMBL1806022,CHEMBL1200587,HMS2051A11,NSC748866,CCG-100783,CCG100783,NC00033,NSC-167375,NSC-74,NSC74,T0385,SAM001247054,"Prochlorperazine Maleate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6436057}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 26  0  0  0  0            999 V2000
    5.1894   -6.0108    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    2.5915   -6.0067    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   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 N   0  0
   10.3023   -0.3806    0.0000 O   0  0
   10.3023   -1.8806    0.0000 C   0  0
    9.0030   -2.6302    0.0000 O   0  0
   11.6023   -2.6306    0.0000 C   0  0
   12.9023   -1.8806    0.0000 C   0  0
   12.9037   -0.3798    0.0000 C   0  0
   11.6051    0.3710    0.0000 O   0  0
   14.2030    0.3698    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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  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
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14367

> <plate>
PLATE 001

> <well>
C11

> <supplier_cmpd_name>
Pheniramine maleate

> <ctcr_id>
1184

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CCC(c1ccccc1)c2ccccn2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW5,"PHENIRAMINE MALEATE",132-20-7,132207,"Pheniramine maleate salt","Pheniramine (Maleate)",Trimetose,Daneral,CHEBI:31990,"N,N-dimethyl-3-phenyl-3-(pyridin-2-yl)propan-1-amine maleate","N,Ndimeth
yl3phenyl3(pyridin2yl)propan1amine maleate",MFCD00079250,"132-20-7 (MALEATE)","132207 (MALEATE)",Avil-retard,Avilretard,"Pheniramine hydrogen ma",T0370,1500478,Prestw-59,"Pheniramine maleate"}

> <pdid>

> <targets>
{}

> <classes>
{antihistaminic}

> <pubchem_cids>
{5282139,25150753}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14368

> <plate>
PLATE 001

> <well>
D2

> <supplier_cmpd_name>
Indometacin

> <ctcr_id>
5203

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 16  0  0  0  0            999 V2000
    1.2443   -5.8182    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
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 O   0  0
   -0.7603   -8.0518    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  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
  2 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14369

> <plate>
PLATE 001

> <well>
D3

> <supplier_cmpd_name>
L-Tryptophan

> <ctcr_id>
5478

> <supplier_cmpd_id>
.

> <smiles>
NC(Cc1c[nH]c2ccccc12)C(O)=O

> <pd_targets>
{LMNA,HCAR3,HTT,MPO,BLM,KDM4E,TSHR,FFP,CASR,KMT2A,MEN1,MAPT,TGR,GPR139,HIF1A,PMP22,SLC36A1,WARS2,TRPS,WARS1,CYP3A4,ALOX15}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Unclassified protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid r
eceptor",Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor",Transporter,Oxidoreductase,Eraser,Transferase,"Family C G protein-coupled receptor",Reader,"Electrochemical tran
sporter","Lysine demethylase","Peptide receptor (family A GPCR)","Ion receptor (family C GPCR)",Bromodomain,"SLC superfamily of solute carriers","Jumonji domain-containing","Glycohormone receptor","Ca
lcium sensing receptor","SLC36 family of proton-coupled amino acid transporters","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Hydroxycarboxylic acid receptors",Enzymes,Transporters,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","SLC superfamily of solute carriers","1.14.11.-
 Histone demethylases","Glycoprotein hormone receptors","Calcium-sensing receptor","Orphan and other 7TM receptors","SLC36 family of proton-coupled amino acid transporters","Class A Orphans","Cytochro
me P450","Eicosanoid turnover","CYP3 family",Lipoxygenases}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)",Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","M Phase","GPCR ligand binding","Generic Transcription Pathway","Mit
otic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Mitotic Anaphase","Hydroxycarboxylic acid-binding receptors","Regulation of MECP2 expression 
and activity","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Immune System","DNA Repair",Disease,"Neuronal System","Cellular responses to external stimuli","Deve
lopmental Biology","Transport of small molecules","Metabolism of proteins","Innate Immune System","DNA Double-Strand Break Repair","Infectious disease","Transmission across Chemical Synapses","Cellula
r responses to stress","Nervous system development","SLC-mediated transmembrane transport",Translation,"ROS and RNS production in phagocytes","Homology Directed Repair","Leishmania infection","GPCR do
wnstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transport of ino
rganic cations/anions and amino acids/oligopeptides","tRNA Aminoacylation","Events associated with phagocytolytic activity of PMN cells","HDR through Homologous Recombination (HRR) or Single Strand An
nealing (SSA)","Leishmania parasite growth and survival","G alpha (i) signalling events","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-induc
ible Factor Alpha","Amino acid transport across the plasma membrane","Mitochondrial tRNA aminoacylation","Cytosolic tRNA aminoacylation","HDR through Homologous Recombination (HRR)","Anti-inflammatory
 response favouring Leishmania parasite infection","Post NMDA receptor activation events","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Activa
tion of AMPK downstream of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Bios
ynthesis 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 protectins
 and resolvins"}

> <broad_targets>
{CASR,IDO1,SLC36A1,WARS,WARS2}

> <broad_moa>
{"serotonin receptor partial agonist"}

> <synonyms>
{2-azaniumyl-3-(1H-indol-3-yl)propanoate,2azaniumyl3(1Hindol3yl)propanoate,"D-Tryptophan, 20","DTryptophan, 20","L-Tryptophan, 5","LTryptophan, 5","tryptophan zwitterion",BDBM92685,CHEBI:64554,2-ammon
io-3-(1H-indol-3-yl)propanoate,2ammonio3(1Hindol3yl)propanoate,DL-Tryptophan,DLTryptophan,54-12-6,54126,"2-amino-3-(1H-indol-3-yl)propanoic acid","2amino3(1Hindol3yl)propanoic acid","Racemic Tryptopha
n",T0439,T4806,1500600,L-Tryptophan,D-Tryptophan,TRYPTOPHAN}

> <pdid>
PD001170

> <targets>
{}

> <classes>
{antidepressant,"nutrient; LD50(rat) 1634 mg/kg ip"}

> <pubchem_cids>
{4099458,1148}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 13  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
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    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
  8 11  1  0
 11 12  2  0
 11 13  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14370

> <plate>
PLATE 001

> <well>
D4

> <supplier_cmpd_name>
Carzenide

> <ctcr_id>
13682

> <supplier_cmpd_id>
.

> <smiles>
NS(=O)(=O)c1ccc(cc1)C(=O)O

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

> <pathway_gtopdb>
{Enzyme,Lyase,Hydrolase}

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

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Immune System","Cellular responses to external stimuli","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","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,CA9}

> <broad_moa>
{}

> <synonyms>
{"4-Sulfamoylbenzoic acid","4Sulfamoylbenzoic acid",Carzenide,138-41-0,138410,4-Carboxybenzenesulfonamide,4Carboxybenzenesulfonamide,"4-(Aminosulfonyl)benzoic acid","4(Aminosulfonyl)benzoic acid","Ben
zoic acid, 4-(aminosulfonyl)-","Benzoic acid, 4(aminosulfonyl)",Carzenid,Dirnate,p-Carboxybenzenesulfonamide,pCarboxybenzenesulfonamide,"p-Sulfamylbenzoic acid","pSulfamylbenzoic acid","p-Sulfamoylben
zoic acid","pSulfamoylbenzoic acid",Benzoic,T0398}

> <pdid>
PD001149

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{8739}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 27  0  0  0  0            999 V2000
    2.5532   -4.4223    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
    4.8823   -2.5608    0.0000 C   0  0
    4.4166   -3.9866    0.0000 O   0  0
    6.3501   -2.2517    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
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1578   -3.7735    0.0000 C   0  0
   -3.1610   -4.8886    0.0000 C   0  0
   -4.6284   -4.5775    0.0000 C   0  0
   -5.0926   -3.1511    0.0000 C   0  0
   -4.0895   -2.0359    0.0000 C   0  0
   -2.6221   -2.3471    0.0000 C   0  0
   -6.5602   -2.8368    0.0000 S   0  0
   -7.5653   -3.9502    0.0000 C   0  0
   -7.0224   -1.4097    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
  5  7  2  0
  3  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  8  1  0
 14 15  1  0
 15  2  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
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14371

> <plate>
PLATE 001

> <well>
D5

> <supplier_cmpd_name>
Sulindac

> <ctcr_id>
4819

> <supplier_cmpd_id>
.

> <smiles>
CC\1=C(CC(O)=O)c2cc(F)ccc2C1=C\c3ccc(cc3)[S](C)=O

> <pd_targets>
{PMP22,CYP2C19,RORC,GLO1,RXRA,PTGS2,MAPK1,CYP3A4,CYP2C9,PTGS1,KDM4E,MAPT,CYP1A2,LMNA,ALDH1A1,ABCB11,NPSR1,AKR1B1,C5,FFP,PTGES,GLRA1,MAPK3,PPARD,PTGDR2,AKR1B10,KMT2A,TGR}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Other nuclear protein",Transporter,"Membrane receptor","Secreted protein","Ion channel","Cytochr
ome P450","Nuclear receptor",Lyase,Oxidoreductase,Kinase,Eraser,"Primary active transporter","Family A G protein-coupled receptor",Transferase,Isomerase,"Ligand-gated ion channel",Reader,"Cytochrome P
450 family 2","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 2","Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 1","ATP-binding cas
sette","Peptide receptor (family A GPCR)","Glycine receptor","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Nuclear h
ormone receptor subfamily 2 group B","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Cytochrome P450 family 1A","ABCB subfamily","Short peptide receptor (family A 
GPCR)","Nuclear hormone receptor subfamily 1 group C","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone recep
tor subfamily 2 group B member 1","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 1A1","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 grou
p C member 2","Prostanoid receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","ATP-binding cassette transporte
r family","G protein-coupled receptors","1.-.-.- Oxidoreductases","Ligand-gated ion channels","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","2B. Retinoid X receptors",Cyc
looxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","1.14.11.- Histone demethylases","CYP1 family","ABCB subfamily","Neuropeptide S receptor","Prostaglandin synthases","Glycine r
eceptors","1C. Peroxisome proliferator-activated receptors","Prostanoid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Gene expression (Transcription)","Immune System","Neuronal System","Cell Cycle",Disease,"Signal Transduction","Nervous system development","Biological oxidations",
"RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Innate Immune System","Transmission across Chemical Synapses",Mitotic,"Infect
ious disease","Signaling by GPCR","Metabolism of vitamins and cofactors","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","Generic Transcript
ion Pathway","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Fatty acid metabolism
","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Leishmania infection","GPCR ligand binding","Metabolism of fat-soluble vitamins","Cytochrome P450 - arranged by substrate
 type","Transcriptional regulation by RUNX3","Pyruvate metabolism","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-de
rived SPMs","Arachidonic acid metabolism","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Ethanol oxidation","Leishmania parasite growth and survival","Metabol
ism of steroid hormones","Class A/1 (Rhodopsin-like receptors)","Retinoid metabolism and transport","Transcriptional regulation by RUNX1",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migratio
n","Synthesis of bile acids and bile salts","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX
)","Post NMDA receptor activation events","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Pregnenolone biosynthesis","Peptide ligand-binding receptors","Regula
tion of pyruvate dehydrogenase (PDH) complex","Eicosanoid ligand-binding receptors","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","CYP2E1 reactions","Synthesi
s of bile acids and bile salts via 27-hydroxycholesterol","MAP kinase activation","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated o
r N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines production","Prostano
id ligand receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKR1B1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{J012337,SR-01000075237-2,SR010000752372,sulindac,Clinoril,38194-50-2,38194502,Arthrocine,Sulindaco,Sulindacum,Aflodac,"Sulindac sulfoxide",Sulreuma,Mobilin,"cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl
)benzylidene)indene-3-acetic acid","cis5Fluoro2methyl1((pmethylsulfinyl)benzylidene)indene3acetic acid",CHEBI:9352,"MK 231",Algocetil,A,T0459,SAM002554933,1500556,Prestw-73,Sulindac,CPD000326718,SULIN
DAC}

> <pdid>
PD001740

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{1548887}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 23  0  0  0  0            999 V2000
   11.4915   -1.5060    0.0000 H   0  3
    8.9915   -1.5060    0.0000 Cl  0  5
   -2.6041   -2.9866    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 N   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5030    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
   -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
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 C   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    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
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  7 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  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14372

> <plate>
PLATE 001

> <well>
D6

> <supplier_cmpd_name>
Fluoxetine

> <ctcr_id>
5037

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2

> <pd_targets>
{SLC6A4,ACHE,HTT,CYP2C19,ADRA1A,ADRA1B,ADRA1D,SLC6A3,ALB,HRH3,SLC6A2,HTR1A,HTR1B,HTR1D,HTR1F,KCNH2,KCNJ6,HTR2C,SLC29A4,NET,LMNA,SIGMAR1,HTR2B,ADRA2A,ADRA2B,ADRA2C,HTR2A,KCNC1,HTR6,KMT2A,MEN1,FTL,PMP22
,HPGD,GMNN,CYP3A4,CHRM5,KCNK2,MTOR,CHRM3,CACNA1C,CYP2D6,CHRM1,ANO1,CHRNA2,CHRNA3,CHRNB4,APEX1,AMPC,ALDH1A1,KDM4E,LEF,RORC,TP53,TSHR,CYP2C9,CYP1A2,NFKB1,ALOX15,THPO,HRH1,MAPK1,ARRB2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family",Enzyme,"Unclassified protein","Membrane receptor","Secreted protein","Ion ch
annel","Other nuclear protein","Epigenetic regulator",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel",Reader,Kinase,"Other ion channel","Ligand-gated ion 
channel","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Potassium channels",Bromodomain,"Cytochrome P450 family 3","Protein Kinase","Voltage-gated calcium channel","Chloride cha
nnel","Nicotinic acetylcholine receptor","Cytochrome P450 family 2C","Monoamine receptor","Voltage-gated potassium channel","Inwardly rectifying potassium channel","SLC28 and SLC29 families of nucleos
ide transporters","Cytochrome P450 family 3A","Two-pore domain potassium channel","Atypical protein kinase group","Cytochrome P450 family 2D","Calcium-activated chloride channel","Nicotinic acetylchol
ine receptor alpha subunit","Nicotinic acetylcholine receptor beta subunit","Cytochrome P450 2C19","Adrenergic receptor","Histamine receptor","Serotonin receptor","SLC29 Facilitative nucleoside transp
orter family","Cytochrome P450 3A4","Acetylcholine receptor","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Atypical protein kinase FRAP subfamily","Transcription factor","Other cytosoli
c protein",Oxidoreductase,Eraser,Protease,"Nuclear receptor","Lysine demethylase","Metallo protease","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 1
","Jumonji domain-containing","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Cytochrome P450 family 1A","CMGC protein kinase group","Metallo protea
se M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily",Enzymes,Receptors,"Ion channels","Other protein targets","Acetylcholine 
turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Sigma receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Other ion channels","Ligand-gated ion channels","
CYP2 family: drug metabolising subset","Histamine receptors","Potassium channels","5-Hydroxytryptamine receptors","SLC28 and SLC29 families of nucleoside transporters","Prostaglandin synthases","CYP3 
family",Adrenoceptors,"Acetylcholine receptors (muscarinic)",Atypical,"Voltage-gated calcium channels","Chloride channels","Nicotinic acetylcholine receptors","Voltage-gated potassium channels","Inwar
dly rectifying potassium channels","SLC29 family","Two P domain potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Calcium activated chloride channel","FRAP subfamily
","Chromatin modifying enzymes","Nuclear hormone receptors","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","CYP1 family",Lipoxygenases,"CMGC: Con
taining CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter clearance","Serotonin clearance from the synaptic cleft",Metabolism,"Gene expression (Transcription)",Disease,"Signal Trans
duction","Muscle contraction","Transport of small molecules","Cell Cycle","Vesicle-mediated transport","Developmental Biology","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxid
ations","Disorders of transmembrane transporters","Signaling by GPCR","Cardiac conduction","SLC-mediated transmembrane transport",Mitotic,"Infectious disease","Potassium Channels","Membrane Traffickin
g","Nervous system development","Ion channel transport","Phospholipid metabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","SLC transporter disorders","Metabolism of 
steroids","GPCR ligand binding","Phase 3 - rapid repolarisation","Neurotransmitter receptors and postsynaptic signal transmission","Transport of vitamins",nucleosides,"and related molecules","M Phase"
,"SARS-CoV Infections","Voltage gated Potassium channels","Leishmania infection","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of
 specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Tandem pore domain potassium channels","Axon guidance","Stimuli-sensing channels","Glycerophospholipid biosynthesis"
,"Transcriptional Regulation by MECP2","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Bile acid and bile salt metabolism","Class A/1 
(Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","GABA receptor activation","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane"
,"Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","G1/S Transition"
,"TWIK related potassium channel (TREK)","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth","Acetylcholine binding and downstream events","Synthesis of PC","Regulation of MEC
P2 expression and activity",Xenobiotics,"Recycling of bile acids and salts","Amine ligand-binding receptors","GABA B receptor activation","Mitotic Anaphase","Anti-inflammatory response favouring Leish
mania parasite infection","Biosynthesis of D-series resolvins","Activation of the pre-replicative complex","Biosynthesis of maresins","Regulation of TP53 Activity","NCAM1 interactions","Postsynaptic n
icotinic acetylcholine receptors","CYP2E1 reactions","Histamine receptors","Activation of GABAB receptors","Serotonin receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory 
cytokines production","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Highly calcium permeable postsynaptic nico
tinic acetylcholine receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","DNA Repair","Im
mune System",Hemostasis,"Base Excision Repair","Cell Cycle Checkpoints","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Innate Immune System","Resolution of Ab
asic Sites (AP sites)","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Toll-like Receptor Cascades","Resolut
ion of AP sites via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage 
checkpoint","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response 
and Cell Migration","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Stabilization of p53","Aromatic amines 
can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Autodegradation of the
 E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANO1,HTR2B,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{"FLUOXETINE HYDROCHLORIDE",56296-78-7,56296787,"Fluoxetine Hcl",Prozac,59333-67-4,59333674,Sarafem,"Fluoxetine (hydrochloride)",Fluoxeren,Adofen,Fluctin,Lovan,Fluctine,Fluoxac,Fludac,Fluxil,Fontex,"L
Y 110140",LY-110140,LY110140,MFCD00214288,Reconcile,Self,T0450,T0450L,S1333,SAM002589965,1504173,Prestw-511,Fluoxetine,"Fluoxetine hydrochloride","Fluoxetine HCl",CPD000058452,FLUOXETINE}

> <pdid>
PD004343

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

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

> <pubchem_cids>
{62857,657320,11824156}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    4.1718    0.3758    0.0000 N   0  0
    3.1497   -0.7220    0.0000 C   0  0
    3.5898   -2.1560    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   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
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   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
  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  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  4  1  0
 19 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14373

> <plate>
PLATE 001

> <well>
D7

> <supplier_cmpd_name>
Oxcarbazepine

> <ctcr_id>
249

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)N1c2ccccc2CC(=O)c3ccccc13

> <pd_targets>
{KMT2A,ALD,BLM,FFP,CYP3A4,MAPT,KDM4E,NS1,MEN1,ALDH1A1,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,SCN1B,SCN2B,SCN3B,SCN4B}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel",Reader,Transferase,"Cytochrome P450",Eraser,Oxidoreductase,"Voltage-gated ion channel",Bromodomain,"Cytoch
rome P450 family 3","Lysine demethylase","Voltage-gated sodium channel","Cytochrome P450 family 3A","Jumonji domain-containing","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","2.1.1.43 Histone methyltransferases (HMTs)","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair",Metabolism,"Neuronal System","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Metabolism of lipids","Transmission across Chemical Syn
apses","Biological oxidations","Generic Transcription Pathway","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signa
l transmission","Phase I - Functionalization of compounds","Transcriptional regulation by RUNX1","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-deri
ved SPMs","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","HDR through Homologous Rec
ombination (HRR)","Biosynthesis of maresins","Post NMDA receptor activation events","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of N
MDARs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{OXCARBAZEPINE,28721-07-5,28721075,Trileptal,Oxcarbamazepine,Oxcarbazepina,Oxcarbazepinum,"10-Oxo-10,11-dihydro-5H-dibenzo(b,f)azepine-5-carboxamide","10Oxo10,11dihydro5Hdibenzo(b,f)azepine5carboxamid
e","GP 47680",5-oxo-6H-benzo(b)(1)benzazepine-11-carboxamide,5oxo6Hbenzo(b)(1)benzazepine11carboxamide,KIN-493,KIN493,GP-47680,GP47680,10,11-Dihydro-10-oxo-5H-d,11Dihydro10oxo5Hd,T0440,SAM001246754,15
04243,Prestw-1156,Oxcarbazepine,CPD000048684}

> <pdid>
PD001213

> <targets>
{Apoptosis,Sodium Channel}

> <classes>
{antipsychotic,Apoptosis,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{34312}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 48 50  0  0  0  0            999 V2000
   30.8551   -0.9588    0.0000 O   0  0
   -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
   11.9389    2.7573    0.0000 C   0  0
   12.7219    1.4779    0.0000 N   0  0
   13.8166    0.6568    0.0000 C   0  0
   13.1598   -0.6386    0.0000 C   0  0
   12.0103   -1.3319    0.0000 C   0  0
   12.9773    0.0000    0.0000 C   0  0
   14.7654    0.0000    0.0000 C   0  0
   15.7141   -0.8028    0.0000 C   0  0
   15.4587    0.6933    0.0000 C   0  0
   16.4820   -2.0798    0.0000 O   0  0
   17.9827   -2.0555    0.0000 C   0  0
   18.7111   -0.7443    0.0000 O   0  0
   18.7549   -3.3425    0.0000 C   0  0
   18.0233   -4.6529    0.0000 C   0  0
   16.5235   -4.6756    0.0000 O   0  0
   20.2555   -3.3181    0.0000 C   0  0
   21.0291   -4.6033    0.0000 C   0  0
   22.5289   -4.5759    0.0000 C   0  0
   23.2551   -3.2634    0.0000 C   0  0
   22.4815   -1.9783    0.0000 C   0  0
   20.9818   -2.0056    0.0000 C   0  0
   27.0551    0.5412    0.0000 O   0  0
   27.0551   -0.9588    0.0000 S   0  0
   25.7558   -1.7084    0.0000 O   0  0
   28.3543   -1.7084    0.0000 O   0  0
   27.0551   -2.4588    0.0000 O   0  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
  8  9  1  0
  9 10  1  0
 10  4  1  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
 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
 23 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  0
 29 30  1  0
 30 31  1  0
 31 25  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
 44 45  1  0
 45 46  2  0
 45 47  2  0
 45 48  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14374

> <plate>
PLATE 001

> <well>
D8

> <supplier_cmpd_name>
Atropine sulfate monohydrate

> <ctcr_id>
660

> <supplier_cmpd_id>
.

> <smiles>
O.CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3.CN4C5CCC4CC(C5)OC(=O)C(CO)c6ccccc6.OS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Atropine sulfate monohydrate",CHEMBL4303419,DTXSID3040724,HMS3713B12,5908-99-6,5908996,"5908 99 6",AKOS015895631,CCG-220565,CCG220565,"CCG 220565",Prestw-565}

> <pdid>
PD002296

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{66509063}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
    7.6894   -1.1361    0.0000 Cl  0  5
    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 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
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  3
   -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
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  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  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
 10 21  1  0
 21 22  2  0
 22  7  1  0
M  CHG  2   1  -1  15   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14375

> <plate>
PLATE 001

> <well>
D9

> <supplier_cmpd_name>
Pramoxine hydrochloride

> <ctcr_id>
2926

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pramoxine hydrochloride",637-58-1,637581,"Pramoxine HCl","Pramocaine hydrochloride","Prax Lotion","Pramocaine (hydrochloride)","Morpholine, 4-(3-(4-butoxyphenoxy)propyl)-, hydrochloride","Morpholine
, 4(3(4butoxyphenoxy)propyl), hydrochloride",UNII-88AYB867L5,UNII88AYB867L5,4-(3-(4-butoxyphenoxy)propyl)mor,4(3(4butoxyphenoxy)propyl)mor,1501139,Prestw-716,"PRAMOXINE HYDROCHLORIDE"}

> <pdid>

> <targets>
{Others}

> <classes>
{anesthetic (topical),Others}

> <pubchem_cids>
{73957,517298,657208,57425260}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 16  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 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 N   0  3
    0.0000   -3.0000    0.0000 O   0  5
    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  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
  8  2  1  0
  8  9  1  0
  4 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
M  CHG  2   8   1   9  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14376

> <plate>
PLATE 001

> <well>
D10

> <supplier_cmpd_name>
Minoxidil

> <ctcr_id>
2865

> <supplier_cmpd_id>
.

> <smiles>
Nc1cc(nc(N)[n+]1[O-])N2CCCCC2

> <pd_targets>
{TSHR,CYP1A2,LEF,FFP,KCNJ8,KCNJ11,ABCC9,KCNJ1,PTGS1,ADRA1A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450",Protease,Transferase,"Voltage-gated ion channel",Oxidoreductase,"Peptide receptor (family A GPCR)","Cy
tochrome P450 family 1","Metallo protease","Potassium channels","Small molecule receptor (family A GPCR)","Glycohormone receptor","Cytochrome P450 family 1A","Metallo protease MAE clan","Inwardly rect
ifying potassium channel","Monoamine receptor","Cytochrome P450 1A1","Metallo protease M34 family","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Eicosanoid turnover","Glycoprotein hormone receptors","CYP1 family","Potassium channels"
,Cyclooxygenase,Adrenoceptors,"Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Disease,Metabolism,"Neuronal System","Signal Transduction","Infectious disease","Biological oxidations","Potassium Channels","Disorders of transmembrane transporters","Metabolism of lipids","Signalin
g by GPCR","Leishmania infection","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","Inwardly rectifying K+ channels","ABC transporter disorders","Fatty acid metaboli
sm","GPCR ligand binding","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax toxins","ATP sensitive Potassium channels","Defective
 ABCC8 can cause hypo- and hyper-glycemias","Potassium transport channels","Arachidonic acid metabolism","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasit
e infection",Xenobiotics,"Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-h
ydroxylated or N-dealkylated by CYP1A2",Adrenoceptors}

> <broad_targets>
{ABCC9,KCNJ1,KCNJ10,KCNJ11,KCNJ8,PTGS1}

> <broad_moa>
{"KATP activator","Kir6 channel (KATP) activator",vasodilator}

> <synonyms>
{minoxidil,38304-91-5,Rogaine,Loniten,Regaine,Minoximen,Theroxidil,Lonolox,U-10858,"6-(1-Piperidinyl)-2,4-pyrimidinediamine 3-oxide","2,4-Pyrimidinediamine, 6-(1-piperidinyl)-, 3-oxide",C9H15N5O,3-hyd
roxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine,CHEBI:6942,"6-(piperidin-1-yl)pyrimidine-2,4-diamine 3-oxide",Tricoxidil,"6-Amino-1,2-dihydro-1-hydroxy-2-imino-4-piperidinopyrimidine",Alopexil,Alostil,
MFCD00063409,Minodyl,MLS000028566,Normoxidil,CHEMBL1372483,"6-(1-piperidinyl)-2,4-pyrimidinediamine-3-oxide","Minossidile (Italian)","Minoxidilum (INN-Latin)",NCGC00015673-08,Minoxidilum,SMR000058963,
CAS-38304-91-5,Apo-Gain,DSSTox_CID_20685,DSSTox_RID_79541,"6-Piperidin-1-ylpyrimidine-2,4-diamine 3-oxide",DSSTox_GSID_40685,RiUP,"2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate",Neoxidil,"Avac
or and Mintop","2,6-diamino-4-piperidylpyrimidin-1-ol",SMR000326812,"Loniten (TN)","Rogaine (TN)","Riup (TN)","2,4-Diamino-6-piperidinopyrimidine 3-oxide",SR-01000075331,SR-05000001479,"3-oxido-6-pipe
ridin-1-ylpyrimidin-3-ium-2,4-diamine","U-10,858",Kopdil,"Regaine For Men","Minoxidil,(S)","Regaine For Women",UNII-5965120SH1,Prestwick_521,3-hydroxy-2-imino-6-(1-piperidyl)pyrimidin-4-amine,TM-160,"
Men''''s Rogaine","Women''''s rogaine",6-amino-2-imino-4-(piperidin-1-yl)pyrimidin-1(2H)-ol,"Rogaine Extra Strength",pyrimidin-1(2H)-ol,Spectrum_000969,Tocris-0583,"Minoxidil Extra Strength",regid8555
72,Opera_ID_1150,Prestwick0_000020,Prestwick1_000020,Prestwick2_000020,Prestwick3_000020,Spectrum2_001053,Spectrum3_000509,Spectrum4_000063,Spectrum5_001299,Lopac-M-4145,M1389,CHEMBL802,"M 4145","Mino
xidil (JAN/USP/INN)",CBiol_001798,Lopac0_000786,SCHEMBL29698,BSPBio_000059,BSPBio_001385,BSPBio_002037,KBioGR_000105,KBioGR_000585,KBioSS_000105,KBioSS_001449,MLS000859953,MLS001077294,DivK1c_000160,S
CHEMBL232565,SPECTRUM1500415,SPBio_001006,SPBio_001980,BPBio1_000065,CHEMBL609587,GTPL4254,"Minoxidil, >=99 (TLC)",SGCUT00112,ZINC1735,DTXSID9040685,BCBcMAP01_000193,BDBM81463,CHEBI:92128,HMS500H22,KB
io1_000160,KBio2_000105,KBio2_001449,KBio2_002673,KBio2_004017,KBio2_005241,KBio2_006585,KBio3_000209,KBio3_000210,KBio3_001537,NINDS_000160,BCPP000162,Bio1_000084,Bio1_000573,Bio1_001062,Bio2_000105,
Bio2_000585,HMS1361F07,HMS1568C21,HMS1791F07,HMS1920P03,HMS1989F07,HMS2089L08,HMS2091F20,HMS2095C21,HMS2233E04,HMS2235N21,HMS3259P21,HMS3262M14,HMS3266O06,HMS3371E15,HMS3372M19,HMS3402F07,HMS3411G16,H
MS3675G16,HMS3712C21,Pharmakon1600-01500415,ACT04612,BCP01409,CAS_4201,HY-B0112,NSC_4201,to_000070,ZINC6507066,Tox21_110193,Tox21_500786,3853AH,BDBM50237593,CCG-40112,NSC757106,s1383,SBB056986,STL4532
11,AKOS015920078,AKOS016339636,Tox21_110193_1,6-amino-2-imino-4-(piperidin-1-yl),AC-5271,BCP9000929,CCG-220020,CS-1867,DB00350,GS-3605,KS-5164,LP00786,NC00686,NSC-757106,SDCCGSBI-0050764.P005,IDI1_000
160,IDI1_033855,SMP1_000192,NCGC00015673-01,NCGC00015673-02,NCGC00015673-03,NCGC00015673-04,NCGC00015673-05,NCGC00015673-06,NCGC00015673-07,NCGC00015673-09,NCGC00015673-10,NCGC00015673-11,NCGC00015673
-13,NCGC00015673-20,NCGC00018278-01,NCGC00018278-02,NCGC00018278-03,NCGC00018278-04,NCGC00024666-01,NCGC00024666-02,NCGC00024666-03,NCGC00024666-04,NCGC00024666-05,NCGC00024666-06,NCGC00024666-07,NCGC
00024666-08,NCGC00179672-01,NCGC00261471-01,H766,SBI-0050764.P004,AB0013244,AB0093459,"2,6-Diamino-4-piperidinopyrimidine 1-Oxide",5965120SH1,AB00513797,EU-0100786,FT-0620793,ST50993884,D00418,J10235,
M-7481,U10858,"6-(1-Piperidinyl)-2,4-pyrimidinediamine3-oxide",AB00052047-08,AB00052047_09,AB00052047_10,AB00513797-02,NC1=CC(=N/C(/N1O)=N/(H))N1CCCCC1,102666-EP2272841A1,102666-EP2281816A1,102666-EP2
301936A1,304M915,A824098,Q424165,"2,4-diamino-6-(1-piperidinyl)-pyrimidine-3-oxide",Q-201408,SR-01000075331-1,SR-01000075331-3,SR-01000075331-5,SR-05000001479-1,SR-05000001479-2,3-hydroxy-2-imino-6-(1
-piperidinyl)-4-pyrimidinamine,BRD-K06902185-001-05-2,BRD-K06902185-001-10-2,BRD-K14888893-001-02-3,"Minoxidil, British Pharmacopoeia (BP) Reference Standard",Z1541638524,"Minoxidil, European Pharmaco
poeia (EP) Reference Standard",2-azanylidene-3-oxidanyl-6-piperidin-1-yl-pyrimidin-4-amine,"6-amino-1,2-dihydro-1-hydroxy-2-imino-4-piperidino-pyrimidine","Minoxidil, United States Pharmacopeia (USP) 
Reference Standard","6-amino-2-imino-4-(piperidin-1-yl)-1,2-dihydropyrimidin-1-ol",1500415,MINOXIDIL}

> <pdid>
PD002726

> <targets>
{}

> <classes>
{antihypertensive,"antialopecia agent"}

> <pubchem_cids>
{4201}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14377

> <plate>
PLATE 001

> <well>
D11

> <supplier_cmpd_name>
Pasiniazid

> <ctcr_id>
6510

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 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
    2.5972    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
    0.0000    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
   -2.6003    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
   -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
  -15.5995    1.4746    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
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  3  1  0
 12 13  2  0
  9 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 24  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14378

> <plate>
PLATE 001

> <well>
E2

> <supplier_cmpd_name>
Idebenone

> <ctcr_id>
6287

> <supplier_cmpd_id>
.

> <smiles>
COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCCO

> <pd_targets>
{LMNA,RORC,MAPT,TGR,FTL,MAPK1,SIRT2,ALD,HTT,CYP2C9,CYP2D6,CYP3A4,CYP2C19}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor","Other cytosolic protein",Enzyme,"Unclassified protein","Epigenetic regulator","Nuclear receptor",Kinase,Eraser,"Cytochrome P450",Transferase,"Nuclear h
ormone receptor subfamily 1","Protein Kinase","Histone deacetylase","Cytochrome P450 family 2","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","HD
AC class III","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome 
P450 2C9","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Cytochrome P450","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","3.5.1.- Histone deacetylases (HDACs)","CYP2 family: drug metabolising subset","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Neuronal System","Vesicle-mediated transport","Immune System",Metabolism,Mitotic,"RNA Polymerase II Transcription","Transmission across Chemical Synaps
es","Membrane Trafficking","Innate Immune System","Biological oxidations","Metabolism of lipids","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmiss
ion","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic Metaphase and A
naphase","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regul
ation by MECP2","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation
 events","MyD88 cascade initiated on plasma membrane","Regulation of MECP2 expression and activity",Xenobiotics,"Biosynthesis of maresins","Nuclear Envelope (NE) Reassembly","Activation of AMPK downst
ream of NMDARs","MAP kinase activation","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases",
"ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel modulator"}

> <synonyms>
{idebenone,58186-27-9,58186279,Idebenona,Idebenonum,"CV 2619","2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione","2(10hydroxydecyl)5,6dimethoxy3methylcyclohexa2,5diene1,4dione",
CV-2619,CV2619,UNII-HB6PN45W4J,UNIIHB6PN45W4J,"BRN 2001459",CHEBI:31687,"2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-p-benzoquinone","2(10Hydroxydecyl)5,6dimethoxy3methylpbenzoquinone",2-(10,2(10,T0412
,SAM001246700,Prestw-1288,Idebenone,CPD000466364}

> <pdid>
PD000297

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3686}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 31  0  0  0  0            999 V2000
    8.9990    0.3638    0.0000 Cl  0  5
    6.4983   -0.7520    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4975   -2.2518    0.0000 C   0  0
    3.8990   -0.7508    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
   -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 O   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 N   0  3
  -10.4029    2.9841    0.0000 C   0  0
   -9.1027    2.2366    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
   -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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 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 20  1  0
 20 21  1  0
 20 22  1  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
 13 30  1  0
 30 31  2  0
 31 10  1  0
M  CHG  2   1  -1  20   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14379

> <plate>
PLATE 001

> <well>
E3

> <supplier_cmpd_name>
Benzethonium chloride

> <ctcr_id>
5464

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

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

> <pdid>
PD013208

> <targets>
{nAChR}

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

> <pubchem_cids>
{8478}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 31  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 O   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
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -6.4842    5.2598    0.0000 C   0  0
   -6.4790    6.7598    0.0000 C   0  0
   -1.2990    0.7500    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
   -2.6078   -5.9988    0.0000 O   0  0
   -2.6109   -7.4988    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
  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
 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  3  0
 12 22  2  0
 22  8  1  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14380

> <plate>
PLATE 001

> <well>
E4

> <supplier_cmpd_name>
Erlotinib

> <ctcr_id>
2421

> <supplier_cmpd_id>
.

> <smiles>
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC

> <pd_targets>
{PIP4K2C,ERBB2,BRAF,EGFR,JAK2,FLT3,FLT4,FRK,CSNK1D,TUBA1A,MET,AURKC,FLT1,RPS6KA4,ABL1,ABL2,BLK,STK10,GAK,ALK,DMPK,COQ8A,CDC42BPG,PDGFRB,MAP2K5,EPHA7,KIT,EIF2AK4,RET,ULK3,MAP3K2,LTK,TYRO3,JAK3,SYK,EPHA
3,TIE1,MAPK4,PDGFRA,CIT,FGR,LYN,TNNI3K,LCK,MYLK2,RIPK2,BMP2K,COQ8B,ERBB4,KDR,EPHA6,PKN2,SRC,AAK1,MAP3K3,SBK1,YES1,CSNK1E,CAMK2D,ERBB3,EPHB6,STK17B,CSK,EPHB4,MKNK2,MAPK9,SRPK3,MAP3K19,SLK,AURKA,AURKB,A
XL,HIPK4,GRK4,DDR1,STK17A,LRRK2,CYP3A4,MKNK1,MAPK10,STK36,EPHA8,TNK1,HCK,PLK4,MERTK,TNIK,TXK,TTK,LMNA,MINK1,SLCO2B1,DAPK3,TYK2,TBK1,DYRK2,PTK2,ABCG2,EIF2AK2,SIK2,RIPK4,EPHB1,EPHA5,ABCC2,ABCB1,RAF1,FGF
R2,PRKD2,SLC22A1,SLCO1B3,SLCO1B1,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein","Other nuclear protein",Transporter,"Transcription factor",Transferase,Kinase,"Cytochrome P450","Electrochemical transporter","Primary active transp
orter","Nuclear receptor","Protein Kinase","Cytochrome P450 family 3","SLC superfamily of solute carriers","ATP-binding cassette","Nuclear hormone receptor subfamily 1","TK protein kinase group","TKL 
protein kinase group","CK1 protein kinase group","Other protein kinase group","AGC protein kinase group","STE protein kinase group","Atypical protein kinase group","CMGC protein kinase group","CAMK pr
otein kinase group","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","ABCG subfamily","ABCC subfamily","ABCB subfamily","SLC22 family of organic cation and an
ion transporters","Nuclear hormone receptor subfamily 1 group I","Tyrosine protein kinase EGFR family","TKL protein kinase RAF family","Tyrosine protein kinase JakA family","Tyrosine protein kinase PD
GFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src family","CK1 protein kinase CK1 family","Tyrosine protein kinase Met family","Other protein kinase AUR family","AGC prot
ein kinase RSK family","Tyrosine protein kinase Abl family","STE protein kinase STE20 family","Other protein kinase NAK family","TKL protein kinase STKR family","AGC protein kinase DMPK family","STE p
rotein kinase STE7 family","Tyrosine protein kinase Eph family","Other protein kinase PEK family","Tyrosine protein kinase Ret family","Other protein kinase ULK family","STE protein kinase STE11 famil
y","Tyrosine protein kinase Alk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Tie family","CMGC protein kinase MAPK family","TKL protein ki
nase MLK family","CAMK protein kinase MLCK family","TKL protein kinase RIPK family","Atypical protein kinase ABC1 family","AGC protein kinase PKN family","Other protein kinase NKF1 family","CAMK prote
in kinase CAMK2 family","CAMK protein kinase DAPK family","Tyrosine protein kinase Csk family","CAMK protein kinase MAPKAPK family","CMGC protein kinase SRPK family","CMGC protein kinase DYRK family",
"AGC protein kinase GRK family","Tyrosine protein kinase DDR family","TKL protein kinase LRRK family","Cytochrome P450 3A4","Tyrosine protein kinase Ack family","Other protein kinase PLK family","Tyro
sine protein kinase Tec family","Other protein kinase TTK family","Other protein kinase IKK family","Tyrosine protein kinase Fak family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase FGF
R family","CAMK protein kinase PKD family","Nuclear hormone receptor subfamily 1 group I member 2","AGC protein kinase MSK subfamily","STE protein kinase SLK subfamily","TKL protein kinase STKR Type 1
 subfamily","AGC protein kinase GEK subfamily","Other protein kinase GCN2 subfamily","STE protein kinase MEKK2","CMGC protein kinase ERK3","AGC protein kinase CRIK subfamily","TKL protein kinase HH498
 subfamily","Atypical protein kinase ABC1-A subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase HIPK subfamily","AGC protein kinase GRK subfamily","
STE protein kinase MSN subfamily","CMGC protein kinase Dyrk2 subfamily","Other protein kinase PKR","CAMK protein kinase QIK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors",Tubulins,"Cytochrome P450","SLC superfamily of solute carriers","ATP-binding cassette transporter f
amily","Nuclear hormone receptors","Lipid modifying kinases","Receptor kinases","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile
 20 kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","CYP3 family","SLCO family of organic anion transporting polypeptides","ABCG 
subfamily","ABCC subfamily","ABCB subfamily","SLC22 family of organic cation and anion transporters","1I. Vitamin D receptor-like receptors","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-
kinase family)","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Casein kinase 1 (CK1) family","Other protein kinases","RSK family","STE20 family","DMPK family","ABC1 family","STE7 family","STE11 fa
mily","Mitogen-activated protein kinases (MAP kinases)","Myosin Light Chain Kinase (MLCK) family","Protein kinase N (PKN) family","CAMK2 family","Death-associated kinase (DAPK) family","MAPK-Activated
 Protein Kinase (MAPKAPK) family","SRPK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","G protein-coupled receptor kinases (GRKs)","CAMK-like (CAMKL) family","P
rotein kinase D (PKD) family","Organic cation transporters (OCT)","Receptor tyrosine kinases (RTKs)","RAF family","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","MSK subfamily","
SLK subfamily","Numb-associated kinase (NAK) family","GEK subfamily","ABC1-B subfamily","PEK family","Unc-51-like kinase (ULK) family","ERK subfamily","Other DMPK family kinases","Mixed Lineage Kinase
 (MLK) family","Receptor interacting protein kinase (RIPK) family","NAK family","NKF1 family","MKN subfamily","JNK subfamily","STE20 subfamily","HIPK subfamily","GRK4 subfamily","Leucine-rich repeat k
inase (LRRK) family","Polo-like kinase (PLK) family","MSN subfamily","TTK family","IKK family","Dyrk2 subfamily","QIK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Janus ki
nase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family","Type X RTKs: HGF (hepatocyte growth f
actor) receptor family","Abl family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIII RTKs: Ephrin receptor family","GCN2 subfamily","Type XIV RTKs: RET","Type XI RTKs: TAM 
(TYRO3-","AXL- and MER-TK) receptor family","Syk family","Type XII RTKs: TIE family of angiopoietin receptors","HH498 subfamily","Csk family","Type XVI RTKs: DDR (collagen receptor) family","Ack famil
y","Tec family","Fak family","Other PEK family kinases","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Developmental Biology","Signal Transduction","Cell Cycle",Disease,"Immune System","Vesicle-mediated transport","Muscle contraction","Cellular responses to external 
stimuli","Neuronal System","Extracellular matrix organization",Metabolism,Hemostasis,"Transport of small molecules","Programmed Cell Death","Metabolism of proteins","RNA Polymerase II Transcription","
Nervous system development","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR",Mitotic,"Intracellular signaling by second messengers","Infectious disease","Innate Immune System","Membrane Tr
afficking","Cardiac conduction","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","Signaling by Hedgehog","Cytokine Signaling in Immune 
system","MAPK family signaling cascades","Signaling by Rho GTPases","Transmission across Chemical Synapses","Non-integrin membrane-ECM interactions","Signaling by Non-Receptor Tyrosine Kinases","Metab
olism of lipids","Cell surface interactions at the vascular wall","SLC-mediated transmembrane transport",Apoptosis,"Abacavir transport and metabolism","Disorders of transmembrane transporters","Post-t
ranslational protein modification","Generic Transcription Pathway","Axon guidance","Signaling by NTRKs","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","Signaling by Insulin recept
or","Signaling by VEGF","PIP3 activates AKT signaling","Mitotic G2-G2/M phases","Leishmania infection","Neutrophil degranulation","trans-Golgi Network Vesicle Budding","Ion homeostasis","Signaling by 
KIT in disease","Response of EIF2AK4 (GCN2) to amino acid deficiency","Hedgehog 'on' state","Signaling by Interleukins","MAPK6/MAPK4 signaling","Signaling by PDGFR in disease","RHO GTPase Effectors","
HIV Infection","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Clathrin-mediated endocytosis","Oncogenic MAPK signaling","M Phase","Signaling by PTK6",
"Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by FGFR","Cellular Senescence","Fc epsilon receptor (FCERI) signaling","Transport of vitamins",nucleosides,"and related molecules
","Caspase activation via extrinsic apoptotic signalling pathway","Interferon Signaling","Abacavir transmembrane transport","Influenza Infection","ABC transporter disorders","MAPK1/MAPK3 signaling","S
ignaling by FGFR in disease","Sphingolipid metabolism","Transport of bile salts and organic acids","metal ions and amine compounds","Metabolism of steroids",SUMOylation,"Transcriptional Regulation by 
TP53","Semaphorin interactions","Signaling by NTRK1 (TRKA)","G alpha (q) signalling events","G1 Phase","Insulin receptor signalling cascade","VEGF ligand-receptor interactions","PTEN Regulation","G2/M
 Transition","L1CAM interactions","Parasite infection","Signaling by ROBO receptors","Transcriptional regulation by RUNX1","Golgi Associated Vesicle Biogenesis","Negative regulation of the PI3K/AKT ne
twork","EPH-Ephrin signaling","Drug resistance of KIT mutants","RET signaling","Interleukin-2 family signaling","Leishmania parasite growth and survival","Drug resistance of PDGFR mutants","RHO GTPase
s activate CIT","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","VEGFA-VEGFR2 Pathway","RHO GTPases activate PKNs","Carg
o recognition for clathrin-mediated endocytosis","Interleukin-1 family signaling","Signaling by RAS mutants","Mitotic Metaphase and Anaphase","G alpha (i) signalling events","PTK6 promotes HIF1A stabi
lization","Biosynthesis of DHA-derived SPMs","Signaling by FGFR4","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization","Transport of organic anions","Caspase activation via Depende
nce Receptors in the absence of ligand","Interferon alpha/beta signaling","Toll Like Receptor 4 (TLR4) Cascade","NS1 Mediated Effects on Host Pathways","Defective ABCC2 causes DJS","RAF/MAP kinase cas
cade","Signaling by FGFR2 in disease","Sphingolipid de novo biosynthesis","Organic cation/anion/zwitterion transport","Bile acid and bile salt metabolism","SUMO E3 ligases SUMOylate target proteins","
Regulation of TP53 Activity","Sema4D in semaphorin signaling","Signalling to ERKs","Gastrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","IRS-mediated signalling","VEGF
 binds to VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","Centrosome maturation","Recycling pathway of L1","Leishmania phagocytosis","Role of ABL in ROBO-SLIT sign
aling","RUNX1 regulates transcription of genes involved in BCR signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Signalling to ERK5","EPHA-mediated growth cone collapse","Dasatinib-resistan
t KIT mutants","Interleukin-15 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Imatinib-resistant PDGFR mutants","The role of Nef in HIV-1 replication and disease path
ogenesis","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","VEGFR2 mediated cell proliferation","Interleukin-1 signaling","EPHB-mediated forward signaling","Signalin
g downstream of RAS mutants","Mitotic Anaphase","Visual phototransduction","Biosynthesis of maresins","Negative regulation of FGFR4 signaling","Regulation of IFNA signaling","MyD88-independent TLR4 ca
scade","Inhibition of PKR","Negative regulation of MAPK pathway","FGFR2 mutant receptor activation","Organic cation transport","Recycling of bile acids and salts","SUMOylation of intracellular recepto
rs","Regulation of TP53 Activity through Acetylation","Sema4D induced cell migration and growth-cone collapse","Prolonged ERK activation events","EGFR Transactivation by Gastrin","PI3K Cascade","Loss 
of proteins required for interphase microtubule organization from the centrosome","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 syn
thesis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","Long-term potentiation","Signalling to RAS","CREB1 phosphorylation thr
ough NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids","The phototransduction cascade","Biosynthesis of maresi
n-like SPMs","Spry regulation of FGF signaling","Nef and signal transduction","Nuclear Envelope (NE) Reassembly","TRIF(TICAM1)-mediated TLR4 signaling","Negative feedback regulation of MAPK pathway","
Activated point mutants of FGFR2","PI5P Regulates TP53 Acetylation","ARMS-mediated activation","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MA
PK activation","p38MAPK events","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases",Inactivation,"recovery and regulation of the phototransdu
ction cascade","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{EGFR,NR1I2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{HMS3244N19,Erlotinib,183321-74-6,183321746,"N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine","N(3Ethynylphenyl)6,7bis(2methoxyethoxy)quinazolin4amine","Erlotinib free base","4-((3-Ethy
nylphenyl)amino)-6,7-bis(2-methoxyethoxy)quinazoline","4((3Ethynylphenyl)amino)6,7bis(2methoxyethoxy)quinazoline",OSI-774,OSI774,4-Quinazolinamine,4Quinazolinamine,N-(3-ethynylphenyl)-6,N(3ethynylphen
yl)6,7-bis(2-me,7bis(2me,T0373,S1023,Prestw-1242,"Erlotinib Hydrochloride",ERLOTINIB}

> <pdid>
PD003356

> <targets>
{EGFR(HER),EGFR}

> <classes>
{}

> <pubchem_cids>
{176870}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 24  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
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 C   0  0
   15.5036    3.3817    0.0000 O   0  0
   15.5062    1.8817    0.0000 C   0  0
   16.8068    1.1344    0.0000 O   0  0
   14.2075    1.1294    0.0000 C   0  0
   12.9062    1.8772    0.0000 C   0  0
   12.9062    3.3772    0.0000 C   0  0
   11.6072    4.1272    0.0000 C   0  0
   10.3081    3.3772    0.0000 C   0  0
   10.3082    1.8772    0.0000 C   0  0
   11.6072    1.1272    0.0000 C   0  0
   11.6041   -0.3737    0.0000 N   0  0
   10.3033   -1.1222    0.0000 C   0  0
   10.2980   -2.6223    0.0000 C   0  0
   11.5944   -3.3768    0.0000 Cl  0  0
    8.9964   -3.3678    0.0000 C   0  0
    7.7000   -2.6133    0.0000 C   0  0
    7.7051   -1.1133    0.0000 C   0  0
    9.0068   -0.3678    0.0000 C   0  0
    9.0119    1.1322    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  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
 15 16  1  0
 16 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  2  0
 23 17  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14381

> <plate>
PLATE 001

> <well>
E5

> <supplier_cmpd_name>
Diclofenac diethylamine

> <ctcr_id>
5338

> <supplier_cmpd_id>
.

> <smiles>
CCNCC.OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <pd_targets>
{NFO,AKR1C3,HIF1A,GAA,CYP2C9,PTGS1,CYP3A4,PTGS2,ALD,BLM,FTL,TSHR,PPARG,FABP1,TTR,UGT1A10,ABCB11,CXCL8,UGT1A1,ASIC3,TRPM3,AKR1B10,UGT1A6,UGT1A9,UGT1A7,ALB,FABP2,CACNA1C,TRPA1,SLC22A6,CXCR1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Membrane receptor","Auxiliary transport protein","Secreted protein",Transporter,"Ion channel",Hydrolase,"Cytochrome P450",Oxidoreductase,"Family 
A G protein-coupled receptor","Nuclear receptor","Fatty acid binding protein family",Transferase,"Primary active transporter","Ligand-gated ion channel","Voltage-gated ion channel","Electrochemical tr
ansporter","Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Acid-sensing ion channel","Voltage-ga
ted calcium channel","Transient receptor potential channel","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone recept
or subfamily 1 group C","ABCB subfamily","SLC22 family of organic cation and anion transporters","Chemokine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 
group C member 3","CXC chemokine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Eicosanoid turnover","3.2.1.- Glycosidases","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Fatty a
cid-binding proteins",Transthyretin,"ATP-binding cassette transporter family","UDP glucuronosyltransferases (UGT)","Ligand-gated ion channels","Voltage-gated ion channels","SLC superfamily of solute c
arriers","Prostaglandin synthases","CYP2 family: drug metabolising subset",Cyclooxygenase,"CYP3 family","Glycoprotein hormone receptors","1C. Peroxisome proliferator-activated receptors","ABCB subfami
ly","Acid-sensing (proton-gated) ion channels (ASICs)","Transient Receptor Potential channels","Voltage-gated calcium channels","SLC22 family of organic cation and anion transporters","Chemokine recep
tors","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli",Disease,"DNA Repair","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction","Transport of small molecules","Developme
ntal Biology","Metabolism of lipids","Cellular responses to stress","Diseases of metabolism","Biological oxidations","DNA Double-Strand Break Repair","Membrane Trafficking","Infectious disease","RNA P
olymerase II Transcription","Signaling by GPCR","Ion channel transport","Metabolism of vitamins and cofactors","Nervous system development","SLC-mediated transmembrane transport","Metabolism of steroi
ds","Cellular response to hypoxia","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",
"Homology Directed Repair","trans-Golgi Network Vesicle Budding","Leishmania infection","Generic Transcription Pathway","Regulation of lipid metabolism by PPARalpha","GPCR downstream signalling","Phas
e II - Conjugation of compounds","GPCR ligand binding","Metabolic disorders of biological oxidation enzymes","Stimuli-sensing channels","Metabolism of fat-soluble vitamins","Triglyceride metabolism","
Axon guidance","Transport of bile salts and organic acids","metal ions and amine compounds","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alp
ha","Glycogen storage diseases","Cytochrome P450 - arranged by substrate type","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","HDR through Homologo
us Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Transcriptional Regulation by MECP2","PPARA activates gene exp
ression","G alpha (i) signalling events",Glucuronidation,"Class A/1 (Rhodopsin-like receptors)","Defective UGT1A1 causes hyperbilirubinemia","TRP channels","Retinoid metabolism and transport","Triglyc
eride catabolism","NCAM signaling for neurite out-growth","Organic cation/anion/zwitterion transport","Synthesis of bile acids and bile salts","Glycogen storage disease type II (GAA)",Xenobiotics,"Syn
thesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishma
nia parasite infection","MECP2 regulates transcription factors","Visual phototransduction","Peptide ligand-binding receptors","Recycling of bile acids and salts","NCAM1 interactions","Organic anion tr
ansport","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-i
nflammatory cytokines production","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Chemokine receptors bind chemokines",
"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AKR1C3,ALOX5,ASIC1,ASIC3,KCNQ2,KCNQ3,PLA2G2A,PPARG,PTGS1,PTGS2,SCN4A}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"Diclofenac diethylamine",78213-16-8,78213168,"Diclofenac (diethylamine)",UNII-6TGQ35Z71K,UNII6TGQ35Z71K,6TGQ35Z71K,MFCD01862249,"2-(2-(2,6-dichloroanilino)phenyl)acetic acid;N-ethylethanamine","2(2(
2,6dichloroanilino)phenyl)acetic acid;Nethylethanamine","Diclofenac diethylammonium salt","Voltaren Emulgel (TN)","Diethylammonium Dicl",T0432,S3063,"Diclofenac Diethylamine"}

> <pdid>
PD009905

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{115087,13365607}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14382

> <plate>
PLATE 001

> <well>
E6

> <supplier_cmpd_name>
Amodiaquine hydrochloride

> <ctcr_id>
364

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  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
    3.8926   -3.7566    0.0000 O   0  0
    1.2948   -3.7516    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 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   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
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  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 11  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18  6  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14383

> <plate>
PLATE 001

> <well>
E7

> <supplier_cmpd_name>
Loxoprofen

> <ctcr_id>
10922

> <supplier_cmpd_id>
.

> <smiles>
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1

> <pd_targets>
{PTGS2,PTGS1,NFO,KMT2A}

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

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Chromatin modifying enzymes",Cyclooxygenase,"2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of lipids","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Generic Tran
scription Pathway","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Transcriptional regulation by RUNX1","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxan
es (TX)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor","prostanoid receptor antagonist"}

> <synonyms>
{68767-14-6,68767146,"2-(4-((2-Oxocyclopentyl)methyl)phenyl)propanoic acid","2(4((2Oxocyclopentyl)methyl)phenyl)propanoic acid",Loxoprofene,Loxoprofeno,Koloxo,Loxoprofenum,"Loxoprofen (INN)","2-(4-((2
-oxocyclopentyl)methyl)phenyl)propanoic acid","2(4((2oxocyclopentyl)methyl)phenyl)propanoic acid",UNII-3583H0GZAP,UNII3583H0GZAP,MFCD00864331,CHEMBL19299,3583H0GZ,T0463,Loxoprofen}

> <pdid>
PD001290

> <targets>
{COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{3965}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 21  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
    2.6004    2.9949    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0136    6.0070    0.0000 C   0  0
    0.0209    7.5070    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
    0.0000   -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
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19  3  1  0
 19 20  1  1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14384

> <plate>
PLATE 001

> <well>
E8

> <supplier_cmpd_name>
Salicoside

> <ctcr_id>
2134

> <supplier_cmpd_id>
.

> <smiles>
OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{EAD32BE1-198E-432C-9F44-DC0DC9A3305B,EAD32BE1198E432C9F44DC0DC9A3305B,salicin,138-52-3,138523,Salicoside,Salicine,D-(-)-Salicin,D()Salicin,"Salicyl alcohol glucoside",D-Salicin,DSalicin,"2-(Hydroxyme
thyl)phenyl beta-D-glucopyranoside","2(Hydroxymethyl)phenyl betaDglucopyranoside","Saligenin beta-D-glucopyranoside","Saligenin betaDglucopyranoside","alpha-Hydroxy-o-tolyl beta-D-glucopy","alphaHydro
xyotolyl betaDglucopy",T0443,1502255,SALICIN}

> <pdid>
PD001330

> <targets>
{COX}

> <classes>
{analgesic,antipyretic,Immunology/Inflammation}

> <pubchem_cids>
{439503}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 20  0  0  0  0            999 V2000
    8.8990   -1.1247    0.0000 H   0  3
    6.3990   -1.1247    0.0000 Cl  0  5
    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
    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
    2.6016    2.9971    0.0000 C   0  0
    1.3070    5.2494    0.0000 O   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
   -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
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6109   -7.4988    0.0000 C   0  0
   -3.9055   -5.2465    0.0000 C   0  0
  3  4  1  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
 10 12  2  0
  8 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14385

> <plate>
PLATE 001

> <well>
E9

> <supplier_cmpd_name>
Moxisylyte hydrochloride

> <ctcr_id>
612

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CC(C)c1cc(OC(C)=O)c(C)cc1OCCN(C)C

> <pd_targets>
{CYP2D6,PKM,HIF1A,ADRA2B,CHRM1,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2C,CYP1A2,BLM}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 
1","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 2D6","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","2.7.1.40 Pyruvate kinases","G protein-coupled receptors","CYP2 family: drug metabolising subset",Adrenoceptors,"Acetylcholine receptors (muscarinic)","CYP1 family
"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Signal Transduction","DNA Repair","Biological oxidations","Metabolism of carbohydrates","Cellular responses to stress","Signaling by GPCR","DNA Do
uble-Strand Break Repair","Phase I - Functionalization of compounds","Glucose metabolism","Cellular response to hypoxia","GPCR ligand binding","Homology Directed Repair","Cytochrome P450 - arranged by
 substrate type",Glycolysis,"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR) or Single Stra
nd Annealing (SSA)",Xenobiotics,"Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","CYP2E1 reactions",Adrenoceptors,"Muscarinic acetylcholine receptors","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{Arlitene,Carlytene,Vasoklin,Opilon,M-101,M101,"M 101","Moxisylyte HCl","WV 365",UNII-WK2KZM9V6X,UNIIWK2KZM9V6X,"UNII WK2KZM9V6X",WK2KZM9V6X,Enfrental,Limatene,"Moxisylyte hydrochloride (JAN)","5-(2-(
N,N-Dimethylamino)ethoxy)carvacrol acetate hydrochloride","5(2(N,NDimethylamino)ethoxy)carvacrol acetate hydrochloride","5 (2 (N,N Dimethylamino)ethoxy)carvacrol acetate hydrochloride","EINECS 213-519
-4","EINECS 2135194","EINECS 213 519 4",T0394,Prestw-42,"Moxisylyte hydrochloride","Moxisylyte hydrochoride"}

> <pdid>
PD009005

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{13758,6420039,657313}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 26  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 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
   -1.2947    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 N   0  0
    3.9117    8.2482    0.0000 C   0  0
    3.9148    9.7482    0.0000 C   0  0
    1.3140    8.2550    0.0000 C   0  0
    1.3187    9.7549    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  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  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
 14 17  1  0
 17 18  1  0
  8 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  6  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14386

> <plate>
PLATE 001

> <well>
E10

> <supplier_cmpd_name>
Dibucaine

> <ctcr_id>
796

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{CALM1,SCN10A,SCN5A}

> <broad_moa>
{"sodium channel blocker"}

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

> <pdid>
PD009977

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3025}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 13  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
    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
   -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  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14387

> <plate>
PLATE 001

> <well>
E11

> <supplier_cmpd_name>
Flopropione

> <ctcr_id>
6319

> <supplier_cmpd_id>
.

> <smiles>
CCC(=O)c1c(O)cc(O)cc1O

> <pd_targets>
{CYP3A4,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Cytochrome P450",Reader,"Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 3A","Cytochrome P450 3A4"}

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

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

> <broad_targets>
{HTR1A}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{2295-58-1,2295581,"2',4',6'-Trihydroxypropiophenone","2',4',6'Trihydroxypropiophenone",Phloropropiophenone,Cospanon,Phloropropionone,Propiophloroglucine,Flopropion,Argobyl,Chlonarin,Ecapron,Gasstenon
,Labroda,Labrodax,Supanate,Supazlun,1-(2,1(2,4,6-trihydroxyphenyl)propan-1-on,6trihydroxyphenyl)propan1on,T0525,1500629,Flopropione,FLOPROPIONE}

> <pdid>
PD001711

> <targets>
{5-HT Receptor,COMT}

> <classes>
{antispasmodic,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{3362}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 28  0  0  0  0            999 V2000
    7.5973   -3.3752    0.0000 H   0  3
    5.0973   -3.3752    0.0000 Cl  0  5
    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
   -2.5981    1.5000    0.0000 S   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 N   0  0
   -2.5950   -3.0008    0.0000 C   0  0
   -1.2942   -3.7494    0.0000 C   0  0
   -1.2911   -5.2502    0.0000 C   0  0
   -2.5901   -6.0004    0.0000 C   0  0
   -2.5900   -7.5004    0.0000 C   0  0
   -1.2910   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 N   0  0
    1.3070   -5.2503    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  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 10  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  1  0
 24 19  1  0
 24 25  1  0
 16 26  1  0
 26  8  1  0
 26 27  2  0
 27  5  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14388

> <plate>
PLATE 001

> <well>
F2

> <supplier_cmpd_name>
Thioridazine hydrochloride

> <ctcr_id>
103

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1

> <pd_targets>
{GMNN,ALDH1A1,STAT6,MAPT,LMNA,KMT2A,PIM1,MEN1,NPSR1,CYP3A4,RORC,KDM4E,PMP22,NFO,FFP,MAPK1,TP53,RAD52,ADRA1A,HTR2A,DRD5,HTR7,DRD2,PDR5,KCNH2,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,HTT,ALB,CHRM2,SCN1A,SCN2A
,SCN3A,CHRM5,HTR2C,DRD4,REP,CHRM4,CACNA1C,HRH1,CHRM1,DRD3,HTR6,KCNJ6,HTR1A,CHRM3,HTR2B,ABCB11,HTR1B,HTR1D,HTR1F,SIGMAR1,DRD1,PSMA6,EGFR,CYP2C19,SLC6A3,HRH2,OPRK1,SLC6A2,CYP1A2,CYP2D6,SLC6A4,SCN5A,MTOR
,FYN,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Other cytosolic protein","Other nuclear protein","Epigenetic regulator","Membrane receptor",Transporter,"Ion channel","Secreted protein",Oxidored
uctase,Reader,Kinase,"Family A G protein-coupled receptor","Cytochrome P450","Nuclear receptor",Eraser,Hydrolase,Transferase,"Voltage-gated ion channel","Primary active transporter","Electrochemical t
ransporter",Bromodomain,"Protein Kinase","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Lysine demethylase","Small molecule receptor (family A GP
CR)","Potassium channels","Voltage-gated sodium channel","Voltage-gated calcium channel","ATP-binding cassette","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 
1","CAMK protein kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","CMGC protein kinase grou
p","Monoamine receptor","Voltage-gated potassium channel","Inwardly rectifying potassium channel","ABCB subfamily","TK protein kinase group","Cytochrome P450 family 2C","SLC06 neurotransmitter transpo
rter family","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Atypical protein kinase group","CAMK protein kinase PIM family","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone rec
eptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Adrenergic receptor","Dopamine receptor","Serotonin receptor","Acetylcholine receptor","Histamine receptor","Tyrosine protein kin
ase EGFR family","Cytochrome P450 2C19","Opioid receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","CMGC protein kinase ER
K1","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels",Transporters,"Transcription factors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Nuc
lear hormone receptors","Voltage-gated ion channels","Anti-infective targets","ATP-binding cassette transporter family","Sigma receptors","Catalytic receptors","SLC superfamily of solute carriers","ST
AT transcription factors","2.1.1.43 Histone methyltransferases (HMTs)","CAMK: Calcium/calmodulin-dependent protein kinases","Neuropeptide S receptor","CYP3 family","1F. Retinoic acid-related orphans",
"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Adrenoceptors,"Dopamine receptors","5-Hydroxytryptamine receptors","Potassium channels","Acetylcholine receptors (musca
rinic)","Viral protein targets","Voltage-gated calcium channels","Histamine receptors","ABCB subfamily","Receptor kinases","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter fa
mily","Opioid receptors","CYP1 family","Voltage-gated sodium channels",Atypical,"PIM family","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Coronavirus (CoV) pro
teins","Inwardly rectifying potassium channels","TK: Tyrosine kinase","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","Receptor tyrosi
ne kinases (RTKs)","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Immune System","Neuronal System","Gene expression (Transcription)",Disease,"Developmental Biology","DNA Repair","Signal Transduction","Muscle contraction",Mitotic,"Biological
 oxidations","Innate Immune System","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Infect
ious disease","Metabolism of lipids","Nervous system development","Cell Cycle Checkpoints","DNA Double-Strand Break Repair","Signaling by GPCR","Cardiac conduction","Disorders of transmembrane transpo
rters","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","Cytosolic sensors of pathogen-associated DNA","Neurotransmitter receptors and postsynaptic signal transmission
","M Phase","Generic Transcription Pathway","FLT3 signaling in disease","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwan
n cell myelination","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Homology Directed Repair","GPCR ligand binding","Phase 3 - rapid repolarisation","Metabolism of steroids","SARS-CoV Inf
ections","Axon guidance","Regulation of mitotic cell cycle","GPCR downstream signalling","SLC transporter disorders","Neurotransmitter clearance","HIV Infection","G1/S Transition","Ethanol oxidation",
"STING mediated induction of host immune responses","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Signaling by FLT3 ITD
 and TKD mutants","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damag
e checkpoint","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Bile acid and bile salt metabo
lism","SARS-CoV-2 Infection","NCAM signaling for neurite out-growth","GABA receptor activation","Potential therapeutics for SARS","APC/C-mediated degradation of cell cycle proteins","G alpha (q) signa
lling events","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearan
ce from the synaptic cleft","L1CAM interactions","Transcriptional Regulation by TP53","Host Interactions of HIV factors","Activation of the pre-replicative complex","STAT6-mediated induction of chemok
ines","Post NMDA receptor activation events","Mitotic Anaphase","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","STAT5 activation downstream of FLT3 ITD mutants
","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","p53
-Dependent G1 DNA Damage Response","HDR through Single Strand Annealing (SSA)","Amine ligand-binding receptors","Regulation of MECP2 expression and activity","Recycling of bile acids and salts","SARS-
CoV-2 Genome Replication and Transcription","NCAM1 interactions","GABA B receptor activation","Synthesis of bile acids and bile salts","Activation of APC/C and APC/C:Cdc20 mediated degradation of mito
tic proteins","Gastrin-CREB signalling pathway via PKC and MAPK",Xenobiotics,"MECP2 regulates neuronal receptors and channels","Interaction between L1 and Ankyrins","Regulation of TP53 Activity","The 
role of Nef in HIV-1 replication and disease pathogenesis","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosy
nthesis of maresin-like SPMs","MAP kinase activation","Stabilization of p53",Adrenoceptors,"Serotonin receptors","Dopamine receptors","Muscarinic acetylcholine receptors","Replication of the SARS-CoV-
2 genome","Histamine receptors","Activation of GABAB receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","APC/C:Cdc20 mediated degradation of mitotic proteins","EGFR Tran
sactivation by Gastrin","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Regulation of TP53 Expression and Degradation","Nef and signal transduction","Initiation 
of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Inhibition  of voltage gated Ca2+ channels via Gbeta/gam
ma subunits","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
 degradation of Cyclin A","ERKs are inactivated"}

> <broad_targets>
{DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR2A,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW7,"Thioridazine hydrochloride",130-61-0,130610,"Thioridazine Hcl","Sonapax hydrochloride","Thioridazine chloride","Mellaril hydrochloride",Thioridazine.HCl,Aldazine,"USAF SZ-B","USAF SZB","USAF 
SZ-3","USAF SZ3","Thioridazine (hydrochloride)","Thioridazine-d3 Hydrochloride","Thioridazined3 Hydrochloride",ML,T0365,SAM002564240,1500575,Prestw-78,CPD000058380,"THIORIDAZINE HYDROCHLORIDE"}

> <pdid>
PD009853

> <targets>
{5-HT Receptor,Apoptosis,Autophagy,Bacterial,Dopamine Receptor}

> <classes>
{antipsychotic,Anti-infection,Apoptosis,Autophagy,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{66062,657213}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14389

> <plate>
PLATE 001

> <well>
F3

> <supplier_cmpd_name>
Sulfinpyrazone

> <ctcr_id>
6186

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
   -2.5987    1.5004    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    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6193    3.9803    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
    1.4846    7.2349    0.0000 S   0  0
    1.0630    8.6745    0.0000 N   0  0
    2.9422    6.8807    0.0000 O   0  0
    2.5203    8.3200    0.0000 O   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.0532    0.4604    0.0000 F   0  0
   -7.3276    3.0437    0.0000 F   0  0
   -7.9360    1.6729    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
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  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
 19 21  2  0
 19 22  2  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14390

> <plate>
PLATE 001

> <well>
F4

> <supplier_cmpd_name>
Celecoxib

> <ctcr_id>
1124

> <supplier_cmpd_id>
.

> <smiles>
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F

> <pd_targets>
{PTGS2,CA2,CA9,CA4,CA3,PTGS1,CA15,MTCA1,NCE103,LMNA,TSHR,CA1,CA7,PTGES,MT-CO2,CA14,CA12,CYP2C9,CA5A,CA6,CDC42,RAC1,CA13,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,MT-CO1,CA5B,
1272966,MTCA2,PGR,PDPK1,ALOX5,PDE5A,RAB2A,MAPK14,RAB7A,CYP3A4,EPHX2,ADRA2B,ADRB3,CACNA1C,SLC6A4,ADORA3,SLC6A2,SLC6A3,CYP2D6,CDH11}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Transporter,"Epigenetic regulator","Transcription factor","Ion channel",Oxidoreductase,Lyase,"Family A G protein-coupled receptor",Isomerase,"Primar
y active transporter","Cytochrome P450",Hydrolase,Eraser,Protease,"Nuclear receptor",Kinase,Phosphodiesterase,"Voltage-gated ion channel","Electrochemical transporter","Peptide receptor (family A GPCR
)","Oxidoreduction-driven transporters","Cytochrome P450 family 2","Histone deacetylase","Cysteine protease","Nuclear hormone receptor subfamily 3","Protein Kinase","Phosphodiesterase 5","Cytochrome P
450 family 3","Serine protease","Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","SLC superfamily of solute carriers","Glycohormone receptor","Cytochrome P450 family 2C","HDAC
 class I","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","AGC protein kinase group","Phosphodiesterase 5A","CMGC protein kinase group","Cytochrome P450 family 3A","Serine p
rotease SC clan","Monoamine receptor","SLC06 neurotransmitter transporter family","HDAC class IIb","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 2C9","Cystein
e protease C1A family","Nuclear hormone receptor subfamily 3 group C member 3","AGC protein kinase PDK1 subfamily","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Serine protease S33 family",
"Adrenergic receptor","Dopamine receptor","Adenosine receptor","Cytochrome P450 2D6","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Eicosanoid turnover","Carbonic anhydrases","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Cyclic nucleotide turnover/signalling
",Hydrolases,"Voltage-gated ion channels","Chromatin modifying enzymes","SLC superfamily of solute carriers",Cyclooxygenase,"Glycoprotein hormone receptors","Prostaglandin synthases","CYP2 family: dru
g metabolising subset","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Adrenoce
ptors,"Voltage-gated calcium channels","3.5.1.- Histone deacetylases (HDACs)","Dopamine receptors","SLC6 neurotransmitter transporter family","Adenosine receptors","PDK1 family","Mitogen-activated pro
tein kinases (MAP kinases)","Monoamine transporter subfamily","p38 subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli","Cell Cycle",Disease,"Immune System","Gene expression (Transcription)","Developmental Biology",Hemostasis,"Signal Tr
ansduction","Neuronal System","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Cellular responses to stress","Reversible hydration of carbon dioxide",Mitotic,"Infectious disease","Cytokine Si
gnaling in Immune system","RNA Polymerase II Transcription","Biological oxidations","Nervous system development","Platelet homeostasis","Innate Immune System","Signaling by GPCR","Disorders of Develop
mental Biology","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Biosynthesis of specialized proresolving mediators (SPMs)","Erythrocytes take up carbon dioxide and r
elease oxygen","Cellular response to hypoxia","Fatty acid metabolism","M Phase","Leishmania infection","Signaling by Interleukins","Generic Transcription Pathway","Phase I - Functionalization of compo
unds","Axon guidance","Nitric oxide stimulates guanylate cyclase","Toll-like Receptor Cascades","Infection with Mycobacterium tuberculosis","GPCR ligand binding","Disorders of Nervous System Developme
nt","Neurotransmitter clearance","SLC transporter disorders","Biosynthesis of DPA-derived SPMs","Regulation of gene expression by Hypoxia-inducible Factor","Arachidonic acid metabolism","Mitotic Metap
hase and Anaphase","Leishmania parasite growth and survival","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Parasite infection",
"Semaphorin interactions","cGMP effects","Mitotic Prophase","Toll Like Receptor 5 (TLR5) Cascade","Response of Mtb to phagocytosis","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like recept
ors)","NCAM signaling for neurite out-growth","Pervasive developmental disorders","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX2","Defective SLC6A2 causes orthostat
ic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","Anti-i
nflammatory response favouring Leishmania parasite infection","Interleukin-12 signaling","TP53 Regulates Metabolic Genes",Xenobiotics,"Leishmania phagocytosis","Sema4D in semaphorin signaling","Regula
tion of TP53 Activity","Golgi Cisternae Pericentriolar Stack Reorganization","MyD88 cascade initiated on plasma membrane","Suppression of phagosomal maturation","Biosynthesis of maresins","Amine ligan
d-binding receptors","NCAM1 interactions","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Nucleotide-like (purinergic) receptors","Nuclear Envelope (NE) Reassembly","A
DORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","CYP2E1 reactions","FCGR3A-mediated phagocytosis","Sema4D m
ediated inhibition of cell attachment and migration","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn-3-derived 13-series resolvins","MAP kinase activation","Prevention of phagoso
mal-lysosomal fusion","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiation","Adenosine P1 receptors","Initiation of 
Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CA12,PDPK1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"Celebrex (TN)",SMR000550473,CAS-169590-42-5,CAS169590425,SR-01000837528,SR01000837528,Celecoxibum,"Celecoxib (USAN:INN:BAN)","CCRIS 9330",TPI-336,TPI336,Celecoxib-(d4),Celecoxib(d4),"Onsenal (TN)",A
I-525,AI525,CEP-33222,CEP33222,CELEBCOXIB,544686-20-6,544686206,Spectrum_000432,Spectrum000432,Spectrum-000432,"Spectrum 000432",1oq5,Spectrum2_001576,Spectrum2001576,Spectrum2-001576,"Spectrum2 00157
6",Spec,T0466,719627,SAM002589995,1503678,Prestw-1371,"NSC 719627",Celecoxib,CPD000550473,CELECOXIB}

> <pdid>
PD000893

> <targets>
{}

> <classes>
{"COX-2 inhibitor","cyclooxygenase2 inhibitor",antiarthritic}

> <pubchem_cids>
{2662}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 26  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 N   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 N   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
   -1.0157    5.5663    0.0000 Cl  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 N   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
    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  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  3
  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 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  8  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14391

> <plate>
PLATE 001

> <well>
F5

> <supplier_cmpd_name>
Clozapine

> <ctcr_id>
3976

> <supplier_cmpd_id>
.

> <smiles>
CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24

> <pd_targets>
{ADRA1A,ADRA1B,ADRA1D,DRD2,HTR1A,HTR2A,HTR2B,HTR2C,HTR6,HTR1B,LMNA,LEF,NET,MAPT,CYP2C19,HTR7,DRD3,DRD4,HRH4,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,ADRA2A,ADRA2B,ADRA2C,KCNH2,HTR3A,CYP3A4,HRH1,ADRB1,HTR1E,HTR1F
,HTR5A,DRD5,SIGMAR1,AOX1,CALM1,DRD1,CYP2C9,CYP2D6,CALM,NFKB1,PMP22,KMT2A,MEN1,BLM,HSD17B10,POLB,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,HTR1D,HRH3,CYP1A2,SLC6A4,H1-0,ABCB11,ALB,RORC,CYP2J2,IMPA1,HTR
3B,ADORA3,SLC6A2,TSHR,HTR3C,HTR3D,HTR3E,HRH2,CACNA1C,CACNA1D,CACNA1F,CACNA1S,KCNJ6,SLC6A3,OPRM1,CCK,GABRA1,CYSLTR1,GRIN1,ADRB2,OPRD1,OPRK1,TAC1,SCN10A,CCKBR,ARRB1,TBXA2R}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,Transporter,"Other cytosolic protein","Ion channel","Unclassified protein","Epigenetic regulator","Secreted protein","Transcription factor","Family 
A G protein-coupled receptor",Protease,"Electrochemical transporter","Cytochrome P450","Voltage-gated ion channel","Ligand-gated ion channel",Oxidoreductase,Reader,Lyase,"Primary active transporter","
Nuclear receptor",Hydrolase,"Small molecule receptor (family A GPCR)","Metallo protease","SLC superfamily of solute carriers","Cytochrome P450 family 2","Potassium channels","5HT3 receptor","Cytochrom
e P450 family 3",Bromodomain,"Cytochrome P450 family 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Voltage-gated calcium channel","GABA-A recepto
r","Ionotropic glutamate receptor","Voltage-gated sodium channel","Monoamine receptor","Metallo protease MAE clan","SLC06 neurotransmitter transporter family","Cytochrome P450 family 2C","Voltage-gate
d potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 1A","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Nucleotide-like receptor (fami
ly A GPCR)","Glycohormone receptor","Inwardly rectifying potassium channel","Short peptide receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","NMDA receptor","Adrenergic receptor",
"Dopamine receptor","Serotonin receptor","Metallo protease M34 family","Cytochrome P450 2C19","Histamine receptor","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450
 2D6","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Adenosine receptor","Opioid receptor","Leukotriene receptor","Cholecystokinin receptor","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Other protein targets",Transporters,"G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Ligand-gated ion channels","Sigma receptors","SLC s
uperfamily of solute carriers","ATP-binding cassette transporter family","Nuclear hormone receptors","Inositol phosphate turnover","Dopamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"C
YP2 family: drug metabolising subset","Histamine receptors","Potassium channels","Acetylcholine receptors (muscarinic)","5-HT<sub>3</sub> receptors","CYP3 family","CYP1 family","SLC6 neurotransmitter 
transporter family","ABCB subfamily","1F. Retinoic acid-related orphans","Inositol monophosphatase","Adenosine receptors","Glycoprotein hormone receptors","Opioid receptors","GABA<sub>A</sub> receptor
s","Leukotriene receptors","Ionotropic glutamate receptors","Voltage-gated calcium channels","Voltage-gated sodium channels","Cholecystokinin receptors","Prostanoid receptors","Voltage-gated potassium
 channels","Monoamine transporter subfamily","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Neuronal System",Metabolism,"Muscle contraction","Immune System","Developmental Biology","DNA Repair","Cellular responses to external stimuli","Gene expres
sion (Transcription)","Signaling by GPCR","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","Cardiac conduction","Metabolism of lipids","Metabolism of vitami
ns and cofactors","Cytokine Signaling in Immune system","Nervous system development","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Base Excision Repair","Cellular respo
nses to stress","RNA Polymerase II Transcription","Inositol phosphate metabolism","Disorders of transmembrane transporters","Diseases of signal transduction by growth factor receptors and second messe
ngers","GPCR ligand binding","Leishmania infection","M Phase","Uptake and actions of bacterial toxins","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of
 compounds","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Metabolism of water-soluble vitamins and cofactors","Signaling by Interl
eukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Branched-chain amino acid catabolism","Resolution of Abasic Sites (AP sites)","Neurotransmitter cle
arance","Cellular Senescence","Metabolism of steroids","Generic Transcription Pathway","Synthesis of IP2",IP,"and Ins in the cytosol","SLC transporter disorders","GPCR downstream signalling","Axon gui
dance","Oncogenic MAPK signaling","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Activation 
of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Potential therapeutics for SARS","Vitamins B6 activation to pyridoxal phos
phate","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Se
rotonin clearance from the synaptic cleft","DNA Damage/Telomere Stress Induced Senescence","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","Defective SLC6A2 causes orthostat
ic intolerance (OI)","GABA receptor activation","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","G alpha (i) signalling events","Transcriptional Regulation by MECP2","NCAM signaling 
for neurite out-growth","L1CAM interactions","G alpha (q) signalling events","Signaling by RAS mutants","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infec
tion","Mitotic Anaphase","Post NMDA receptor activation events",Xenobiotics,"Biosynthesis of maresins","Interleukin-1 signaling","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch
 Base Excision Repair","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Synthesis of bile acids and bile salts","Recycling of bile acids and salts","RUNX3 Regulates Immune Response an
d Cell Migration","Fatty acids","Nucleotide-like (purinergic) receptors","GABA B receptor activation","Opioid Signalling","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and cha
nnels","NCAM1 interactions","Interaction between L1 and Ankyrins","Gastrin-CREB signalling pathway via PKC and MAPK","Signaling downstream of RAS mutants","Eicosanoid ligand-binding receptors","Dopami
ne receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Activation of AMPK downstream of NMDARs","CYP2E1 reactio
ns","Histamine receptors","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP3K8 (TPL2)-dep
endent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Adenosine P1 receptors","Activation of GABAB receptors","G-protein activation","LTC4-CYSLTR mediated IL4 production","Tachykinin receptors bind tachykinins","Prostanoid ligand receptors","I
nitiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Inhibition  of voltage gated 
Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,CALY,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HRH4,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR5A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{5786-21-0,5786210,Leponex,Clozapin,CLOZARIL,Fazaclo,Clorazil,Iprox,Clozapina,Clozapinum,"HF 1854",HF-1854,HF1854,"8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine","8Chloro11(4methy
l1piperazinyl)5Hdibenzo(b,e)(1,4)diazepine",W-801,W801,8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo(b,8chloro11(4methylpiperazin1yl)5Hdibenzo(b,e)(1,4)diaz,T0455,S2459,SAM002548976,1500685,Prestw-3
50,Clozapine,CPD000058365,CLOZAPINE,Clozapine}

> <pdid>
PD001633

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

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

> <pubchem_cids>
{135398737}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    8.7524   -1.1250    0.0000 Cl  0  0
    5.4979    1.0528    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0
    5.2526   -1.3618    0.0000 N   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
   -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
    4.0317    0.7359    0.0000 N   0  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  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  7  1  0
 16 11  1  0
  5 17  1  0
 17  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14392

> <plate>
PLATE 001

> <well>
F6

> <supplier_cmpd_name>
Naphazoline hydrochloride

> <ctcr_id>
5249

> <supplier_cmpd_id>
.

> <smiles>
Cl.C1CN=C(Cc2cccc3ccccc23)N1

> <pd_targets>
{LMNA,ADRA1A,MAPK1,HTR7,ADRA2A,NISCH,MAPT,TAAR1,ADRA2B,ADRA2C,CYP2D6,ADRA1B,ADRA1D,TAAR4}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Other cytosolic protein","Family A G protein-coupled receptor",Kinase,"Cytochrome P450","Small molecule receptor (family A GPCR)","Protein Kinase",
"Cytochrome P450 family 2","Monoamine receptor","CMGC protein kinase group","Cytochrome P450 family 2D","Adrenergic receptor","CMGC protein kinase MAPK family","Serotonin receptor","Trace amine recept
or","Cytochrome P450 2D6","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450",Adrenoceptors,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","Trace amine rec
eptor","CYP2 family: drug metabolising subset","Orphan and other 7TM receptors","Mitogen-activated protein kinases (MAP kinases)","Class A Orphans","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Immune System",Disease,"Neuronal System",Metabolism,Mitotic,"Signaling by GPCR","Innate Immune System","Infectious disease","Transmission across Chemical Synapses"
,"Biological oxidations","M Phase","GPCR ligand binding","Toll-like Receptor Cascades","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionaliza
tion of compounds","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Activation of NMDA receptors
 and postsynaptic events","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response fa
vouring Leishmania parasite infection","Post NMDA receptor activation events",Xenobiotics,"Nuclear Envelope (NE) Reassembly",Adrenoceptors,"MAP kinase activation","ADORA2B mediated anti-inflammatory c
ytokines production","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK tar
gets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA2A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{MCULE-8346078401,MCULE8346078401,"NAPHAZOLINE HYDROCHLORIDE",550-99-2,550992,"NAPHAZOLINE HCL",Albalon,"Albalon Liquifilm",Rhinantin,Rhinoperd,Stricylon,Naphcon,Niazol,Rinofug,Vasocon,Opcon,"Clera hy
drochloride","2-(1-Naphthylmethyl)-2-imidazoline hy","2(1Naphthylmethyl)2imidazoline hy",T0446,S2519,SAM002554916,1500424,Prestw-46,"Naphazoline hydrochloride","Naphazoline HCl",CPD000058292}

> <pdid>
PD009276

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"adrenergic agonist","nasal decongestant","Neuronal Signaling"}

> <pubchem_cids>
{43834266,11079,657295,43834388}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 11  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 O   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
    6.5000    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
   10.3999   -1.5000    0.0000 O   0  0
   11.6992    0.7496    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
 10 12  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14393

> <plate>
PLATE 001

> <well>
F7

> <supplier_cmpd_name>
Acexamic Acid

> <ctcr_id>
5265

> <supplier_cmpd_id>
.

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GAST}

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

> <synonyms>
{"6-Acetamidohexanoic acid","6Acetamidohexanoic acid","acexamic acid",57-08-9,57089,"6-(Acetylamino)hexanoic acid","6(Acetylamino)hexanoic acid","6-Acetamidocaproic acid","6Acetamidocaproic acid","Hex
anoic acid, 6-(acetylamino)-","Hexanoic acid, 6(acetylamino)",Plastenan,"Acetaminocaproic acid","Acide acexamique","AEAH (base)","CY 153",N-Acetyl-.epsilon.-a,NAcetyl.epsilon.a,T0436,1503045,"Acexamic
 Acid","ACEXAMIC ACID"}

> <pdid>
PD001097

> <targets>
{Others}

> <classes>
{wound healing agent,Others}

> <pubchem_cids>
{2005}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
   11.9385   -0.9158    0.0000 Br  0  5
   -2.5947    1.4660    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  3
   -0.4021    2.8084    0.0000 C   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
    4.2098   -4.6537    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
  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  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  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  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14394

> <plate>
PLATE 001

> <well>
F8

> <supplier_cmpd_name>
Homatropine Methylbromide

> <ctcr_id>
6222

> <supplier_cmpd_id>
.

> <smiles>
[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c3ccccc3

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

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

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

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

> <broad_targets>
{CHRM5}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"homatropine methylbromide","Omatropina metilbromuro","Homatropine methobromide",80-49-9,80499,"Methylhomatropine bromide","8-Methylhomatropinium bromide","8Methylhomatropinium bromide","Tropinium me
thobromide mandelate","Homatropini methylbromidum","Homatropine m",T0427,1500333,S4024,"Homatropine Methylbromide","HOMATROPINE METHYLBROMIDE"}

> <pdid>
PD006337

> <targets>
{AChR}

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

> <pubchem_cids>
{6646}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14395

> <plate>
PLATE 001

> <well>
F9

> <supplier_cmpd_name>
Mercaptopurine

> <ctcr_id>
3739

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 13  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 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   -7.4988    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  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14396

> <plate>
PLATE 001

> <well>
F10

> <supplier_cmpd_name>
Mephenesin

> <ctcr_id>
6601

> <supplier_cmpd_id>
.

> <smiles>
Cc1ccccc1OCC(O)CO

> <pd_targets>
{KDM4E}

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

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

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"muscle relaxant"}

> <synonyms>
{mephenesin,59-47-2,59472,Cresoxydiol,Decontractyl,Memphenesin,Mephedan,Mephenesine,Anatensin,Cresodiol,Decontractil,Dioloxol,Lissenphan,Lissephen,Mefenesina,Mephelor,Mephesin,Myodetensin,Myodetensine
,Tolserol,Atensin,Curaril,Sinan,Kresoxypropandiol,C,T0015,1501140,Prestw-178,Mephenesin,MEPHENESIN}

> <pdid>
PD001502

> <targets>
{}

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

> <pubchem_cids>
{4059}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 21  0  0  0  0            999 V2000
    8.9106   -2.2509    0.0000 Na  0  3
    6.4099   -1.1887    0.0000 O   0  0
    4.9183   -1.0302    0.0000 C   0  0
    4.1697    0.2696    0.0000 N   0  0
    2.7022   -0.0406    0.0000 C   0  0
    1.9481    0.6162    0.0000 O   0  0
    2.5987   -1.5006    0.0000 C   0  0
    3.9134   -2.1439    0.0000 N   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
    2.5956   -3.0018    0.0000 C   0  0
    3.8931   -3.7545    0.0000 C   0  0
    3.8899   -5.2545    0.0000 C   0  0
    2.5893   -6.0018    0.0000 C   0  0
    1.2919   -5.2491    0.0000 C   0  0
    1.2950   -3.7491    0.0000 C   0  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  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  9  1  0
  7 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  CHG  2   1   1   8  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14397

> <plate>
PLATE 001

> <well>
F11

> <supplier_cmpd_name>
Phenytoin sodium

> <ctcr_id>
5183

> <supplier_cmpd_id>
.

> <smiles>
[Na+].O=C1NC(=O)C([N-]1)(c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PHENYTOIN SODIUM",630-93-3,630933,"5,5-Diphenylhydantoin sodium salt","5,5Diphenylhydantoin sodium salt","Diphenylhydantoin Sodium",Antisacer,Diphentoin,Epanutin,Solantoin,Solantyl,Eptoin,"Sodium ph
enytoin","Diphenylan sodium","sodium 2,5-dioxo-4,4-diphenylimidazolidin-1-ide","sodium 2,5dioxo4,4diphenylimidazolidin1ide",S2524,SAM002548966,1500485,"Phenytoin sodium",CPD000146393}

> <pdid>

> <targets>
{"Sodium Channel"}

> <classes>
{antieleptic,anticonvulsant,"Transmembrane Transporters"}

> <pubchem_cids>
{657302,23679632,13241308}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 19  0  0  0  0            999 V2000
    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
    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
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 N   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  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  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  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14398

> <plate>
PLATE 001

> <well>
G2

> <supplier_cmpd_name>
Atenolol

> <ctcr_id>
920

> <supplier_cmpd_id>
.

> <smiles>
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

> <pd_targets>
{ADRB1,HTR1A,ADRA1A,ADRA1B,ADRA1D,ADRB2,LMNA,GLA,LEF,BLM,THPO,CHRM1,PMP22,TSHR,NFKB1,CYP3A4,CYP1A2,TDP1}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Serotonin receptor",Enzyme,"Unc
lassified protein","Other cytosolic protein",Hydrolase,Protease,"Cytochrome P450","Metallo protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Metallo p
rotease MAE clan","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Metallo protease M34 family","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors",Adrenoceptors,"5-Hydroxytryptamine receptors",Enzymes,"Cytochrome P450","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors","CYP3 family","
CYP1 family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Infectious disease","Signaling by GPCR",Mitotic,"Leishmania infection","GPCR ligand binding","M Phase","Leishmania parasite growth and survival","Class A/1
 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Mitotic Anaphase","ADORA2B mediated
 anti-inflammatory cytokines production","Serotonin receptors","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation",Metabolism,"DNA Repair",Hemostasis,"Developmental Bi
ology","Immune System","Metabolism of lipids","DNA Double-Strand Break Repair","Platelet activation","signaling and aggregation","Nervous system development","Cytokine Signaling in Immune system","Bio
logical oxidations","Sphingolipid metabolism","Uptake and actions of bacterial toxins","Homology Directed Repair","Platelet Aggregation (Plug Formation)","EGR2 and SOX10-mediated initiation of Schwann
 cell myelination","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","Glycosphingoli
pid metabolism","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs
","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR)","Interleukin-1 signaling","Biosynthesis of maresins",Xenobiotics,"Homologous DNA Pairing and Strand Exchan
ge","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynapti
c phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{atenolol,29122-68-7,29122687,Tenormin,Blokium,Normiten,Tenormine,Prenormine,Tenoblock,Atehexal,Betablok,Cuxanorm,Myocord,Selobloc,(RS)-Atenolol,(RS)Atenolol,Duraatenolol,Antipressan,Atcardil,Atenbloc
k,Betacard,Corotenol,Evitocor,Farnormin,Internolol,Normalol,Premo,T0007,SAM002564193,1501127,Atenolol,CPD000036768,ATENOLOL}

> <pdid>
PD001885

> <targets>
{}

> <classes>
{"beta adrenergic blocker"}

> <pubchem_cids>
{2249}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 25  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    4.5914    0.4163    0.0000 C   0  0
    5.8987    0.4725    0.0000 C   0  0
    7.1279   -0.6247    0.0000 C   0  0
    6.4175   -1.8742    0.0000 C   0  0
    5.2907   -0.7203    0.0000 N   0  0
    5.7410    1.0509    0.0000 C   0  0
    6.5025    1.9437    0.0000 C   0  0
    7.3530    3.1657    0.0000 C   0  0
    6.7141    4.5228    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    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  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
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 11 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 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14399

> <plate>
PLATE 001

> <well>
G3

> <supplier_cmpd_name>
Cinchonine

> <ctcr_id>
2965

> <supplier_cmpd_id>
.

> <smiles>
OC(C1CC2CCN1CC2C=C)c3ccnc4ccccc34

> <pd_targets>
{AMPC,MAPT,CYP3A4,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Other cytosolic protein","Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytoc
hrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of 
specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arran
ged by substrate type","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{CYP2D6}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{CINCHONIDINE,cinchonine,Cinchovatine,485-71-2,485712,alpha-Quinidine,alphaQuinidine,118-10-5,118105,Cinchonan-9-ol,Cinchonan9ol,GNF-PF-5411,GNFPF5411,MLS002637808,NSC5364,.alpha.-Quinidine,.alpha.Qui
nidine,alpha-(5-Vinyl-2-quinuclidinyl)-4-quinolinemethanol,alpha(5Vinyl2quinuclidinyl)4quinolinemethanol,(5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-quinolin-4-ylmetha,(5ethenyl1azabicyclo(2.2.2)octan2y
l)quinolin4ylmetha,S2282,Cinchonidine}

> <pdid>
PD001557

> <targets>
{Others,Parasite,Serotonin Transporter}

> <classes>
{Others,Anti-infection,Neuronal Signaling}

> <pubchem_cids>
{2757}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 13  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
  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14400

> <plate>
PLATE 001

> <well>
G4

> <supplier_cmpd_name>
Aspirin

> <ctcr_id>
6711

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)Oc1ccccc1C(O)=O

> <pd_targets>
{GGT1,PTGS2,PTGS1,TSHR,HPGD,HSD17B10,CDC42,RAB7A,ASIC3,NAPRT,KDM4E,LEF,CHRM1,RAB2A,BLM,ALDH1A1,RAC1,ITGA2B,ITGB3,AKR1C1,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,EDNRA,TP53,HSPA5,RPS6KA3,NFKBIA
,TNFAIP6,CASP1,CASP3,CCND1,MYC,PCNA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Epigenetic regulator","Transcription factor","Unclassified protein","Other cytosolic protein","Other nuclear protein",Oxidoreductase,"Family A G protein-coup
led receptor",Hydrolase,"Ligand-gated ion channel",Ligase,Eraser,Protease,Kinase,"Peptide receptor (family A GPCR)","Acid-sensing ion channel","Lysine demethylase","Metallo protease","Small molecule r
eceptor (family A GPCR)","Protein Kinase","Cysteine protease","Glycohormone receptor","Jumonji domain-containing","Metallo protease MAE clan","Monoamine receptor","CAMK protein kinase group","Short pe
ptide receptor (family A GPCR)","AGC protein kinase group","Cysteine protease CD clan","Metallo protease M34 family","Acetylcholine receptor","CAMK protein kinase CAMK1 family","Endothelin receptor","
AGC protein kinase RSK family","Cysteine protease C14 family","CAMK protein kinase AMPK subfamily","AGC protein kinase RSK subfamily","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","G protein-coupled receptors","Ligand-gated ion channels","Chromatin modifying enzymes","Catalytic receptors","Kinases (EC 2.7.x.x)","Peptidases
 and proteinases",Cyclooxygenase,"Glycoprotein hormone receptors","Prostaglandin synthases","Acid-sensing (proton-gated) ion channels (ASICs)","1.14.11.- Histone demethylases","Acetylcholine receptors
 (muscarinic)",Integrins,"Endothelin receptors","AGC: Containing PKA",PKG,"PKC families","CD: Cysteine (C) Peptidases","RSK family","C14: Caspase","RSK subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Transport of small molecules","Signal Transduction","Cell Cycle","DNA Repair","Developmental Biology","Cellular responses to external stimuli","Immune System","Gene expression (Tr
anscription)","Programmed Cell Death","Infectious disease","Metabolism of lipids","Metabolism of amino acids and derivatives","Ion channel transport","Metabolism of vitamins and cofactors","Signaling 
by GPCR",Mitotic,"DNA Double-Strand Break Repair","Biological oxidations","Nervous system development","Cell Cycle Checkpoints","Cellular responses to stress","Innate Immune System","RNA Polymerase II
 Transcription",Apoptosis,"Chromosome Maintenance","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Branched-chain amino acid catabolism","In
fection with Mycobacterium tuberculosis","Stimuli-sensing channels","Metabolism of water-soluble vitamins and cofactors","Uptake and actions of bacterial toxins","GPCR ligand binding","M Phase","Homol
ogy Directed Repair","Phase I - Functionalization of compounds","Axon guidance","Metabolism of steroids","G1/S DNA Damage Checkpoints","Cellular response to heat stress","Toll-like Receptor Cascades",
"Neutrophil degranulation","Generic Transcription Pathway","Intrinsic Pathway for Apoptosis","Mitotic G1 phase and G1/S transition","Telomere Maintenance","Leishmania parasite growth and survival","Bi
osynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Parasite infection","Response of Mtb to phagocytosis","Nicotinate metabolism","Uptake and function of 
anthrax toxins","Class A/1 (Rhodopsin-like receptors)","Mitotic Prophase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Semaphorin interactions","B
ile acid and bile salt metabolism","p53-Dependent G1/S DNA damage checkpoint","Regulation of HSF1-mediated heat shock response","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional Regulation by TP5
3","Apoptotic factor-mediated response","G1 Phase","G0 and Early G1","Extension of Telomeres","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Synthe
sis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of D-series resolvins","Leishmania phagocytosis","Suppression of phagosomal maturation","Nicotinamide salvaging","Amine ligand-binding r
eceptors","Golgi Cisternae Pericentriolar Stack Reorganization","HDR through Homologous Recombination (HRR)","Sema4D in semaphorin signaling","Synthesis of bile acids and bile salts","Peptide ligand-b
inding receptors","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","TP53 Regulates Transcription of Cell Death Genes","Cytochrome c-mediated apoptotic response","Cyc
lin D associated events in G1","Transcription of E2F targets under negative control by DREAM complex","Telomere C-strand (Lagging Strand) Synthesis","LTC4-CYSLTR mediated IL4 production","ADORA2B medi
ated anti-inflammatory cytokines production","FCGR3A-mediated phagocytosis","Prevention of phagosomal-lysosomal fusion","Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange
","Sema4D mediated inhibition of cell attachment and migration","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Stabilization of p53","MAP kinase activation","TAK1 activates NFkB b
y phosphorylation and activation of IKKs complex","TP53 Regulates Transcription of Caspase Activators and Caspases","Activation of caspases through apoptosome-mediated cleavage","Processive synthesis 
on the C-strand of the telomere","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinas
es","Removal of the Flap Intermediate from the C-strand","CREB phosphorylation"}

> <broad_targets>
{AKR1C1,ASIC3,EDNRA,HSPA5,IKBKB,NFKB1,NFKB2,NFKBIA,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,PTGS1,PTGS2,RPS6KA3,TP53}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Aspergum,Aspirdrops,Benaspir,Micristin,aspirin,"ACETYLSALICYLIC ACID",50-78-2,50782,"2-Acetoxybenzoic acid","2Acetoxybenzoic acid","2-(Acetyloxy)benzoic acid","2(Acetyloxy)benzoic acid","O-Acetylsali
cylic acid","OAcetylsalicylic acid","o-Acetoxybenzoic acid","oAcetoxybenzoic acid",Acylpyrin,Easprin,Ecotrin,Acenterine,Acetophen,Polopiryna,A,T0005,1500130,Prestw-1207,Aspirin,ASPIRIN,"Acetylsalicyli
c acid"}

> <pdid>
PD002467

> <targets>
{Autophagy,COX,Mitophagy,Virus Protease}

> <classes>
{analgesic,antiinflammatory,antipyretic,Anti-infection,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
{2244}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 10 10  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   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
  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14401

> <plate>
PLATE 001

> <well>
G5

> <supplier_cmpd_name>
Salicylamide

> <ctcr_id>
1014

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)c1ccccc1O

> <pd_targets>
{KDM4E,HPGD,MAPT,RORC,HSD17B10,ALDH1A1,TSHR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor",Eraser,"Nuclear receptor",Oxidoreductase,"Family A G protein-coupled receptor","Lysine demethylase",
"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Nuclear hormone receptor s
ubfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","G protein-coupled receptors","1.14.11.- Histone demethylases","Prostaglandin synthases","1F. Retinoi
c acid-related orphans","Glycoprotein hormone receptors"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)",Disease,"Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of amino acids and 
derivatives","Biological oxidations","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcr
iption Pathway","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynapt
ic events","Transcriptional regulation by RUNX3","Ethanol oxidation","Leishmania parasite growth and survival","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","RUNX3 Regula
tes Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines pro
duction"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{salicylamide,2-Hydroxybenzamide,2Hydroxybenzamide,65-45-2,65452,o-Hydroxybenzamide,oHydroxybenzamide,"Benzamide, 2-hydroxy-","Benzamide, 2hydroxy","Salicylic acid amide",2-Carbamoylphenol,2Carbamoylp
henol,Salamide,Urtosal,2-Carboxamidophenol,2Carboxamidophenol,Flarpirina,Morsarinas,Algamon,Algiamida,Allevin,Amidosal,Andasol,Cetamide,Dolomid,T0004,1500532,Salicylamide,SALICYLAMIDE}

> <pdid>
PD001761

> <targets>
{}

> <classes>
{analgesic}

> <pubchem_cids>
{5147}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 35  0  0  0  0            999 V2000
    9.0819   -9.7710    0.0000 C   0  0
    7.7815  -10.5187    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 O   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
    2.5873   -7.5027    0.0000 C   0  0
    1.2854   -8.2477    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
    5.1937   -3.0093    0.0000 C   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 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    7.7794  -12.0195    0.0000 C   0  0
    7.7766  -13.5195    0.0000 C   0  0
    6.4791  -12.7673    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3719  -15.0280    0.0000 C   0  0
   10.3667  -16.5280    0.0000 C   0  0
    9.0651  -17.2735    0.0000 C   0  0
    7.7687  -16.5190    0.0000 C   0  0
    7.7738  -15.0190    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
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  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
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14402

> <plate>
PLATE 001

> <well>
G6

> <supplier_cmpd_name>
Oxethazaine

> <ctcr_id>
2812

> <supplier_cmpd_id>
.

> <smiles>
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2

> <pd_targets>
{LMNA,CYP3A4,HIF1A,KMT2A,MEN1,SCN1A,SCN2A,SCN3A,CYP2C19,CYP2D6}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Epigenetic regulator","Ion channel","Cytochrome P450",Reader,"Voltage-gated ion channel","Cytochrome P450 family 3",Bromodomain,"Voltage-gated s
odium channel","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Cellular responses to external stimuli",Mitotic,"Metabolism of lipids","Cellular responses to stress","Biological oxidations","M Phase","Biosynthesis of specialized proresolv
ing mediators (SPMs)","Cellular response to hypoxia","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylat
ion of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of mare
sin-like SPMs","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{RESTW5,Oxethazaine,Oxetacaine,126-27-2,126272,Oxethacaine,Mucaine,Oxaethacainum,Betalgil,oxethazine,UNII-IP8QT76V17,UNIIIP8QT76V17,CHEMBL127592,IP8QT76V17,CHEBI:31947,Wy-806,Wy806,"Oxetacaine (INN)",
NCGC00016382-01,NCGC0001638201,CAS-126-27-2,CAS126272,DSSTox_CID_5818,DSSToxCID5818,DSSTox-CID-5818,"DSSTox CID 5818",DSSTox_RID_77936,DSSToxRID77936,DSSTox-RID-77936,"DSSTox RID 77936",DSSTox_GSID_25
818,DSSToxGSID25818,DSSTox-GSID-25818,"DSSTox GSID 25818",T0044,1503279,Prestw-58,OXETHAZAINE}

> <pdid>
PD001007

> <targets>
{HBV}

> <classes>
{anesthetic (local),Anti-infection}

> <pubchem_cids>
{4621}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14403

> <plate>
PLATE 001

> <well>
G7

> <supplier_cmpd_name>
Adiphenine hydrochloride

> <ctcr_id>
4282

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 25  0  0  1  0            999 V2000
   15.3985   -1.1176    0.0000 Cl  0  5
    5.1919    1.5058    0.0000 C   0  0
    6.4933    0.7599    0.0000 N   0  0
    7.7897    1.5144    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  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
   -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
    7.8003   -1.4887    0.0000 C   0  0
    9.0994   -0.7387    0.0000 C   0  0
   10.3984   -1.4887    0.0000 C   0  0
   10.3985   -2.9887    0.0000 C   0  0
    9.0995   -3.7387    0.0000 C   0  0
    7.8004   -2.9887    0.0000 C   0  0
   12.8985   -1.1176    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  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 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
  5 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  CHG  2   1  -1  25   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14404

> <plate>
PLATE 001

> <well>
G8

> <supplier_cmpd_name>
Dapoxetine HCl

> <ctcr_id>
7575

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].CN(C)[C@@H](CCOc1cccc2ccccc12)c3ccccc3.[H+]

> <pd_targets>
{SLC6A4}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter clearance","Serotonin clearance from the synaptic cleft"}

> <broad_targets>
{HTR1A,HTR1B,HTR2C,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{"Dapoxetine hydrochloride",129938-20-1,129938201,"129938 20 1","Dapoxetine HCl",Priligy,UNII-U4OHT63MRI,UNIIU4OHT63MRI,"UNII U4OHT63MRI","Dapoxetine (hydrochloride)",U4OHT63MRI,"(+)-Dapoxetine hydroc
hloride","(+)Dapoxetine hydrochloride",S1869,"Dapoxetine HCl"}

> <pdid>
PD008691

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{67108443,71352}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 17  0  0  0  0            999 V2000
    3.4523   -0.4348    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
    2.1651    1.2500    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
    0.0000   -2.5000    0.0000 O   0  0
    1.7713   -2.1535    0.0000 C   0  0
    3.2417   -2.4501    0.0000 C   0  0
    3.7200   -3.8718    0.0000 C   0  0
    2.7279   -4.9969    0.0000 C   0  0
    1.2576   -4.7003    0.0000 C   0  0
    0.7792   -3.2786    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  1  0
  8  9  1  0
  9  3  1  0
  9 10  2  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_L2600_Neuronal signaling compound library

> <id>
14405

> <plate>
PLATE 001

> <well>
G9

> <supplier_cmpd_name>
Primidone

> <ctcr_id>
4168

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"GABA receptor antagonist"}

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

> <pdid>
PD001787

> <targets>
{Sodium Channel}

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

> <pubchem_cids>
{4909}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 28  0  0  0  0            999 V2000
    2.5800    0.0305    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
   -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
   -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 F   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
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
    1.1586   -6.7290    0.0000 Cl  0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    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  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
 14 16  1  0
 16 17  2  0
 17 11  1  0
  5 18  1  0
 18 19  1  0
 19  2  1  0
  2 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_L2600_Neuronal signaling compound library

> <id>
14406

> <plate>
PLATE 001

> <well>
G10

> <supplier_cmpd_name>
Haloperidol

> <ctcr_id>
3825

> <supplier_cmpd_id>
.

> <smiles>
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3

> <pd_targets>
{CYP3A4,CYP1A2,CYP2D6,DRD3,CHRM5,DRD2,CHRM4,CHRM1,CHRM2,CHRM3,AMPC,NET,HTR1A,HTR2A,HTR2B,HTR2C,HTR7,KCNH1,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,SIGMAR1,ABCB11,DRD4,DRD1,DRD5,KCNH2,HRH1,OPRD1,OPRK1
,OPRM1,TMEM97,POL,ADRA1A,ADRA2C,CACNA1C,CCK,GABRA1,SCN10A,TAC1,THPO,HTR3A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,PROTEASE,CYP2J2,GRIN1,ERG2,ZNF664,ABCB1,EBP,NFKB1,RORC,SLC6A2,CYP2C19,HTR1B,HTR6,KCNJ6,LEF,SLC6A4,
CCKBR,SLC6A3,CYSLTR1,ADRB2,NISCH,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,H1-0,HTR1D,PMP22,AP2S1,ALB,ALOX15,CACNA1D,CACNA1F,CACNA1S,HTR1F,ARRB1,KMT2A,MEN1,HTR1E,TBXA2R,MTOR,HRH2,KCNK2,SL
C18A3,GRIN2B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2","Small molecule receptor 
(family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6","Dopamine re
ceptor","Acetylcholine receptor",Transporter,"Ion channel","Unclassified protein","Secreted protein","Other cytosolic protein","Transcription factor","Other nuclear protein","Epigenetic regulator","El
ectrochemical transporter","Voltage-gated ion channel",Lyase,"Primary active transporter",Protease,"Ligand-gated ion channel",Isomerase,"Nuclear receptor",Oxidoreductase,Reader,Kinase,"SLC superfamily
 of solute carriers","Potassium channels","ATP-binding cassette","Peptide receptor (family A GPCR)","Aspartic protease","Voltage-gated calcium channel","GABA-A receptor","Voltage-gated sodium channel"
,"5HT3 receptor","Cysteine protease","Ionotropic glutamate receptor","Nuclear hormone receptor subfamily 1","Metallo protease",Bromodomain,"Protein Kinase","SLC06 neurotransmitter transporter family",
"Voltage-gated potassium channel","ABCB subfamily","Short peptide receptor (family A GPCR)","Aspartic protease AA clan","Cysteine protease PAC clan","NMDA receptor","Nuclear hormone receptor subfamily
 1 group F","Cytochrome P450 family 2C","Inwardly rectifying potassium channel","Metallo protease MAE clan","Lipid-like ligand receptor (family A GPCR)","Atypical protein kinase group","Two-pore domai
n potassium channel","SLC18 family of vesicular amine transporters","Serotonin receptor","Histamine receptor","Opioid receptor","Aspartic protease A2A subfamily","Adrenergic receptor","Cysteine protea
se C3A subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Metallo protease M34 family","Cholecystokinin receptor","Leukotriene receptor","Prostanoid receptor","
Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset","Dopamine receptors","Acetylcholine receptors (muscarinic)","Ion 
channels","Other protein targets",Transporters,"Voltage-gated ion channels","Sigma receptors","ATP-binding cassette transporter family","Ligand-gated ion channels","Nuclear hormone receptors","SLC sup
erfamily of solute carriers","Eicosanoid turnover","Kinases (EC 2.7.x.x)","5-Hydroxytryptamine receptors","Potassium channels","ABCB subfamily","Histamine receptors",Adrenoceptors,"Voltage-gated calci
um channels","GABA<sub>A</sub> receptors","Opioid receptors","Voltage-gated sodium channels","5-HT<sub>3</sub> receptors","Ionotropic glutamate receptors","1F. Retinoic acid-related orphans","SLC6 neu
rotransmitter transporter family","Cholecystokinin receptors","Leukotriene receptors",Lipoxygenases,"Prostanoid receptors",Atypical,"SLC18 family of vesicular amine transporters","Voltage-gated potass
ium channels","Monoamine transporter subfamily","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Two P domain potassium channels","FRAP subfami
ly"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Metabolism of lipids","Biological oxidations","Infectious disease","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I -
 Functionalization of compounds","Leishmania infection","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival
","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesis of m
aresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Muscarinic acety
lcholine receptors","Neuronal System","Muscle contraction","Developmental Biology",Hemostasis,"Immune System","Gene expression (Transcription)","Cellular responses to external stimuli","Potassium Chan
nels","Cardiac conduction","Nervous system development","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","Abacavir transport and metabolism","Cytokine Signalin
g in Immune system","RNA Polymerase II Transcription","Disorders of transmembrane transporters","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second me
ssengers","Voltage gated Potassium channels","SARS-CoV Infections","Metabolism of steroids","Phase 3 - rapid repolarisation","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmi
ssion","GPCR downstream signalling","Platelet Aggregation (Plug Formation)","Abacavir transmembrane transport","Signaling by Interleukins","Generic Transcription Pathway","SLC transporter disorders","
Uptake and actions of bacterial toxins","Neurotransmitter clearance","Cellular Senescence","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Oncogenic MAPK signaling","Tandem pore doma
in potassium channels","Neurotransmitter release cycle","Potential therapeutics for SARS","Bile acid and bile salt metabolism","NCAM signaling for neurite out-growth","GABA receptor activation","G alp
ha (i) signalling events","L1CAM interactions","Activation of NMDA receptors and postsynaptic events","Cholesterol biosynthesis","Interleukin-1 family signaling","Transcriptional regulation by RUNX3",
"Defective SLC6A2 causes orthostatic intolerance (OI)","Uptake and function of anthrax toxins","Serotonin clearance from the synaptic cleft","G alpha (q) signalling events","Defective SLC6A3 causes Pa
rkinsonism-dystonia infantile (PKDYS)","DNA Damage/Telomere Stress Induced Senescence","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by MECP2","Signaling by RAS mutants","Transcriptio
nal Regulation by TP53","TWIK related potassium channel (TREK)","Acetylcholine Neurotransmitter Release Cycle","Synthesis of bile acids and bile salts","NCAM1 interactions","Peptide ligand-binding rec
eptors","Opioid Signalling","Interaction between L1 and Ankyrins","Fatty acids","Post NMDA receptor activation events","Cholesterol biosynthesis via desmosterol","Interleukin-1 signaling","RUNX3 Regul
ates Immune Response and Cell Migration","GABA B receptor activation","Gastrin-CREB signalling pathway via PKC and MAPK","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Recycling of 
bile acids and salts","Biosynthesis of DPAn-3 SPMs","MECP2 regulates neuronal receptors and channels","Signaling downstream of RAS mutants","Eicosanoid ligand-binding receptors","Regulation of TP53 Ac
tivity","Serotonin receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Histamine receptors",Adrenoceptors,"G-protein activation","Tachykinin receptors bind tachykinins",
"CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of GABAB receptors","LTC4-CYSLTR mediated IL4 production","B
iosynthesis of DPAn-3-derived protectins and resolvins","Prostanoid ligand receptors","Regulation of TP53 Expression and Degradation","Ras activation upon Ca2+ influx through NMDA receptor","Inhibitio
n  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradation"}

> <broad_targets>
{DRD1,DRD2,DRD3,DRD4,DRD5,GRIN2B,HRH1,HTR1A,HTR1D,HTR2A,HTR2B,HTR7,KCNH1}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{haloperidol,52-86-8,52868,Haldol,Aloperidin,Serenace,Aloperidol,Brotopon,Eukystol,"Einalon S",Aloperidolo,Galoperidol,Halojust,Halopoidol,Serenase,Serenelfi,Ulcolind,Uliolind,Vesalium,Halopal,Linton,
Mixidol,Pernox,Sernas,Sernel,Dozic,Aldo,"Lealgin c",T0025,1500325,Prestw-115,Haloperidol,HALOPERIDOL}

> <pdid>
PD000252

> <targets>
{Dopamine Receptor}

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

> <pubchem_cids>
{3559}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  8  7  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
    2.6000   -1.5000    0.0000 O   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 O   0  0
    5.2000   -1.5000    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
  6  8  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14407

> <plate>
PLATE 001

> <well>
G11

> <supplier_cmpd_name>
4-Amino-3-hydroxybutyric Acid

> <ctcr_id>
13429

> <supplier_cmpd_id>
.

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

> <pd_targets>
{LMNA,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,SLC6A1,SLC6A11,SLC6A12,SLC6A13,GABRR1}

> <pathway_gtopdb>
{"Other nuclear protein","Ion channel",Transporter,"Ligand-gated ion channel","Electrochemical transporter","GABA-A receptor","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter f
amily"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","GABA<sub>A</sub> receptors"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Neuronal System","Transmission
 across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","GABA receptor activation"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"AMINO3HYDROXYBUTYRIC ACI","4-Amino-3-hydroxybutanoic acid","4Amino3hydroxybutanoic acid",924-49-2,924492,"4-Amino-3-hydroxybutyric acid","4Amino3hydroxybutyric acid",Gabob,"DL-4-Amino-3-hydroxybutyr
ic acid","DL4Amino3hydroxybutyric acid",3-Hydroxy-GABA,3HydroxyGABA,Gamibetal,352-21-6,352216,Gabomade,Gaboril,"Gamma-amino-beta-hydroxybutyric acid","Gammaaminobetahydroxybutyric acid",Buksamin,Gabim
ex,G,T0028,"4-Amino-3-hydroxybutyric Acid"}

> <pdid>
PD014323

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2149}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 17  0  0  0  0            999 V2000
   11.4894   -3.3822    0.0000 H   0  3
    8.9894   -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
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    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 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
   -2.5981    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
  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  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_L2600_Neuronal signaling compound library

> <id>
14408

> <plate>
PLATE 001

> <well>
H2

> <supplier_cmpd_name>
Procaine

> <ctcr_id>
3911

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"HMGCR inhibitor"}

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

> <pdid>
PD010059

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

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

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

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
    8.9990   -3.3752    0.0000 Cl  0  5
    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
   -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  3
   -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
   -2.6060   -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
    1.2911   -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  0
 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  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14409

> <plate>
PLATE 001

> <well>
H3

> <supplier_cmpd_name>
Bupivacaine hydrochloride

> <ctcr_id>
3392

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].CCCCN1CCCCC1C(=O)[NH2+]c2c(C)cccc2C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bupivacaine HCL",18010-40-7,14252-80-3,Vivacaine,"Bupivacaine (hydrochloride)","1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride",Marcain,AH-2250,"Win 11,318",CHEBI:31322,"1-Buty
l-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide monohydrochloride",Bloqueina,LAC-43,"(S)-Bupivacaine hydrochloride",Bicain,"Marcaine Spinal","1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;hy
drochloride",SMR000058218,"(+-)-Bupivacaine hydrochloride","Bupivacaine hydrochloride (JAN)",WIN-11318,"MNarcaine hydrochloride","EINECS 241-917-8","14252-80-3 (HCl)","73360-54-0 (HCl.H2O)","Bupivacai
ne hydrochloride kit","LAC 43",SR-05000001874,"Bupivacaine hydrochloride anhydrous","levobupivacaine hydrochloride (anhydrous)","2',6'-Pipecoloxylidide, 1-butyl-, hydrochloride","SKY 0302",Prestwick_8
94,"2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, monohydrochloride","2',6'-Pipecoloxylidide, 1-butyl-, monohydrochloride","AH 2250","Marcaine hydrochloride preservation free","(S)-Bupivac
aine HCl","bupivacain hydrochloride","Bupivacaine hydrochloride preservation free","Bupivacaine hydrochloride rs","bupivacaine monohydrochloride","Win 11318 HCl",SCHEMBL34374,MLS001361336,MLS002154259
,SPECTRUM1503818,"Bupivacaine-(d9) Hydrochloride",CHEMBL1200396,DTXSID0030877,CHEBI:77441,HY-B0405A,AOB6341,HMS1568N12,HMS1922I12,Pharmakon1600-01503818,"Bupivacaine hydrochloride (Marcain)",ACT04725,
BCP22697,BCP22708,"bupivacaine hydrochloride (anhydrous)",CCG-39367,MFCD00078956,NSC119660,NSC758631,s2454,AKOS015889322,BCP9000461,FD-0235,MCULE-5414144502,NSC-119660,NSC-758631,NCGC00095072-01,NCGC0
0095072-02,H875,ST013772,B3925,FT-0607564,FT-0623287,FT-0658830,FT-0663897,FT-0663899,SW197015-3,52B803,K-4565,J-011502,Q-100158,SR-05000001874-3,Q27888209,"1-butyl-2-piperidylformo-2',6'-xylidide hyd
rochloride","2',6'-Pipecoloxylidide, 1-butyl-, hydrochloride, (+-)-","2-Piperidinecarboxamide,6-dimethylphenyl)-, hydrochloride","1-butyl-2-((2,6-dimethylphenyl)carbamoyl)piperidinium chloride","N-(2,
6-dimethylphenyl)(1-butyl(2-piperidyl))carboxamide, chloride","rac-1-butyl-2-((2,6-dimethylphenyl)carbamoyl)piperidinium chloride","2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-,monohydroch
loride","rac-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride",15233-43-9,AKOS026749767,FT-0651247,S2454,1503818,Prestw-305,"Bupivacaine HCl","BUPIVACAINE HYDROCHLORIDE","Bupivacai
ne HCl","Bupivacaine hydrochloride"}

> <pdid>

> <targets>
{Others}

> <classes>
{"anesthetic (local)","GPCR & G Protein"}

> <pubchem_cids>
{49852290,43834309,64737,68509175}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 17  0  0  0  0            999 V2000
    8.9894   -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
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    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 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  3
   -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
  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  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
M  CHG  2   1  -1  16   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14410

> <plate>
PLATE 001

> <well>
H4

> <supplier_cmpd_name>
Procainamide hydrochloride

> <ctcr_id>
787

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].CCN(CC)CCNC(=O)c1ccc([NH3+])cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"procainamide hydrochloride","Procainamide Hcl",614-39-1,614391,"614 39 1",Pronestyl,Procanbid,Procapan,Procan,"Procainamide (hydrochloride)","4-amino-N-(2-(diethylamino)ethyl)benzamide hydrochloride
","4aminoN(2(diethylamino)ethyl)benzamide hydrochloride","4aminoN(2(diethylamino)ethyl)benzamide hydr",SAM002554928,1500503,Prestw-337,CPD000059079,"PROCAINAMIDE HYDROCHLORIDE","Procainamide hydrochlo
ride"}

> <pdid>

> <targets>
{}

> <classes>
{antiarrhythmic}

> <pubchem_cids>
{43833392,66068,44272299,657275}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 16  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    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
   -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
    1.6120   -3.9767    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.8089   -4.6669    0.0000 N   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
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  2  1  0
 13 14  1  0
 12 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14411

> <plate>
PLATE 001

> <well>
H5

> <supplier_cmpd_name>
4-Aminoantipyrine

> <ctcr_id>
4390

> <supplier_cmpd_id>
.

> <smiles>
CN1N(c2ccccc2)C(=O)C(=C1C)N

> <pd_targets>
{TGR,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Synthesis of Pr
ostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{4-Aminoantipyrine,4Aminoantipyrine,AMPYRONE,83-07-8,83078,Metapirazone,4-Aminophenazone,4Aminophenazone,Aminoantipyrin,Aminoantipyrine,Aminoazophene,4-Aminoantipyrene,4Aminoantipyrene,Solvapyrin-A,So
lvapyrinA,Solnapyrin-A,SolnapyrinA,Aminoazophenazone,4-AAP,4AAP,"4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one","4Amino2,3dimethyl1phenyl3pyrazolin5one",3H-Pyrazol-3-one,3HPyrazol3one,T0050,Prestw-1
81,Ampyrone}

> <pdid>
PD000692

> <targets>
{COX,Drug Metabolite}

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

> <pubchem_cids>
{2151}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  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_L2600_Neuronal signaling compound library

> <id>
14412

> <plate>
PLATE 001

> <well>
H6

> <supplier_cmpd_name>
Urethane

> <ctcr_id>
4936

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 55 60  0  0  0  0            999 V2000
    5.1873   -7.5109    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 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 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
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8989   -0.7540    0.0000 C   0  0
   -5.1982   -1.5035    0.0000 C   0  0
   -6.4970   -0.7530    0.0000 C   0  0
   -6.4964    0.7470    0.0000 C   0  0
   -5.1971    1.4965    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -2.6152    7.4995    0.0000 Cl  0  0
   -3.9073    5.2455    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
   16.7819   -1.1290    0.0000 O   0  0
   16.7793    0.3710    0.0000 C   0  0
   18.0773    1.1228    0.0000 O   0  0
   15.4780    1.1187    0.0000 C   0  0
   15.4780    2.6187    0.0000 C   0  0
   14.1790    3.3687    0.0000 C   0  0
   14.1790    4.8687    0.0000 C   0  0
   12.8799    5.6187    0.0000 C   0  0
   11.5809    4.8687    0.0000 C   0  0
   11.5809    3.3687    0.0000 C   0  0
   12.8799    2.6187    0.0000 C   0  0
   12.8799    1.1187    0.0000 C   0  0
   11.5817    0.3656    0.0000 C   0  0
   11.5839   -1.1352    0.0000 C   0  0
   12.8855   -1.8808    0.0000 C   0  0
   13.7498   -1.3778    0.0000 O   0  0
   12.8907   -3.3808    0.0000 C   0  0
   11.5943   -4.1353    0.0000 C   0  0
   10.2926   -3.3898    0.0000 C   0  0
    8.9962   -4.1442    0.0000 C   0  0
    7.6946   -3.3987    0.0000 C   0  0
    7.6894   -1.8987    0.0000 C   0  0
    8.9858   -1.1443    0.0000 C   0  0
   10.2875   -1.8898    0.0000 C   0  0
   14.1915   -4.1294    0.0000 C   0  0
   15.4893   -3.3771    0.0000 O   0  0
   14.1946   -5.6294    0.0000 O   0  0
   14.1790    0.3687    0.0000 C   0  0
   14.1790   -0.6313    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  7  1  0
 10 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
 23 25  1  0
 25 26  2  0
 26 20  1  0
 27 28  1  0
 28 29  2  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 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  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 40  1  0
 50 45  1  0
 43 51  1  0
 51 52  1  0
 51 53  2  0
 38 54  2  0
 54 30  1  0
 54 55  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14413

> <plate>
PLATE 001

> <well>
H7

> <supplier_cmpd_name>
Hydroxyzine Pamoate

> <ctcr_id>
78

> <supplier_cmpd_id>
.

> <smiles>
OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.OC(=O)c4cc5ccccc5c(Cc6c(O)c(cc7ccccc67)C(O)=O)c4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{10246-75-0,10246750,"10246 75 0","Hydroxyzine (pamoate)","Hydroxyzine embonate",MLS000028605,Bobsule,Equipose,Masmoran,Paxisitil,SMR000058728,"Hydroxyzine pamoate salt","Atarax P",SR-01000003149,SR01
000003149,"SR 01000003149","EINECS 233-582-1","EINECS 2335821","EINECS 233 582 1","Hydroxyzine pamoat",T0053,1500345,"Hydroxyzine Pamoate","HYDROXYZINE PAMOATE"}

> <pdid>

> <targets>
{}

> <classes>
{anxiolytic,antihistaminic}

> <pubchem_cids>
{54740721,25096}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 28  0  0  0  0            999 V2000
    9.1353   -8.2250    0.0000 O   0  0
    7.8326   -7.4814    0.0000 C   0  0
    7.8242   -5.9806    0.0000 C   0  0
    9.1193   -5.2238    0.0000 O   0  0
    6.5208   -5.2365    0.0000 C   0  0
    6.5125   -3.7357    0.0000 O   0  0
    5.2090   -2.9917    0.0000 C   0  0
    3.9139   -3.7485    0.0000 O   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
    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
  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  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
 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  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 26 20  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14414

> <plate>
PLATE 001

> <well>
H8

> <supplier_cmpd_name>
Glafenine

> <ctcr_id>
2546

> <supplier_cmpd_id>
.

> <smiles>
OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23

> <pd_targets>
{HPGD,CYP3A4,ALDH1A1,HSD17B10,KDM4E,MAPK1,AMPC,ABCB11,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Protease,"Cytochrome P450",Oxidoreductase,Eraser,Kinase,Hydrolase,"Primary active transporter","Cysteine protease","Cytochrome P450 family 3","Lysine demethy
lase","Protein Kinase","ATP-binding cassette","Cysteine protease CA clan","Cytochrome P450 family 3A","Jumonji domain-containing","CMGC protein kinase group","ABCB subfamily","Cysteine protease C1A fa
mily","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Prostaglandin synthases","CYP3 family","1.
14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Innate Immune System","Biosynthesis of specialized proresolving mediators (SPMs)
","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Metabolism of steroids","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Toll 
Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Biosynthesis of D-series resolvins","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Synthesis of bile aci
ds and bile salts","Biosynthesis of maresin-like SPMs","MAP kinase activation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediated by MAP kina
ses","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CFTR}

> <broad_moa>
{"DeltaF508-CFTR Correctors"}

> <synonyms>
{glafenine,Glaphenine,3820-67-5,3820675,"3820 67 5",Glafenin,Glycerylaminophenaquine,Glaphenin,Glicafan,Glifanan,Glifan,Glafenina,Glafeninum,"2,3-Dihydroxypropyl 2-((7-chloroquinolin-4-yl)amino)benzoa
te","2,3Dihydroxypropyl 2((7chloroquinolin4yl)amino)benzoate",2,"3Dihydroxypropyl 2((7chloroquinolin4yl)",T0055,T0055L,1500996,Glafenine,"Glafenine Hydrochloride",GLAFENINE}

> <pdid>
PD001516

> <targets>
{Others}

> <classes>
{analgesic,Others}

> <pubchem_cids>
{3474}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 30  0  0  0  0            999 V2000
    4.5110   -9.9571    0.0000 C   0  0
    4.2083   -8.4880    0.0000 C   0  0
    2.7845   -8.0160    0.0000 C   0  0
    5.3273   -7.4917    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
    5.1937   -3.0093    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
    6.5408   -5.3899    0.0000 N   0  0
    6.8439   -3.9208    0.0000 C   0  0
    7.5445   -6.5046    0.0000 N   0  0
    9.0370   -6.3477    0.0000 C   0  0
    9.7454   -5.0311    0.0000 C   0  0
   11.2447   -4.9870    0.0000 C   0  0
   12.0326   -6.2635    0.0000 C   0  0
   11.3211   -7.5840    0.0000 C   0  0
    9.8217   -7.6281    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    7.4046   -9.1739    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  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
  5 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  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  1  0
 27  4  1  0
 27 28  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14415

> <plate>
PLATE 001

> <well>
H9

> <supplier_cmpd_name>
Famprofazone

> <ctcr_id>
6746

> <supplier_cmpd_id>
.

> <smiles>
CC(C)C1=C(CN(C)C(C)Cc2ccccc2)N(C)N(c3ccccc3)C1=O

> <pd_targets>
{LMNA,CYP2D6,AMPC,CYP2C9,TSHR,NR1I2,CYP3A4,CYP2C19,IMPA1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Transcription factor","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 2","Peptide rece
ptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Glycohormone receptor","Nuclear hormone receptor subfam
ily 1 group I","Cytochrome P450 family 3A","Cytochrome P450 2D6","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Inositol phosphate turnover","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","1
I. Vitamin D receptor-like receptors","CYP3 family","Inositol monophosphatase"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Metabolism of proteins",Mitotic,"Biological oxidations","Infectious disease","Post-translational protein modification","Metabolism of lipids","Inositol phosphate meta
bolism","M Phase","Phase I - Functionalization of compounds","Leishmania infection",SUMOylation,"Biosynthesis of specialized proresolving mediators (SPMs)","Synthesis of IP2",IP,"and Ins in the cytoso
l","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Biosynthesis of DHA-derived SP
Ms","Mitotic Anaphase",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","Biosynthesis of maresins","Nuclear Envelope (NE) Reass
embly","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{22881-35-2,22881352,Famprofazon,Famprofazonum,C24H31N3O,DSSTox_CID_25435,DSSToxCID25435,DSSTox-CID-25435,"DSSTox CID 25435",DSSTox_RID_80877,DSSToxRID80877,DSSTox-RID-80877,"DSSTox RID 80877",DSSTox_
GSID_45435,DSSToxGSID45435,DSSTox-GSID-45435,"DSSTox GSID 45435",Famprofazona,Geodowin,"Famprofazone (INN:BAN)","Famprofazonum (INN-Latin)","Famprofazonum (INNLatin)","Famprofazona (INN-Spanish)","Fam
profazona (INNSpanish)",SR-01000838884,SR01000838884,"EINECS 245",T0057,Prestw-703,Famprofazone}

> <pdid>
PD000283

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3326}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 12  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 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
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 N   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  2  0
 10 12  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14416

> <plate>
PLATE 001

> <well>
H10

> <supplier_cmpd_name>
Anovigam

> <ctcr_id>
10945

> <supplier_cmpd_id>
.

> <smiles>
CCOc1ccccc1C(=O)N

> <pd_targets>
{LEF}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M34 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Uptake and actions of bacterial toxins","Uptake and function of anthrax toxins"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{2-ETHOXYBENZAMIDE,2ETHOXYBENZAMIDE,ethenzamide,938-73-8,938738,o-Ethoxybenzamide,oEthoxybenzamide,"Benzamide, 2-ethoxy-","Benzamide, 2ethoxy",Ethbenzamide,Etenzamide,Ethenzamid,Anovigam,Lucamide,Etam
ide,Ethosalicyl,Etosalicil,Etosalicyl,Katagrippe,Pirosolvina,Protopyrin,Trancalgyl,Etocil,Eusal,Benzamide,o,T0058}

> <pdid>
PD001114

> <targets>
{COX,Others}

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

> <pubchem_cids>
{3282}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 23  0  0  0  0            999 V2000
    7.5987   -0.0061    0.0000 H   0  3
    5.0987   -0.0061    0.0000 Cl  0  5
    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 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
   -5.2003    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
   -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
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    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  4  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
 11 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
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14417

> <plate>
PLATE 001

> <well>
H11

> <supplier_cmpd_name>
Diphenylpyraline hydrochloride

> <ctcr_id>
1265

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN1CCC(CC1)OC(c2ccccc2)c3ccccc3

> <pd_targets>
{CYP2D6,SLC6A3,HRH1,AMPC,MAPK1}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor","Cytochrome P450","Electrochemical transporter","Family A G protein-coupled receptor",Hydrolase,Kinase,"Cytochrome P450 family 2","SLC superfamily of solute car
riers","Small molecule receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Monoamine receptor","CMGC protein kinase group","Cytochrome P
450 2D6","Histamine receptor","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP2 family: drug metabolising subset","SLC6 neurotransmitt
er transporter family","Histamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Monoamine transporter subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Immune System","Biological oxidations","Disorders of transmembrane transporters","Signaling by GPCR","Innate Immune System","Phase I - Functionalization of c
ompounds","SLC transporter disorders","GPCR ligand binding","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS
)","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade",Xenobiotics,"Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Histamine 
receptors","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HRH1,SLC6A3}

> <broad_moa>
{"dopamine reuptake inhibitor"}

> <synonyms>
{CHEBI:31508,"4-(diphenylmethoxy)-1-methylpiperidine, chloride","4(diphenylmethoxy)1methylpiperidine, chloride","1-Methyl-4-piperidyl benzhydryl ether hydrochloride","1Methyl4piperidyl benzhydryl ethe
r hydrochloride","4-(Diphenylmethoxy)-1-methylpiperidine hydrochloride","4(Diphenylmethoxy)1methylpiperidine hydrochloride",SBB057419,AKOS025116945,MCULE-1496893365,MCULE1496893365,4-(diphe,4(diphe,15
00258,Prestw-707,"DIPHENYLPYRALINE HYDROCHLORIDE","Diphenylpyraline hydrochloride"}

> <pdid>
PD009779

> <targets>
{}

> <classes>
{antihistaminic}

> <pubchem_cids>
{43833355,66063,45382238}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 33  0  0  0  0            999 V2000
   15.1876   -4.1268    0.0000 H   0  3
   12.6876   -4.1268    0.0000 H   0  3
   10.1876   -4.1268    0.0000 Cl  0  5
    7.6876   -4.1268    0.0000 Cl  0  5
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    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
    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 S   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   -5.2508    0.0000 C   0  0
   -2.5976   -6.0017    0.0000 F   0  0
    0.0003   -6.0004    0.0000 F   0  0
   -1.2983   -6.7508    0.0000 F   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  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 21  2  0
 21 16  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 15  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 11 33  1  0
 33 34  1  0
 34  8  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14418

> <plate>
PLATE 002

> <well>
A2

> <supplier_cmpd_name>
Fluphenazine hydrochloride

> <ctcr_id>
1797

> <supplier_cmpd_id>
.

> <smiles>
[H+].[H+].[Cl-].[Cl-].OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <pd_targets>
{RORC,UBE2N,RAD52,LMNA,MAPT,RECQL,NPSR1,TIM10,GAA,GLA,MAPK1,GMNN,CYP3A4,NFO,KMT2A,MEN1,PMP22,ADRA2C,HTR7,SCN1A,SCN2A,SCN3A,NFKB1,CYP2D6,CYP1A2,ADRA1A,HRH1,DRD2,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY
8,HTR2C,HTR6,HTR2A,ATP2A1,TPR,AR,ADRA2A,DRD3,S,ALB,CHRM1,TP53,PDR5,ADRA1B,SIGMAR1,LEF,THPO,HTR1B,CHRM2,DRD4,ADRA2B,CHRM3,ABCB11,FFP,DRD5,HTR1A,KCNK2,REP,ADRA1D,ADRB3,HRH2,HTR2B,TACR2,ABCB1,ADORA3,SLC6
A3,SLC6A2,OPRK1,MTOR,OPRD1,OPRM1,KCNH2,EGFR,ERBB2,SLC6A4,MC5R,CHRM4,FYN,CALM1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other nuclear protein","Other cytosolic protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Ion channel",Transporter,"Secreted protein","Nuclear
 receptor",Aminoacyltransferase,"Family A G protein-coupled receptor",Hydrolase,Kinase,"Cytochrome P450",Reader,"Voltage-gated ion channel",Lyase,"Primary active transporter",Oxidoreductase,Protease,T
ransferase,"Electrochemical transporter","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (fam
ily A GPCR)","Voltage-gated sodium channel","Cytochrome P450 family 2","Cytochrome P450 family 1","P-type ATPase","Nuclear hormone receptor subfamily 3","Metallo protease","ATP-binding cassette","Pota
ssium channels","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Cytochrome P450 family 3A","Mo
noamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Calcium ATPase","Nuclear hormone receptor subfamily 3 group C","Metallo protease MAE clan","ABCB subfamily","Two-pore domain 
potassium channel","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Atypical protein kinase group","Voltage-gated potassium channel","TK protein kinase group","N
uclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Adrenergic receptor","Serotonin receptor","Cytochrome P450 2D6","
Cytochrome P450 1A1","Histamine receptor","Dopamine receptor","Nuclear hormone receptor subfamily 3 group C member 4","Acetylcholine receptor","Metallo protease M34 family","Neurokinin receptor","Aden
osine receptor","Opioid receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase EGFR family","Melanocortin receptor","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","A
typical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Ion channels","Nuclear hormone receptors","G protein-coupled receptors","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","Cytochrome P450","P-type
 ATPases","Sigma receptors","Anti-infective targets","ATP-binding cassette transporter family","Voltage-gated ion channels","SLC superfamily of solute carriers","Catalytic receptors","1F. Retinoic aci
d-related orphans","Neuropeptide S receptor","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Adrenoceptors,"5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","CYP1 f
amily","Histamine receptors","Dopamine receptors","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","Steroid hormone receptors","Acetylcholine receptors (muscarinic)","Viral protein targets","ABCB subfami
ly","Potassium channels","Tachykinin receptors","Adenosine receptors","SLC6 neurotransmitter transporter family","Opioid receptors",Atypical,"Receptor kinases","Melanocortin receptors","Mitogen-activa
ted protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","Coronavirus (CoV) proteins","Two P domain potassium channels","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-relat
ed kinases (PIKK) family","Voltage-gated potassium channels","TK: Tyrosine kinase","ERK subfamily","FRAP subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I R
TKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","DNA Repair","Cell Cycle","Neuronal System",Disease,Metabolism,"Developmental Biology","Signal Transduction",Hemostasis,"Muscle contraction","RNA Pol
ymerase II Transcription","Innate Immune System","DNA Double-Strand Break Repair",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Diseases of metabolism","Metabolism of lipids","
Nervous system development","Signaling by GPCR","Cytokine Signaling in Immune system","Biological oxidations","Platelet homeostasis","Cell Cycle Checkpoints","Platelet activation","signaling and aggre
gation","Potassium Channels","Abacavir transport and metabolism","Disorders of transmembrane transporters","Cardiac conduction","Generic Transcription Pathway","Toll-like Receptor Cascades","Homology 
Directed Repair","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Diseases of carbohydrate metabolism","Sphingolipid metabolism","Mitotic G1 phase an
d G1/S transition","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Signaling by Interleukins","Phase
 I - Functionalization of compounds","Platelet calcium homeostasis","Metabolism of steroids","G1/S DNA Damage Checkpoints","SARS-CoV Infections","Uptake and actions of bacterial toxins","Platelet Aggr
egation (Plug Formation)","Tandem pore domain potassium channels","Abacavir transmembrane transport","SLC transporter disorders","GPCR downstream signalling","Phase 3 - rapid repolarisation","Axon gui
dance","Neurotransmitter clearance","HIV Infection","Transcriptional regulation by RUNX3","Toll Like Receptor 4 (TLR4) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Glycogen storage diseases","Glycosphingolipid metabolism","Toll
 Like Receptor 5 (TLR5) Cascade","G1/S Transition","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate t
ype","Reduction of cytosolic Ca++ levels","Transcriptional regulation by RUNX2","Bile acid and bile salt metabolism","p53-Dependent G1/S DNA damage checkpoint","Potential therapeutics for SARS","SARS-
CoV-1 Infection","Uptake and function of anthrax toxins","TWIK related potassium channel (TREK)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic 
intolerance (OI)","Transcriptional Regulation by MECP2","Transcriptional Regulation by TP53","G alpha (i) signalling events","G alpha (q) signalling events","Semaphorin interactions","Serotonin cleara
nce from the synaptic cleft","Host Interactions of HIV factors","RUNX3 Regulates Immune Response and Cell Migration","MyD88-independent TLR4 cascade","HDR through Single Strand Annealing (SSA)","Mitot
ic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","MyD88 cascade initiated on plasma mem
brane","Activation of the pre-replicative complex","Biosynthesis of maresins","Amine ligand-binding receptors","Interleukin-1 signaling",Xenobiotics,"RUNX2 regulates bone development","Recycling of bi
le acids and salts","p53-Dependent G1 DNA Damage Response","Translation of structural proteins","Synthesis of bile acids and bile salts","SARS-CoV-1 Genome Replication and Transcription","Peptide liga
nd-binding receptors","Nucleotide-like (purinergic) receptors","MECP2 regulates neuronal receptors and channels","Regulation of TP53 Activity","Opioid Signalling","Gastrin-CREB signalling pathway via 
PKC and MAPK","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear Envelope (NE) Reassembly","Activation of 
AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs",Adrenoceptors,"MAP3K8 (TPL2)-dependent MAPK1/3 activati
on","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Dopamine receptors","Serotonin receptors","RUNX2 regulates osteoblast differentiation",
"Muscarinic acetylcholine receptors","Stabilization of p53","Maturation of spike protein","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Replication of the SARS-CoV-1 genome",
"Tachykinin receptors bind tachykinins","Adenosine P1 receptors","Regulation of TP53 Expression and Degradation","G-protein activation","EGFR Transactivation by Gastrin","Sema4D induced cell migration
 and growth-cone collapse","Nef and signal transduction","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","IKK complex recruitment mediated by RIP1","Initiation of Nu
clear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","Ras activation upon Ca2+ inf
lux through NMDA receptor","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CALM1,DRD1,DRD2,DRD5,HRH1,HTR2A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{AKOS024366260,MCULE-5539512526,MCULE5539512526,"MCULE 5539512526",ST50999687,"Fluphenazine dihydrochloride","Fluphenazine hydrochloride",146-56-5,146565,"146 56 5",Prolixin,Anatensol,Moditen,Permitil
,"Fluphenazine (dihydroch",S4569,Prestw-320,"Fluphenazine (dihydrochloride)"}

> <pdid>
PD009883

> <targets>
{Dopamine Receptor}

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

> <pubchem_cids>
{43834425,67356,71777408}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 11  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
   -2.5981    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  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14419

> <plate>
PLATE 002

> <well>
A3

> <supplier_cmpd_name>
Acetaminophen

> <ctcr_id>
2187

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)Nc1ccc(O)cc1

> <pd_targets>
{CA13,ALOX5AP,CA2,ALDH1A1,PTGS2,CA1,CA12,CA3,MAPT,CA9,CYP1A1,ALOX15,CA15,KMT2A,MEN1,CA7,MB,TSHR,CYP3A4,CA14,CA4,PTGS1,TRPV1,FAAH,PTGES3}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Unclassified protein","Membrane receptor","Ion channel",Lyase,Oxidoreductase,"Cytochrome P450",Reader,"Family A G protein-coupled receptor","V
oltage-gated ion channel",Hydrolase,"Cytochrome P450 family 1",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Transient receptor potential channel","Cytochrome P450 family 
1A","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Endocannabinoid turnover",Cyclooxygenase,"CY
P1 family",Lipoxygenases,"Glycoprotein hormone receptors","CYP3 family","Transient Receptor Potential channels","<i>N</i>-Acylethanolamine turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Immune System","Neuronal System","Cellular responses to external stimuli",Disease,"Reversible hydration of carbon dioxide","Metabolism of lipids","O2/CO2 ex
change in erythrocytes","Biological oxidations","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Cellular responses to stress","Intracellular oxygen transport","Infectiou
s disease","Ion channel transport","Fatty acid metabolism","Erythrocytes take up carbon dioxide and release oxygen","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving
 mediators (SPMs)","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Leishmania infection","Stimuli-sensing channels","Cellu
lar response to heat stress","Arachidonic acid metabolism","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Interleukin-12 family signaling","Activation of NMDA receptors and postsynaptic event
s","Regulation of gene expression by Hypoxia-inducible Factor","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","TRP channels
","HSF1-dependent transactivation","Synthesis of 5-eicosatetraenoic acids","Biosynthesis of DPAn-3 SPMs","Interleukin-12 signaling","Post NMDA receptor activation events",Xenobiotics,"Anti-inflammator
y response favouring Leishmania parasite infection","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Attenuation phase","Gene and protein expression by JAK-STAT sig
naling after Interleukin-12 stimulation","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","
Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{FAAH,PTGS1,PTGS2,TRPV1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{acetaminophen,Paracetamol,4-Acetamidophenol,4Acetamidophenol,103-90-2,103902,N-(4-Hydroxyphenyl)acetamide,N(4Hydroxyphenyl)acetamide,Tylenol,APAP,Panadol,Acetaminofen,Datril,N-Acetyl-p-aminophenol,NA
cetylpaminophenol,p-Hydroxyacetanilide,pHydroxyacetanilide,4'-Hydroxyacetanilide,4'Hydroxyacetanilide,p-Acetamidophenol,pAcetamidophenol,Algotropyl,Lonarid,Naprinol,p-Acet,pAcet,T0065,1500101,Prestw-8
68,Acetaminophen,ACETAMINOPHEN}

> <pdid>
PD002492

> <targets>
{COX,Endogenous Metabolite,Histone Acetyltransferase}

> <classes>
{analgesic,antipyretic,Epigenetics,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{1983}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 30  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
    0.0102   -7.5017    0.0000 C   0  0
    1.3123   -8.2482    0.0000 C   0  0
    1.3177   -9.7490    0.0000 C   0  0
    2.6197  -10.4955    0.0000 N   0  0
    2.6252  -11.9963    0.0000 C   0  0
    1.3274  -12.7485    0.0000 C   0  0
    1.3298  -14.2485    0.0000 C   0  0
    0.0320  -15.0006    0.0000 O   0  0
    2.6300  -14.9964    0.0000 N   0  0
    2.6325  -16.4964    0.0000 C   0  0
    3.9279  -14.2443    0.0000 C   0  0
    5.2281  -14.9922    0.0000 O   0  0
    3.9254  -12.7443    0.0000 N   0  0
    5.2233  -11.9922    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  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 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 28  9  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14420

> <plate>
PLATE 002

> <well>
A4

> <supplier_cmpd_name>
Urapidil hydrochloride

> <ctcr_id>
691

> <supplier_cmpd_id>
.

> <smiles>
COc1ccccc1N2CCN(CCCNC3=CC(=O)N(C)C(=O)N3C)CC2

> <pd_targets>
{MAPT,HTR1A,CYP2C9,ADRA1A,ADRA1B,ADRA1D,CHRM1,TSHR,LMNA,CYP2C19,CYP3A4,BLM,PMP22}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor",Enzyme,"Other nuclear protein","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","
Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Monoamine receptor","Cytochrome P450 family 2C","Glycohormone receptor","Cytochrome P450 family 3A","Serotonin 
receptor","Cytochrome P450 2C9","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Glycoprotein hormone 
receptors","CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction",Metabolism,Disease,"Cell Cycle","DNA Repair","Developmental Biology","Transmission across Chemical Synapses","Signaling by GPCR","Biological oxidations","Infec
tious disease",Mitotic,"Metabolism of lipids","DNA Double-Strand Break Repair","Nervous system development","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Pha
se I - Functionalization of compounds","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Sc
hwann cell myelination","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and sur
vival","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Post NMDA receptor activation events","Amine l
igand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","Ac
tivation of AMPK downstream of NMDARs","Serotonin receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Re
assembly","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 exc
hange"}

> <broad_targets>
{HTR1A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{urapidil,34661-75-1,34661751,Ebrantil,Eupressyl,Mediatensyl,Uraprene,UNII-A78GF17HJS,UNIIA78GF17HJS,"NSC 310405",B-66256,B66256,C20H29N5O3,A78GF17HJS,"6-((3-(4-(2-Methoxyphenyl)-1-piperazinyl)propyl)
amino)-1,3-dimethyluracil","6((3(4(2Methoxyphenyl)1piperazinyl)propyl)amino)1,3dimethyluracil",MLS003115907,6-(3-(4-(o-Methoxyphenyl)-1-piperazin,6(3(4(oMethoxyphenyl)1piperazin,T0165,T0088,1503100,Ur
apidil,"Urapidil hydrochloride",URAPIDIL}

> <pdid>
PD013272

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{5639}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 29  0  0  1  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    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 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
   -2.5998    1.4986    0.0000 C   0  0  2  0  0  0
   -3.8983    0.7460    0.0000 C   0  0
   -5.1997    1.4920    0.0000 C   0  0
   -6.4964    0.7381    0.0000 C   0  0
   -6.4919   -0.7619    0.0000 C   0  0
   -5.1906   -1.5080    0.0000 C   0  0
   -3.8938   -0.7540    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.9001    3.7500    0.0000 C   0  0
   -3.8996    5.2500    0.0000 C   0  0
   -2.6003    5.9996    0.0000 C   0  0
   -2.5999    7.4996    0.0000 Cl  0  0
   -1.3016    5.2491    0.0000 C   0  0
   -1.3020    3.7491    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  8  1  0
 14 11  1  6
 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
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14421

> <plate>
PLATE 002

> <well>
A5

> <supplier_cmpd_name>
Cetirizine dihydrochloride

> <ctcr_id>
382

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)COCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3

> <pd_targets>
{HRH1,TEK,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Protease,"Family A G protein-coupled receptor",Kinase,"Voltage-gated ion channel","Cysteine protease","Small molecule receptor (family A GPCR)","Protein Kinas
e","Potassium channels","Cysteine protease CA clan","Monoamine receptor","TK protein kinase group","Voltage-gated potassium channel","Cysteine protease C1A family","Histamine receptor","Tyrosine prote
in kinase Tie family"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Catalytic receptors","Voltage-gated ion channels","Histamine receptors","Receptor kinases","Potassium channels","TK: Tyrosine kinase","Voltage-
gated potassium channels","Receptor tyrosine kinases (RTKs)","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Signaling by GPCR","MAPK family signaling cascades","Cardiac conduction","GPCR ligand binding","MAPK1/MAPK3 signaling","Phase 3 - rapid repolarisation","Cl
ass A/1 (Rhodopsin-like receptors)","RAF/MAP kinase cascade","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{H230000000,Levocetirizine,130018-77-8,130018778,"130018 77 8",Xyzal,(R)-cetirizine,(R)cetirizine,"(R) cetirizine",(-)-Cetirizine,()Cetirizine,"( ) Cetirizine",UNII-6U5EA9RT2O,UNII6U5EA9RT2O,"UNII 6U5
EA9RT2O","(R)-Cetirizine dihydrochloride","(R)Cetirizine dihydrochloride","(R) Cetirizine dihydrochloride",6U5EA9RT2O,Xarlin,"(2-(4-((R)-(4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic aci
d","(2(4((R)(4chlorophenyl)(phenyl)methyl)piperazin1yl)ethoxy)acetic acid","(2 (4 ((R) (4 chlorophenyl)(phenyl)methyl)piperazin 1 yl)ethoxy)acetic acid",SMR000466315,Vozet,R-,R,T1469,T0089,SAM00124657
5,"Cetirizine dihydrochloride",CPD000466315}

> <pdid>
PD003052

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{1549000,28145931}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
   10.1017   -3.0234    0.0000 H   0  3
    7.6017   -3.0234    0.0000 Cl  0  5
    3.1332   -7.5416    0.0000 C   0  0
    4.6332   -7.5468    0.0000 C   0  0
    5.1017   -6.1218    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 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
    1.2941   -3.7520    0.0000 C   0  0
   -0.0047   -3.0016    0.0000 C   0  0
   -1.3041   -3.7511    0.0000 C   0  0
   -1.3046   -5.2511    0.0000 C   0  0
   -0.0059   -6.0016    0.0000 C   0  0
    1.2935   -5.2521    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   0  0
  3  4  1  0
  4  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  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 16  1  0
  6 22  1  0
 22  3  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14422

> <plate>
PLATE 002

> <well>
A6

> <supplier_cmpd_name>
Antazoline hydrochloride

> <ctcr_id>
2294

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].C1CN=C(CN(Cc2ccccc2)c3ccccc3)N1

> <pd_targets>
{IMPA1,HRH1,TSHR,CYP1A2,LMNA,KMT2A,LEF,CYP2D6,TAAR1,HIF1A,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Epigenetic regulator","Transcription factor",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450",Reader,Protease,Eraser,"Small molecu
le receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 1",Bromodomain,"Metallo protease","Cytochrome P450 family 2","Lysine demethylase","Monoamine receptor","Glycohor
mone receptor","Cytochrome P450 family 1A","Metallo protease MAE clan","Cytochrome P450 family 2D","Jumonji domain-containing","Histamine receptor","Cytochrome P450 1A1","Metallo protease M34 family",
"Cytochrome P450 2D6","Trace amine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Inositol phosphate turnover","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Inositol monophosphatase","Histamine receptors","Glycoprotein hormone re
ceptors","CYP1 family","2.1.1.43 Histone methyltransferases (HMTs)","CYP2 family: drug metabolising subset","Trace amine receptor","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Cell Cycle","Gene expression (Transcription)","Cellular responses to external stimuli","Inositol phosphate metabolism","Signaling by GPCR","Infectious diseas
e","Biological oxidations",Mitotic,"RNA Polymerase II Transcription","Cellular responses to stress","Synthesis of IP2",IP,"and Ins in the cytosol","GPCR ligand binding","Leishmania infection","Phase I
 - Functionalization of compounds","M Phase","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Cellular response to hypoxia","Class A/1 (Rhodopsin-like receptors)","Leishmania 
parasite growth and survival","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Uptake and function of anthrax toxins","Oxygen-depe
ndent proline hydroxylation of Hypoxia-inducible Factor Alpha","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase","RUN
X1 regulates genes involved in megakaryocyte differentiation and platelet function","Histamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylat
ed or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{antihistamine}

> <synonyms>
{REGIDforCID17275,REGID-for-CID-17275,"REGID for CID 17275","Antazoline hydrochloride",2508-72-7,2508727,"Antazoline HCl","Antazoline (hydrochloride)","2-(N-Benzylanilinomethyl)-2-imidazoline hydrochl
oride","2(NBenzylanilinomethyl)2imidazoline hydrochloride",UNII-FP8Q8F72JH,UNIIFP8Q8F72JH,N-benzyl-N-(4,NbenzylN(4,5-dihydro-1H-imidazol-2-ylmethyl)anili,5dihydro1Himidazol2ylmethyl)anili,T0092,S4199,
Prestw-258}

> <pdid>
PD002471

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{17275,657291}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 26  0  0  0  0            999 V2000
    1.1065    2.8606    0.0000 C   0  0
   -0.3930    2.8217    0.0000 C   0  0
   -1.1760    4.1011    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  3
   -2.5947    1.4650    0.0000 C   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
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  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  0
 11 12  1  0
 12  6  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  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  CHG  1   4   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14423

> <plate>
PLATE 002

> <well>
A7

> <supplier_cmpd_name>
Ipratropium bromide monohydrate

> <ctcr_id>
7023

> <supplier_cmpd_id>
.

> <smiles>
CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3

> <pd_targets>
{CHRM1,CHRM3,CHRM2,CHRM5,CHRM4,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator",Enzyme,"Family A G protein-coupled receptor",Reader,Transferase,"Small molecule receptor (family A GPCR)",Bromodomain,"Monoamine receptor","Acetylcholine re
ceptor"}

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

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

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

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{ipratropium,Atrovent,60205-81-4,60205814,"60205 81 4","Atrovent Hfa","Ipratropium bromide monohydrate",CHEMBL1237108,Ipraxa,Prestwick0_000575,Prestwick0000575,Prestwick0-000575,"Prestwick0 000575",Pr
estwick1_000575,Prestwick1000575,Prestwick1-000575,"Prestwick1 000575",Prestwick1,SAM002564215,CPD001906775}

> <pdid>
PD002966

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3746}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 60 67  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 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
   -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
   -5.0972   -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
   -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
   15.2923   -1.5000    0.0000 C   0  0
   13.9932   -0.7500    0.0000 N   0  0
   13.9932    0.7500    0.0000 C   0  0
   12.6942    1.5000    0.0000 C   0  0
   11.3951    0.7500    0.0000 C   0  0
    9.9694    1.2135    0.0000 N   0  0
    9.5037    2.6376    0.0000 C   0  0
    8.0353    2.9478    0.0000 C   0  0
    7.5670    4.3728    0.0000 C   0  0
    6.0988    4.6799    0.0000 C   0  0
    5.0987    3.5619    0.0000 C   0  0
    5.5669    2.1368    0.0000 C   0  0
    7.0352    1.8298    0.0000 C   0  0
    9.0877    0.0000    0.0000 C   0  0
    7.5970   -0.1561    0.0000 C   0  0
    6.9869   -1.5264    0.0000 C   0  0
    7.8686   -2.7399    0.0000 C   0  0
    9.3603   -2.5831    0.0000 C   0  0
    9.9694   -1.2135    0.0000 C   0  0
   11.3951   -0.7500    0.0000 C   0  0
   12.6942   -1.5000    0.0000 C   0  0
   25.5893   -0.9054    0.0000 O   0  0
   25.5898    0.5946    0.0000 S   0  0
   26.8893    1.3437    0.0000 O   0  0
   26.8884   -0.1560    0.0000 O   0  0
   24.2900    1.3450    0.0000 C   0  0
   24.2900    2.8450    0.0000 C   0  0
   22.9910    3.5950    0.0000 C   0  0
   21.6919    2.8450    0.0000 C   0  0
   21.6919    1.3450    0.0000 C   0  0
   22.9910    0.5950    0.0000 C   0  0
   22.9910   -0.9050    0.0000 C   0  0
   21.6919   -1.6550    0.0000 C   0  0
   20.3929   -0.9050    0.0000 C   0  0
   20.3929    0.5950    0.0000 C   0  0
   19.0931    1.3454    0.0000 S   0  0
   19.0936    2.8454    0.0000 O   0  0
   17.7936    0.5962    0.0000 O   0  0
   17.7945    2.0960    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  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
 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  5  2  0
 20 21  1  0
 21  2  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 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
 27 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
 40 41  1  0
 41 26  2  0
 41 42  1  0
 42 23  1  0
 43 44  1  0
 44 45  2  0
 44 46  2  0
 44 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
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 51  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 57 60  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14424

> <plate>
PLATE 002

> <well>
A8

> <supplier_cmpd_name>
Mebhydrolin napadisylate

> <ctcr_id>
1975

> <supplier_cmpd_id>
.

> <smiles>
CN1CCc2n(Cc3ccccc3)c4ccccc4c2C1.CN5CCc6n(Cc7ccccc7)c8ccccc8c6C5.O[S](=O)(=O)c9cccc%10c9cccc%10[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW45,"Mebhydrolin napadisylate",6153-33-9,6153339,Diazoline,"Mebhydrolin napadisilate","Mebhydroline Napadisylate","Mebhydrolin (napadisylate)","Mebhydroline 1,5-naphthalenedisulfonate salt","Mebh
ydroline 1,5naphthalenedisulfonate salt",UNII-O5G04RB25M,UNIIO5G04RB25M,"mebhydroline 1,5-naphthalenedisulfonate","mebhydroline 1,5naphthalenedisulfonate",Diazolin,T0113,Prestw-455,"Mebhydroline 1,5-n
aphtalenedisulfonate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{22529}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 32  0  0  1  0            999 V2000
    3.8912   -5.2570    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 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
   -3.1882    2.6401    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0  1  0  0  0
   -5.0133   -0.4928    0.0000 N   0  0
   -6.2410    0.3691    0.0000 C   0  0
   -4.9986   -1.9927    0.0000 C   0  0
   -3.5675   -2.4422    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0  2  0  0  0
   -1.8266   -2.4149    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2953   -3.5558    0.0000 O   0  0
   10.2927   -2.0558    0.0000 C   0  0
   11.5907   -1.3040    0.0000 O   0  0
    8.9914   -1.3081    0.0000 C   0  0
    8.9914    0.1919    0.0000 C   0  0
    7.6924    0.9419    0.0000 C   0  0
    6.3933    0.1919    0.0000 C   0  0
    6.3933   -1.3081    0.0000 C   0  0
    7.6924   -2.0581    0.0000 C   0  0
    7.6924   -3.5581    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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 10  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  1
 17 19  1  0
 19  9  1  0
 19 20  2  0
 20  6  1  0
 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
 29 30  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14425

> <plate>
PLATE 002

> <well>
A9

> <supplier_cmpd_name>
Physostigmine Salicylate

> <ctcr_id>
5291

> <supplier_cmpd_id>
.

> <smiles>
CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1.OC(=O)c4ccccc4O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS026749799,"Physostigmine salicylate",57-64-7,57647,"Eserine salicylate",UNII-2046ZRO9VU,UNII2046ZRO9VU,"57-64-7 (salicylate)","57647 (salicylate)",MLS000028388,2046ZRO9VU,CHEBI:48883,SMR000058606
,"Isopto Eserine","Physostol salicylate",SR-01000075341,SR01000075341,Physostigmine,T0130,1500486,"Physostigmine Salicylate","PHYSOSTIGMINE SALICYLATE"}

> <pdid>

> <targets>
{}

> <classes>
{anticholinesterase,miotic,cholinergic}

> <pubchem_cids>
{5992,657348}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 23  0  0  0  0            999 V2000
    4.9852    2.6764    0.0000 C   0  0
    3.8856    1.6562    0.0000 N   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.4522    2.0983    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
   -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
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    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  2  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 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14426

> <plate>
PLATE 002

> <well>
A10

> <supplier_cmpd_name>
Mirtazapine

> <ctcr_id>
2914

> <supplier_cmpd_id>
.

> <smiles>
CN1CCN2C(C1)c3ccccc3Cc4cccnc24

> <pd_targets>
{ADRA2A,HTR2A,DRD2,HTR2C,HTR7,CYP2C19,CYP2D6,ADRA2C,HTR1A,SLC6A2,TSHR,CYP2C9,ADRA2B,ADRA1A,ADRA1B,ADRA1D,HRH1,CYP1A2,DRD3,HTR3A,OPRK1,AMPC,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Electrochemical transporter","Ligand-gated ion channel",Hydrolase,"Small molecule recepto
r (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","5HT3 receptor","Monoamine receptor","Cytochrome P450 f
amily 2C","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Glycohormone receptor","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Adrenergic receptor","Se
rotonin receptor","Dopamine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C9","Histamine receptor","Cytochrome P450 1A1","Opioid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels",Adrenoceptors,"5-Hydroxytryptamine receptors","Dopamine receptors","CYP2 family: drug meta
bolising subset","Glycoprotein hormone receptors","Histamine receptors","CYP1 family","5-HT<sub>3</sub> receptors","Opioid receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System","Gene expression (Transcription)","Signaling by GPCR","Infectious disease","Biological oxidations","Transmission across Chemical Synapses","
RNA Polymerase II Transcription","GPCR ligand binding","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic Tran
scription Pathway","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Amine ligand-b
inding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"MECP2 regulates neuronal receptors and channels",Adrenoceptors,"Serotonin receptors","Dopamine recep
tors","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Histamine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,HTR2A,HTR2C}

> <broad_moa>
{"adrenergic receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{mirtazapine,85650-52-8,85650528,Remeron,61337-67-5,61337675,Mepirzepine,Remergil,Zispin,Remergon,Mirtazepine,Rexer,6-Azamianserin,6Azamianserin,"Remeron SolTab",Mepirzapin,Mirtazipine,Promyrtil,Norse
t,"ORG 3770",Mirtazapina,Avanza,Mirtazapinum,"Mirtazapinum (INN-Latin)","Mirtazapinum (INNLatin)",Mi,T0137,SAM001246659,Prestw-1144,Mirtazapine,CPD000466347}

> <pdid>
PD000124

> <targets>
{5-HT Receptor,Adrenergic Receptor,Histamine Receptor}

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

> <pubchem_cids>
{4205}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 33  0  0  1  0            999 V2000
    6.6910   -7.0166    0.0000 C   0  0
    7.4003   -5.6949    0.0000 N   0  3
    8.8853   -5.4831    0.0000 C   0  0
    9.1427   -4.0053    0.0000 C   0  0
    7.8169   -3.3038    0.0000 C   0  0
    6.7615   -4.3518    0.0000 C   0  0  2  0  0  0
    5.2835   -4.0912    0.0000 C   0  0
    4.7693   -2.6812    0.0000 C   0  0
    3.2913   -2.4206    0.0000 O   0  0
    2.7771   -1.0106    0.0000 C   0  0  2  0  0  0
    3.7409    0.1388    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    1.8128   -2.1606    0.0000 C   0  0
    2.3262   -3.5699    0.0000 C   0  0
    1.3624   -4.7193    0.0000 C   0  0
   -0.1149   -4.4593    0.0000 C   0  0
   -1.0787   -5.6087    0.0000 Cl  0  0
   -0.6283   -3.0499    0.0000 C   0  0
    0.3355   -1.9006    0.0000 C   0  0
   11.3563   -1.6166    0.0000 O   0  0
   11.3563   -3.1166    0.0000 C   0  0
   10.0570   -3.8662    0.0000 O   0  0
   12.6563   -3.8666    0.0000 C   0  0
   13.9563   -3.1166    0.0000 C   0  0
   15.2563   -3.8666    0.0000 C   0  0
   15.2563   -5.3666    0.0000 O   0  5
   16.5556   -3.1171    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  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  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
 10 18  1  6
 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
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
M  CHG  2   2   1  31  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14427

> <plate>
PLATE 002

> <well>
A11

> <supplier_cmpd_name>
Clemastine fumarate

> <ctcr_id>
2907

> <supplier_cmpd_id>
.

> <smiles>
C[NH+]1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3.OC(=O)/C=C/C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW30,"CLEMASTINE FUMARATE",14976-57-9,14976579,Tavist,Agasten,"Clemastine hydrogen fumarate","Meclastine fumarate",Tavegil,"Clemastine (fumarate)",UNII-19259EGQ3D,UNII19259EGQ3D,CHEBI:3739,Meclopr
odine,Aloginan,Xolamin,19259EGQ3D,"14976-57-9 (FUMARATE)","14976579 (FUMARATE)",Alphamin,Anhistan,C,S1847,1500191,Prestw-306,"Clemastine Fumarate",CLEMASTINE,"Clemastine fumarate"}

> <pdid>

> <targets>
{Histamine Receptor,Autophagy}

> <classes>
{antihistaminic,Neuronal Signaling,Autophagy,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{5281069,6426695}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 39 43  0  0  0  0            999 V2000
    8.7657    0.7487    0.0000 Br  0  5
   -2.4932   -2.7883    0.0000 C   0  0
   -2.1940   -3.7425    0.0000 C   0  0
   -3.2095   -4.8465    0.0000 O   0  0
   -0.7292   -4.0692    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
   -2.5988    6.0004    0.0000 N   0  0
   -2.6013    7.5004    0.0000 C   0  0
   -3.9015    8.2483    0.0000 C   0  0
   -5.1993    7.4963    0.0000 O   0  0
   -5.1969    5.9963    0.0000 C   0  0
   -3.8967    5.2483    0.0000 C   0  0
    2.5192   -4.4342    0.0000 N   0  3
    1.0588   -4.5290    0.0000 C   0  0
    0.7400   -5.9948    0.0000 C   0  0
    2.0355   -6.7509    0.0000 C   0  0
    3.1550   -5.7524    0.0000 C   0  0
    4.0201   -4.4415    0.0000 C   0  0
    4.7649   -5.7445    0.0000 C   0  0
    6.2649   -5.7518    0.0000 C   0  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 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
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  0
 19 21  1  0
 21 10  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  6  1  0
 24  9  1  0
 24 25  1  0
 17 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
  7 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 32 37  1  0
 37 38  1  0
 38 39  2  0
M  CHG  2   1  -1  32   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14428

> <plate>
PLATE 002

> <well>
B2

> <supplier_cmpd_name>
Rocuronium bromide

> <ctcr_id>
1403

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{CHRM2,CHRNA2,HTR3A}

> <broad_moa>
{"acetylcholine receptor antagonist"}

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

> <pdid>
PD010055

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{22058233}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 26  0  0  0  0            999 V2000
   14.0825   -5.2598    0.0000 H   0  3
   11.5825   -5.2598    0.0000 Cl  0  5
    9.0819   -9.7710    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0187    0.0000 O   0  0
    6.4833   -9.7656    0.0000 O   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
    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 C   0  0
   -2.5951   -3.0039    0.0000 N   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
  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 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  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 21  1  0
 19 27  2  0
 27 15  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14429

> <plate>
PLATE 002

> <well>
B3

> <supplier_cmpd_name>
Roxatidine Acetate hydrochloride

> <ctcr_id>
5802

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1

> <pd_targets>
{HRH2}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine 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>
{HRH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{AKOS026749808,AKOS005067597,"roxatidine acetate hydrochloride",93793-83-0,93793830,"ROXATIDINE ACETATE HCl",Roxit,Gastralgin,Altat,"HOE 760",TZU-0460,TZU0460,"Roxatidine (Acetate Hydrochloride)",Hoe-
760,Hoe760,UNII-60426GOR1E,UNII60426GOR1E,2-Acetoxy-N-(3-(3-(1-piperi,2AcetoxyN(3(3(1piperi,T0157,S1880,SAM001246547,Prestw-428,"Roxatidine Acetate hydrochloride","Roxatidine Acetate HCl",CPD000469144
}

> <pdid>
PD009203

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{67108342,16640927,10949026,56704}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 34  0  0  0  0            999 V2000
   15.4003    1.1322    0.0000 Cl  0  0
   12.9003    1.1322    0.0000 Cl  0  0
   10.3996   -1.4837    0.0000 O   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 N   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
   -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
   -3.8912    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
   -6.4848    8.2644    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
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 O   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
  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  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 20  1  0
 13 21  1  0
 21 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
 29 31  2  0
 31 24  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 10  1  0
 34 21  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14430

> <plate>
PLATE 002

> <well>
B4

> <supplier_cmpd_name>
Mitoxantrone hydrochloride

> <ctcr_id>
1609

> <supplier_cmpd_id>
.

> <smiles>
Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12

> <pd_targets>
{NFKB1,STK33,ALOX15,UBA3,USP2,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,MAPT,ROS1,MAPK1,BLM,NPSR1,MPG,KMT2A,MEN1,KDM4E,L3MBTL1,ALD,TP53,LMNA,RECQL,FTL,POLB,DYRK1A,PIM1,APEX1,RORC,PMP22,NFO,ALDH1A1,TOP2A,CHRM1,SL
CO1B3,BTK,CYP2D6,HIF1A,PKM,CYP1A2,POL,LANA1,THPO,IMPA1,BLA(TEM-2),NSD2,HTT,CYP3A4,PYK,SLC22A1,ABCB1,PAX8,ERBB2,HTR2C,CHRM2,ABCC1,MTOR,KCNH2,CHRM4,SLC22A2,NAE1,FYN,SLC47A2,SLC6A2,SLC47A1,CACNA1C,CACNA1
D,CACNA1F,CACNA1S,ABCG2,EGFR,SLC22A3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel",Kinase,Oxidoreductase,Ligas
e,Protease,"Family A G protein-coupled receptor",Reader,Eraser,"Nuclear receptor",Hydrolase,Isomerase,"Electrochemical transporter","Cytochrome P450",Writer,Transferase,"Primary active transporter","V
oltage-gated ion channel","Protein Kinase","Cysteine protease","Peptide receptor (family A GPCR)",Bromodomain,"Lysine demethylase","Methyl-lysine/arginine binding protein","Nuclear hormone receptor su
bfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 1","Protein methyltransferase","Cytochrome P450 family 3","
ATP-binding cassette","Potassium channels","Voltage-gated calcium channel","CAMK protein kinase group","Cysteine protease CA clan","Other protein kinase group","TK protein kinase group","CMGC protein 
kinase group","Short peptide receptor (family A GPCR)","Jumonji domain-containing","MBT domain","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC21/SLCO family of organic anion 
transporting polypeptides","Cytochrome P450 family 2D","Cytochrome P450 family 1A","SET domain","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","ABCB subfamily","AB
CC subfamily","Atypical protein kinase group","Voltage-gated potassium channel","SLC47 family of multidrug and toxin extrusion transporters","SLC06 neurotransmitter transporter family","ABCG subfamily
","CAMK protein kinase unique family","Cysteine protease C19 family","Other protein kinase CK2 family","Tyrosine protein kinase Sev family","CMGC protein kinase MAPK family","Neuropeptide receptor","C
MGC protein kinase DYRK family","CAMK protein kinase PIM family","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Tyrosine protein kinase Tec family","Cytochrome P450 
2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","Serotonin receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Src family","CMGC protein kin
ase ERK1","CMGC protein kinase Dyrk1 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Peptidases and proteinases","Catalytic receptors","G protein-coupled receptors","Chromatin modifying enzyme
s","Nuclear hormone receptors","DNA topoisomerases","SLC superfamily of solute carriers","Cytochrome P450","2.7.1.40 Pyruvate kinases","Inositol phosphate turnover","ATP-binding cassette transporter f
amily","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"CA: Cysteine (C) Peptidases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"Neuropeptide S receptor","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","SLCO family of organ
ic anion transporting polypeptides","CYP2 family: drug metabolising subset","CYP1 family","Inositol monophosphatase","CYP3 family","SLC22 family of organic cation and anion transporters","ABCB subfami
ly","5-Hydroxytryptamine receptors","ABCC subfamily",Atypical,"Potassium channels","SLC47 family of multidrug and toxin extrusion transporters","SLC6 neurotransmitter transporter family","ABCG subfami
ly","CAMK-unique family","C19: Ubiquitin-specific protease","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYR
K) family","PIM family","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","Monoamine transporter subfamily","Recept
or tyrosine kinases (RTKs)","ERK subfamily","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","FRAP subfamily","Type XVII RTKs: ROS receptors","Tec family","Type I RTKs: ErbB (epidermal growth
 factor) receptor family","Src family"}

> <pathway_reactome>
{"Immune System",Metabolism,"Gene expression (Transcription)","Neuronal System","DNA Repair",Disease,"Cell Cycle","Vesicle-mediated transport","Developmental Biology","Signal Transduction","Cellular r
esponses to external stimuli",Hemostasis,"Transport of small molecules","Muscle contraction","Cytokine Signaling in Immune system","Metabolism of lipids","Innate Immune System","RNA Polymerase II Tran
scription","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Infectious disease","Base Excision Repair","Cell Cycle Checkpoints",Mitotic,"Membrane Trafficking","Diseases of sig
nal transduction by growth factor receptors and second messengers","Nervous system development","Biological oxidations","Signaling by GPCR","Cellular responses to stress","Metabolism of carbohydrates"
,"Platelet activation","signaling and aggregation","Inositol phosphate metabolism","SLC-mediated transmembrane transport","Abacavir transport and metabolism","Cardiac conduction","Disorders of transme
mbrane transporters","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","C-type lectin receptors (CLRs)","Generic Transcription Pathway","Neurotransmitter receptor
s and postsynaptic signal transmission","Toll-like Receptor Cascades","Homology Directed Repair","Leishmania infection","Base-Excision Repair","AP Site Formation","G1/S DNA Damage Checkpoints","M Phas
e","trans-Golgi Network Vesicle Budding","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","FLT3 signaling in disease","EGR2 and SOX10-mediated initiation of Schwann cell 
myelination","Phase I - Functionalization of compounds","GPCR ligand binding","Metabolism of steroids","Cellular response to hypoxia","Glucose metabolism","Platelet Aggregation (Plug Formation)","Synt
hesis of IP2",IP,"and Ins in the cytosol","Transport of bile salts and organic acids","metal ions and amine compounds","Abacavir transmembrane transport","Axon guidance","Fatty acid metabolism","Phase
 3 - rapid repolarisation","HIV Infection","SLC transporter disorders","GPCR downstream signalling","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","CLEC7A (Dectin-1) signaling","T
ranscriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Leishmania parasite growth and survival",Depurination,"p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","G0 and Early G1","Signaling by FLT3 ITD and TKD mutants","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX3","Ethanol oxi
dation","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Parasite infection","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypox
ia-inducible Factor Alpha",Glycolysis,"Transcriptional Regulation by MECP2","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Semaphorin interactions","Arachidonic acid m
etabolism","Host Interactions of HIV factors","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (q) signalling events","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","Dectin-1 m
ediated noncanonical NF-kB signaling","Regulation of TP53 Activity","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","An
ti-inflammatory response favouring Leishmania parasite infection","Cleavage of the damaged purine","p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Re
pair","STAT5 activation downstream of FLT3 ITD mutants","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","RUNX3 Regulates Immune Response and Cell Migration","Tr
anscription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Recycling of bile acids and salts","Leishmania phagocytosis",Xenobiotics,"Processing of DNA double
-strand break ends","Regulation of MECP2 expression and activity","Biosynthesis of maresins","Organic cation transport","Sema4D in semaphorin signaling","Synthesis of Leukotrienes (LT) and Eoxins (EX)
","The role of Nef in HIV-1 replication and disease pathogenesis","Gastrin-CREB signalling pathway via PKC and MAPK","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protec
tins and resolvins","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated ant
i-inflammatory cytokines production","Regulation of TP53 Activity through Methylation","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","FCGR3A-mediated p
hagocytosis","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","Sema4D induced cell migration and growth-cone collapse","Seroton
in receptors","Nef and signal transduction","EGFR Transactivation by Gastrin","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous D
NA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{RESTW38,"RESTW 38",AKOS015896216,AKOS015896367,FT-0628954,FT0628954,"FT 0628954",A835043,"Mitoxantrone hydrochloride",70476-82-3,70476823,"70476 82 3","Mitoxantrone dihydrochloride","Mitoxantrone HCl
",Novantrone,Novantron,"Mitoxantrone (dihydrochloride)","Mitoxantrone 2HCl",Mitozantrone,"MITOXANTHRONE HYDRO",T0158,1503278,Prestw-385,"MITOXANTHRONE HYDROCHLORIDE"}

> <pdid>
PD004112

> <targets>
{PKC,Topoisomerase}

> <classes>
{antineoplastic,Cell Cycle/DNA Damage,Epigenetics,TGF-beta/Smad}

> <pubchem_cids>
{45108240,51082}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 30  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
    0.0102   -7.5017    0.0000 C   0  0
    1.3123   -8.2482    0.0000 C   0  0
    1.3177   -9.7490    0.0000 C   0  0
    2.6197  -10.4955    0.0000 N   0  0
    2.6252  -11.9963    0.0000 C   0  0
    1.3274  -12.7485    0.0000 C   0  0
    1.3298  -14.2485    0.0000 C   0  0
    0.0320  -15.0006    0.0000 O   0  0
    2.6300  -14.9964    0.0000 N   0  0
    2.6325  -16.4964    0.0000 C   0  0
    3.9279  -14.2443    0.0000 C   0  0
    5.2281  -14.9922    0.0000 O   0  0
    3.9254  -12.7443    0.0000 N   0  0
    5.2233  -11.9922    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  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 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 17  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 28  9  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14431

> <plate>
PLATE 002

> <well>
B5

> <supplier_cmpd_name>
Urapidil

> <ctcr_id>
691

> <supplier_cmpd_id>
.

> <smiles>
COc1ccccc1N2CCN(CCCNC3=CC(=O)N(C)C(=O)N3C)CC2

> <pd_targets>
{MAPT,HTR1A,CYP2C9,ADRA1A,ADRA1B,ADRA1D,CHRM1,TSHR,LMNA,CYP2C19,CYP3A4,BLM,PMP22}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor",Enzyme,"Other nuclear protein","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","
Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Monoamine receptor","Cytochrome P450 family 2C","Glycohormone receptor","Cytochrome P450 family 3A","Serotonin 
receptor","Cytochrome P450 2C9","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Glycoprotein hormone 
receptors","CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction",Metabolism,Disease,"Cell Cycle","DNA Repair","Developmental Biology","Transmission across Chemical Synapses","Signaling by GPCR","Biological oxidations","Infec
tious disease",Mitotic,"Metabolism of lipids","DNA Double-Strand Break Repair","Nervous system development","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Pha
se I - Functionalization of compounds","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Sc
hwann cell myelination","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and sur
vival","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Post NMDA receptor activation events","Amine l
igand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","Ac
tivation of AMPK downstream of NMDARs","Serotonin receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Re
assembly","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 exc
hange"}

> <broad_targets>
{HTR1A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{urapidil,34661-75-1,34661751,Ebrantil,Eupressyl,Mediatensyl,Uraprene,UNII-A78GF17HJS,UNIIA78GF17HJS,"NSC 310405",B-66256,B66256,C20H29N5O3,A78GF17HJS,"6-((3-(4-(2-Methoxyphenyl)-1-piperazinyl)propyl)
amino)-1,3-dimethyluracil","6((3(4(2Methoxyphenyl)1piperazinyl)propyl)amino)1,3dimethyluracil",MLS003115907,6-(3-(4-(o-Methoxyphenyl)-1-piperazin,6(3(4(oMethoxyphenyl)1piperazin,T0165,T0088,1503100,Ur
apidil,"Urapidil hydrochloride",URAPIDIL}

> <pdid>
PD013272

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{5639}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 43 46  0  0  1  0            999 V2000
   10.2003    1.9943    0.0000 Br  0  5
    7.7003    1.9943    0.0000 Br  0  5
    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  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
   -1.2991    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
   -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  1  0  0  0
   -6.5611    2.3779    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0  1  0  0  0
   -4.2297    5.2071    0.0000 C   0  0
   -5.7225    5.3543    0.0000 C   0  0  1  0  0  0
   -6.3238    3.9802    0.0000 C   0  0  2  0  0  0
   -7.7858    3.6531    0.0000 O   0  0
   -8.8026    4.7570    0.0000 C   0  0
   -8.3548    6.1886    0.0000 C   0  0
  -10.2664    4.4294    0.0000 O   0  0
   -6.4799    6.6470    0.0000 N   0  3
   -7.9799    6.6344    0.0000 C   0  0
   -5.0005    6.6221    0.0000 C   0  0
   -4.2602    7.9267    0.0000 C   0  0
   -5.0198    9.2201    0.0000 C   0  0
   -6.5198    9.2089    0.0000 C   0  0
   -7.2601    7.9043    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    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
    0.0002   -3.0008    0.0000 N   0  3
    1.3008   -3.7481    0.0000 C   0  0
   -1.2638   -2.2315    0.0000 C   0  0
   -2.5620   -2.9829    0.0000 C   0  0
   -2.5603   -4.4829    0.0000 C   0  0
   -1.2604   -5.2315    0.0000 C   0  0
    0.0378   -4.4800    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  9  8  1  1
  9 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  1  1
 16 18  1  0
 18 12  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  1
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 13 33  1  0
 33  9  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 36  7  1  0
 36 37  1  1
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 37  1  0
M  CHG  4   1  -1   2  -1  26   1  37   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14432

> <plate>
PLATE 002

> <well>
B6

> <supplier_cmpd_name>
Pancuronium bromide

> <ctcr_id>
4818

> <supplier_cmpd_id>
.

> <smiles>
[Br-].[Br-].CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(C)=O)[N+]5(C)CCCCC5)[C@@]2(C)C[C@@H]1[N+]6(C)CCCCC6

> <pd_targets>
{RAD52,LMNA,KCNN1,KCNN2,KCNN3,MTOR,CHRNA1,CHRNB1,CHRND,CHRNE,CHRNG,CHRNA2,CHRM2,CHRM3}

> <pathway_gtopdb>
{"Other nuclear protein","Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel",Kinase,"Ligand-gated ion channel","Family A G protein-coupled receptor","Potassium channels","Protein Kina
se","Nicotinic acetylcholine receptor","Small molecule receptor (family A GPCR)","Calcium-activated potassium channel","Atypical protein kinase group","Nicotinic acetylcholine receptor alpha subunit",
"Monoamine receptor","Atypical protein kinase PIKK family","Acetylcholine receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Kinases (EC 2.7.x.x)","Ligand-gated ion channels","G protein-coupled receptors",Atypical,"Nicotinic acetylcholine receptors","Acetylcholine receptors (muscarinic)","
Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle","Gene expression (Transcription)","Neuronal System","Signal Transduction","DNA Double-Strand Break Repair",Mitotic,"RNA Polymerase II Transcription","Transmission across Che
mical Synapses","Signaling by GPCR","Homology Directed Repair","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","HDR th
rough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Transcriptional Regulation by TP53","Acetylcholine binding and downstream events","Class A/1 (R
hodopsin-like receptors)","HDR through Single Strand Annealing (SSA)","Mitotic Anaphase","Regulation of TP53 Activity","Postsynaptic nicotinic acetylcholine receptors","Amine ligand-binding receptors"
,"Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Muscarinic acetylcholine receptors","Init
iation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{CHRM2,CHRM3,CHRNA1,CHRNA2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"PANCURONIUM BROMIDE",Pavulon,15500-66-0,15500660,"Pancuronium dibromide",Mioblock,"ORG NA 97","Pancuronium (dibromide)","Pancuronii bromidum","Bromuro de pancuronio","Bromure de pancuronium",UNII-U9
LY9Y75X2,UNIIU9LY9Y75X2,CHEBI:7908,"ORG-NA 97","ORGNA 97","NA 97",U9LY9Y75X2,Bromure,S2497,Prestw-1034,"Pancuronium bromide"}

> <pdid>
PD009549

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{27350}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  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
   -2.5981   -1.5000    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 N   0  0
    3.9571   -5.3730    0.0000 C   0  0
    4.9646   -6.4842    0.0000 C   0  0
    4.2192   -7.7859    0.0000 C   0  0
    2.7509   -7.4791    0.0000 C   0  0
    1.6337   -8.4801    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
  6  8  2  0
  8  2  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  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14433

> <plate>
PLATE 002

> <well>
B7

> <supplier_cmpd_name>
Nefiracetam

> <ctcr_id>
3469

> <supplier_cmpd_id>
.

> <smiles>
Cc1cccc(C)c1NC(=O)CN2CCCC2=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor agonist","benzodiazepine receptor agonist"}

> <synonyms>
{Nefiracetam,77191-36-7,77191367,"N-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide","N(2,6dimethylphenyl)2(2oxopyrrolidin1yl)acetamide",Translon,"DM 9384",Motiva,DM-9384,DM9384,UNII-1JK12GX30N
,UNII1JK12GX30N,"1-Pyrrolidineacetamide, N-(2,6-dimethylphenyl)-2-oxo-","1Pyrrolidineacetamide, N(2,6dimethylphenyl)2oxo","N-(2,6-Dimethylphenyl)-2-oxo-1-pyrrolidineacetamide","N(2,6Dimethylphenyl)2ox
o1pyrrolidineacetamide",DZL,T0169,S1969}

> <pdid>
PD002742

> <targets>
{GABA Receptor}

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

> <pubchem_cids>
{71157}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    8.6400   -1.0822    0.0000 H   0  3
    6.1400   -1.0822    0.0000 Cl  0  5
   -2.9790   -5.5336    0.0000 C   0  0
   -2.9537   -4.0338    0.0000 N   0  0
   -1.6420   -3.3046    0.0000 C   0  0
   -1.6167   -1.8039    0.0000 C   0  0
   -0.3049   -1.0747    0.0000 C   0  0
   -0.2800    0.4200    0.0000 C   0  0
    0.0000    2.2500    0.0000 C   0  0
   -0.4900    3.3700    0.0000 C   0  0
   -0.5500    1.7600    0.0000 C   0  0
   -2.0000    1.1200    0.0000 C   0  0
   -3.4200    1.7700    0.0000 C   0  0
   -4.6300    0.8200    0.0000 C   0  0
   -4.4000   -0.6700    0.0000 C   0  0
   -2.9800   -1.2400    0.0000 C   0  0
   -1.7900   -0.2300    0.0000 C   0  0
    0.7800    1.1200    0.0000 C   0  0
    1.8800    2.2400    0.0000 C   0  0
    3.3200    1.7500    0.0000 C   0  0
    3.6400    0.2500    0.0000 C   0  0
    2.5000   -0.7300    0.0000 C   0  0
    1.0400   -0.2000    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  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  8  1  0
 17 12  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  8  1  0
 23 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14434

> <plate>
PLATE 002

> <well>
B8

> <supplier_cmpd_name>
Maprotiline hydrochloride

> <ctcr_id>
3721

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{SLC6A2}

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

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

> <pdid>
PD009633

> <targets>
{"Reuptake inhibitor"}

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

> <pubchem_cids>
{71478,657219}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
   14.4385   -0.9482    0.0000 H   0  3
   11.9385   -0.9482    0.0000 Br  0  5
   -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
    4.2098   -4.6537    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
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  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  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14435

> <plate>
PLATE 002

> <well>
B9

> <supplier_cmpd_name>
Homatropine Bromide

> <ctcr_id>
5485

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

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

> <pdid>
PD006610

> <targets>
{}

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

> <pubchem_cids>
{5821,45033137,23146865}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14436

> <plate>
PLATE 002

> <well>
B10

> <supplier_cmpd_name>
Ticagrelor

> <ctcr_id>
3171

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 19  0  0  0  0            999 V2000
   10.2559   -5.2436    0.0000 C   0  0
    8.7644   -5.4025    0.0000 C   0  0
    8.1567   -6.7739    0.0000 C   0  0
    7.8797   -4.1902    0.0000 N   0  0
    6.3873   -4.3492    0.0000 C   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 N   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   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
   -1.6317   -2.2458    0.0000 O   0  0
    8.4849   -2.8168    0.0000 C   0  0
    7.5993   -1.6061    0.0000 C   0  0
    9.9761   -2.6548    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  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
 15 16  2  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14437

> <plate>
PLATE 002

> <well>
B11

> <supplier_cmpd_name>
Pramiracetam

> <ctcr_id>
2731

> <supplier_cmpd_id>
.

> <smiles>
CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{pramiracetam,68497-62-1,68497621,"Pramiracetam (INN)",N-(2-(di(propan-2-yl)amino)ethyl)-2-(2-oxopyrrolidin-1-yl)acetamide,N(2(di(propan2yl)amino)ethyl)2(2oxopyrrolidin1yl)acetamide,UNII-4449F8I3LE,UN
II4449F8I3LE,N-(2-(diisopropylamino)ethyl)-2-(2-oxopyrrolidin-1-yl)acetamide,N(2(diisopropylamino)ethyl)2(2oxopyrrolidin1yl)acetamide,1-Pyrrolidineacetamide,1Pyrrolidineacetamide,N-(2-(bis(1-methyleth
yl),N(2(bis(1methylethyl),T0183,S2594,Pramiracetam}

> <pdid>
PD010924

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{51712}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 25  0  0  0  0            999 V2000
    3.3303   -4.5744    0.0000 Cl  0  0
    2.7822   -3.1780    0.0000 C   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 N   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
   -0.7500   -1.5574    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
   -3.1484   -0.7186    0.0000 N   0  0
   -4.1145    0.4339    0.0000 C   0  0
   -5.5920    0.1754    0.0000 C   0  0
   -6.1069   -1.2335    0.0000 N   0  0
   -5.1442   -2.3838    0.0000 C   0  0
   -3.6667   -2.1253    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
  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  2  3
 14 15  1  0
 15  5  1  0
 15 16  2  0
 16  2  1  0
 13 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_L2600_Neuronal signaling compound library

> <id>
14438

> <plate>
PLATE 002

> <well>
C2

> <supplier_cmpd_name>
N-Desmethylclozapine

> <ctcr_id>
12057

> <supplier_cmpd_id>
.

> <smiles>
Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1

> <pd_targets>
{KCNH2,CYP3A4,CYP1A2,CYP2D6,CHRM1,MTOR,CHRM5,CHRM2,CHRM4,CHRM3,DRD2,DRD3,HTR7,HTR6}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor",Kinase,"Potassium channels","Cytochrome P450 family 3","Cytochrome P450 fa
mily 1","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Protein Kinase","Voltage-gated potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450
 family 2D","Monoamine receptor","Atypical protein kinase group","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6","Acetylcholine receptor","Atypical protein kinase PIKK family","Dopam
ine receptor","Serotonin receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Potassium channels","CYP3 family","CYP1 family","CYP2 family: dru
g metabolising subset","Acetylcholine receptors (muscarinic)",Atypical,"Dopamine receptors","5-Hydroxytryptamine receptors","Voltage-gated potassium channels","Phosphatidyl inositol 3' kinase-related 
kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Cardiac conduction","Metabolism of lipids","Biological oxidations","Signaling by GPCR","RNA Polymerase
 II Transcription","Infectious disease","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","G
eneric Transcription Pathway","Leishmania infection","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulatio
n by TP53","Leishmania parasite growth and survival","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishma
nia parasite infection","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Muscarinic acetylcholine receptors","Regulation of TP
53 Expression and Degradation","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Degradation"}

> <broad_targets>
{HTR2C}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{DESMETHYLCLOZAPIN,N-Desmethylclozapine,NDesmethylclozapine,Norclozapine,6104-71-8,6104718,Desmethylclozapine,Demethylclozapine,Normethylclozapine,"N-desmethyl clozapine","Ndesmethyl clozapine",N-desm
ethyl-clozapine,Ndesmethylclozapine,UNII-1I9001LWY8,UNII1I9001LWY8,NDMC,"8-Chloro-11-(1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine","8Chloro11(1piperazinyl)5Hdibenzo(b,e)(1,4)diazepine",N-DEMET,NDEMET
,T5158}

> <pdid>
PD021872

> <targets>
{5-HT2C,D4,¦Ä-opioid receptor,Drug Metabolite,mAChR,Opioid Receptor,Virus Protease}

> <classes>
{GPCR/G Protein,Neuroscience,Endocrinology/Hormones,Anti-infection,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{135409468}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 12  0  0  1  0            999 V2000
    1.9135   -4.8267    0.0000 C   0  0
    1.0280   -3.6160    0.0000 C   0  0
    1.6332   -2.2426    0.0000 C   0  0  2  0  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
   -1.6317   -2.2458    0.0000 O   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    0.0000 N   0  0
    4.0097   -3.2952    0.0000 O   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  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14439

> <plate>
PLATE 002

> <well>
C3

> <supplier_cmpd_name>
Levetiracetam

> <ctcr_id>
3019

> <supplier_cmpd_id>
.

> <smiles>
CC[C@H](N1CCCC1=O)C(N)=O

> <pd_targets>
{SV2A,CACNA1B,LMNA}

> <pathway_gtopdb>
{Transporter,"Ion channel","Electrochemical transporter","Voltage-gated ion channel","Vesicular neurotransmitter transporter family","Voltage-gated calcium channel","Other nuclear protein"}

> <pathway_chembl>
{Transporters,"Ion channels","SLC superfamily of solute carriers","Voltage-gated ion channels","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels","Atypical SLC22B
 subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Infectious disease","Transmission across Chemical Synapses","Uptake and actions of bacterial toxins","Presynaptic depolarization and calcium channel opening","Neurotoxicity
 of clostridium toxins","Toxicity of botulinum toxin type A (botA)","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of
 Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CACNA1B,SCN1A,SV2A}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Levetiracetam,102767-28-2,102767282,Keppra,(S)-2-(2-Oxopyrrolidin-1-yl)butanamide,(S)2(2Oxopyrrolidin1yl)butanamide,"Keppra XR","ucb L059","UCB-L 059","UCBL 059",(2S)-2-(2-oxopyrrolidin-1-yl)butanami
de,(2S)2(2oxopyrrolidin1yl)butanamide,UCB-L059,UCBL059,Levetiracetamum,Spritam,(S)-alpha-Ethyl-2-oxo-1-pyrrolidineacetamide,(S)alphaEthyl2oxo1pyrrolidineacetamide,SIB-S1,SIBS1,(-)-(S)-a,()(S)a,T0192,S
AM001246539,Prestw-1427,CPD000466303}

> <pdid>
PD001324

> <targets>
{DNA Methyltransferase}

> <classes>
{Epigenetics}

> <pubchem_cids>
{5284583}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 39 38  0  0  0  0            999 V2000
   21.6880   -2.2520    0.0000 O   0  0
   19.1880   -2.2520    0.0000 O   0  0
   16.6880   -2.2520    0.0000 Ca  0  2
    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
    1.2948   -3.7516    0.0000 O   0  5
    3.8926   -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
    0.0000    1.5000    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
   -3.8915   -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
   14.1874   -0.7553    0.0000 C   0  0
   12.8870   -1.5031    0.0000 C   0  0
   12.8849   -3.0039    0.0000 C   0  0
   11.5846   -3.7516    0.0000 O   0  5
   14.1824   -3.7566    0.0000 O   0  0
   11.5888   -0.7500    0.0000 C   0  0
   11.5888    0.7500    0.0000 C   0  0
   10.2898    1.5000    0.0000 C   0  0
    8.9907    0.7500    0.0000 C   0  0
    8.9907   -0.7500    0.0000 C   0  0
    7.6925   -1.5031    0.0000 O   0  0
    7.6947   -3.0039    0.0000 C   0  0
    6.3982   -3.7585    0.0000 C   0  0
    6.4034   -5.2585    0.0000 C   0  0
    7.7051   -6.0040    0.0000 C   0  0
    9.0015   -5.2495    0.0000 C   0  0
    8.9963   -3.7495    0.0000 C   0  0
   10.2898   -1.5000    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  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  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  2  0
 21  9  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 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
 37 38  2  0
 38 33  1  0
 31 39  2  0
 39 27  1  0
M  CHG  3   3   2   7  -1  25  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14440

> <plate>
PLATE 002

> <well>
C4

> <supplier_cmpd_name>
Fenoprofen calcium dihydrate

> <ctcr_id>
5936

> <supplier_cmpd_id>
.

> <smiles>
O.O.[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c3cccc(Oc4ccccc4)c3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fenoprofen calcium salt dihydrate","Fenoprofen (Calcium hydrate)",71720-56-4,71720564,"Fenoprofen calcium salt hydrate","Feneprofen calcium salt dihydrate",C30H30CaO8,MFCD00242722,AKOS025311090,CCG-
270042,CCG270042,M446,"Fenoprofen calcium dihy",T0184,Prestw-754,S3027,"Fenoprofen calcium dihydrate","Fenoprofen calcium hydrate"}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{44119558,64747}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
   -2.5972   -1.5031    0.0000 C   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 O   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
    0.0030    2.9951    0.0000 Cl  0  0
   -5.1932    3.0130    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  2  0
  8 10  1  0
  4 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
 13 19  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14441

> <plate>
PLATE 002

> <well>
C5

> <supplier_cmpd_name>
Diclofenac

> <ctcr_id>
10954

> <supplier_cmpd_id>
.

> <smiles>
c1ccc(c(c1)CC(=O)O)Nc1c(cccc1Cl)Cl

> <pd_targets>
{NFO,AKR1C3,HIF1A,GAA,CYP2C9,PTGS1,CYP3A4,PTGS2,ALD,BLM,FTL,TSHR,PPARG,FABP1,TTR,UGT1A10,ABCB11,CXCL8,UGT1A1,ASIC3,TRPM3,AKR1B10,UGT1A6,UGT1A9,UGT1A7,ALB,FABP2,CACNA1C,TRPA1,SLC22A6,CXCR1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Membrane receptor","Auxiliary transport protein","Secreted protein",Transporter,"Ion channel",Hydrolase,"Cytochrome P450",Oxidoreductase,"Family 
A G protein-coupled receptor","Nuclear receptor","Fatty acid binding protein family",Transferase,"Primary active transporter","Ligand-gated ion channel","Voltage-gated ion channel","Electrochemical tr
ansporter","Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Acid-sensing ion channel","Voltage-ga
ted calcium channel","Transient receptor potential channel","SLC superfamily of solute carriers","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Glycohormone receptor","Nuclear hormone recept
or subfamily 1 group C","ABCB subfamily","SLC22 family of organic cation and anion transporters","Chemokine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 
group C member 3","CXC chemokine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Eicosanoid turnover","3.2.1.- Glycosidases","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Fatty a
cid-binding proteins",Transthyretin,"ATP-binding cassette transporter family","UDP glucuronosyltransferases (UGT)","Ligand-gated ion channels","Voltage-gated ion channels","SLC superfamily of solute c
arriers","Prostaglandin synthases","CYP2 family: drug metabolising subset",Cyclooxygenase,"CYP3 family","Glycoprotein hormone receptors","1C. Peroxisome proliferator-activated receptors","ABCB subfami
ly","Acid-sensing (proton-gated) ion channels (ASICs)","Transient Receptor Potential channels","Voltage-gated calcium channels","SLC22 family of organic cation and anion transporters","Chemokine recep
tors","Organic anion transporters (OATs)"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli",Disease,"DNA Repair","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction","Transport of small molecules","Developme
ntal Biology","Metabolism of lipids","Cellular responses to stress","Diseases of metabolism","Biological oxidations","DNA Double-Strand Break Repair","Membrane Trafficking","Infectious disease","RNA P
olymerase II Transcription","Signaling by GPCR","Ion channel transport","Metabolism of vitamins and cofactors","Nervous system development","SLC-mediated transmembrane transport","Metabolism of steroi
ds","Cellular response to hypoxia","Diseases of carbohydrate metabolism","Phase I - Functionalization of compounds","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",
"Homology Directed Repair","trans-Golgi Network Vesicle Budding","Leishmania infection","Generic Transcription Pathway","Regulation of lipid metabolism by PPARalpha","GPCR downstream signalling","Phas
e II - Conjugation of compounds","GPCR ligand binding","Metabolic disorders of biological oxidation enzymes","Stimuli-sensing channels","Metabolism of fat-soluble vitamins","Triglyceride metabolism","
Axon guidance","Transport of bile salts and organic acids","metal ions and amine compounds","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alp
ha","Glycogen storage diseases","Cytochrome P450 - arranged by substrate type","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","HDR through Homologo
us Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Transcriptional Regulation by MECP2","PPARA activates gene exp
ression","G alpha (i) signalling events",Glucuronidation,"Class A/1 (Rhodopsin-like receptors)","Defective UGT1A1 causes hyperbilirubinemia","TRP channels","Retinoid metabolism and transport","Triglyc
eride catabolism","NCAM signaling for neurite out-growth","Organic cation/anion/zwitterion transport","Synthesis of bile acids and bile salts","Glycogen storage disease type II (GAA)",Xenobiotics,"Syn
thesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishma
nia parasite infection","MECP2 regulates transcription factors","Visual phototransduction","Peptide ligand-binding receptors","Recycling of bile acids and salts","NCAM1 interactions","Organic anion tr
ansport","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-i
nflammatory cytokines production","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Chemokine receptors bind chemokines",
"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{AKR1C3,ALOX5,ASIC1,ASIC3,KCNQ2,KCNQ3,PLA2G2A,PPARG,PTGS1,PTGS2,SCN4A}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{diclofenac,15307-86-5,15307865,"Diclofenac acid",dichlofenac,Voltaren,Diclofenacum,Diclophenac,"2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid","2(2((2,6Dichlorophenyl)amino)phenyl)acetic acid",D
iclofenaco,Voltarol,"2-(2,6-Dichloroanilino)phenylacetic Acid","2(2,6Dichloroanilino)phenylacetic Acid","Diclofenac resinate",Cataflam,2-(2-(2,2(2(2,6,T0196,Diclofenac}

> <pdid>
PD009905

> <targets>
{COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{3033}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 18  0  0  0  0            999 V2000
   10.3769   -1.2692    0.0000 H   0  3
    7.8769   -1.2692    0.0000 Cl  0  5
    2.2129    2.1611    0.0000 C   0  0
    2.6544    0.7275    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
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4008   -2.9088    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    2.0761   -1.8075    0.0000 C   0  0
    1.0222   -2.8748    0.0000 C   0  0
    1.4196   -4.3212    0.0000 C   0  0
    2.8709   -4.7003    0.0000 C   0  0
    3.9249   -3.6329    0.0000 C   0  0
    5.3762   -4.0120    0.0000 O   0  0
    3.5275   -2.1865    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  1  0
 10 11  1  0
 10 12  1  0
 12  5  1  0
  5 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
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14442

> <plate>
PLATE 002

> <well>
C6

> <supplier_cmpd_name>
Meptazinol hydrochloride

> <ctcr_id>
858

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CCC1(CCCCN(C)C1)c2cccc(O)c2

> <pd_targets>
{BCHE,ACHE,SLC22A1}

> <pathway_gtopdb>
{Enzyme,Transporter,Hydrolase,"Electrochemical transporter","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters"}

> <pathway_chembl>
{Enzymes,Transporters,"Acetylcholine turnover","SLC superfamily of solute carriers","SLC22 family of organic cation and anion transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","SLC-mediated transmembrane transport","Phospholipid metabolism","Transport of bile salts and organic acids","metal ions and amine com
pounds","Glycerophospholipid biosynthesis","Organic cation/anion/zwitterion transport","Synthesis of PC","Organic cation transport"}

> <broad_targets>
{BCHE}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{RESTW100,"MEPTAZINOL HYDROCHLORIDE",59263-76-2,59263762,"Meptazinol HCl","Meptazinol (hydrochloride)","3-(3-Ethylhexahydro-1-methyl-1H-azepin-3-yl)phenol hydrochloride","3(3Ethylhexahydro1methyl1Haze
pin3yl)phenol hydrochloride","IL-22811 hydrochloride","IL22811 hydrochloride","WY-22811 hydrochloride","WY22811 hydrochloride","Meptazinol hydrochloride (USAN)",59263-7,592637,T0201,Prestw-1004,"Mepta
zinol hydrochloride"}

> <pdid>
PD013172

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{65483,57516064}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
   11.9554   -0.0975    0.0000 H   0  3
    9.4554   -0.0975    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    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
   -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
    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
  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
 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  8  1  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14443

> <plate>
PLATE 002

> <well>
C7

> <supplier_cmpd_name>
Protriptyline hydrochloride

> <ctcr_id>
2879

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CNCCCC1c2ccccc2C=Cc3ccccc13

> <pd_targets>
{SULT1A1,NFO,KMT2A,MEN1,KDM4E,PMP22,SLC6A2,NFKB1,HSD17B10,SLC6A4,ADORA3,CYP3A4,THPO,HRH1,SULT2A1,CYP2D6,TP53,LMNA,SLC6A3,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Transporter,"Other cytosolic protein","Membrane receptor","Transcription factor","Other nuclear protein",Transferase,Hydrolase,Reader,Eraser,"Elec
trochemical transporter",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Bromodomain,"Lysine demethylase","SLC superfamily of solute carriers","Small molecule receptor (family A
 GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Jumonji domain-containing","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family
 3A","Monoamine receptor","Cytochrome P450 family 2D","Adenosine receptor","Cytochrome P450 3A4","Histamine receptor","Cytochrome P450 2D6","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","SLC superfamily of solute carriers","G protein-coupled receptors","Cytochrome P450","1.14.11.- Histone demethylases","SLC6 neurotransmitt
er transporter family","Adenosine receptors","CYP3 family","Histamine receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Developmental Biology",Disease,"Immune System","Neuronal System","Signal Transduction",Hemostasis,"Cell Cycle","Biological oxidations","Nervous system development","Disorders of transmemb
rane transporters","Cytokine Signaling in Immune system","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Signaling by GPCR","Metabolism of lipids","Platelet activa
tion","signaling and aggregation","Cell Cycle Checkpoints",Mitotic,"Phase II - Conjugation of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","SLC transporter disorders","S
ignaling by Interleukins","Branched-chain amino acid catabolism","Neurotransmitter clearance","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (P
lug Formation)","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","M Phase","Cytosolic sulfonation of small molecules","Defective SLC6A2 causes orthostatic intolerance (OI)","In
terleukin-1 family signaling","Serotonin clearance from the synaptic cleft","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","p5
3-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Interleukin-1 signaling","Nucleotide-like (purinergic) recep
tors","Biosynthesis of maresins","Amine ligand-binding receptors",Xenobiotics,"p53-Dependent G1 DNA Damage Response","Mitotic Anaphase","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Adenosine P1 recep
tors","Biosynthesis of maresin-like SPMs","Histamine receptors","CYP2E1 reactions","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Autodegradation of th
e E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SLC6A2,SLC6A4}

> <broad_moa>
{"tricyclic antidepressant"}

> <synonyms>
{"Protriptyline hydrochloride",1225-55-4,1225554,Maximed,Vivactil,"Protriptyline (hydrochloride)",Concordin,Triptyl,"Triptil hydrochloride","Normethyl EX4442",MK-240,MK240,UNII-44665V00O8,UNII44665V00
O8,MLS000069697,Triptil,Vivactyl,"Protriptyline HCl",SM,1505984,Prestw-930,"PROTRYPTYLINE HYDROCHLORIDE"}

> <pdid>
PD010089

> <targets>
{AChE}

> <classes>
{antidepressant,Neuronal Signaling}

> <pubchem_cids>
{6603149,657385,14667}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 27  0  0  0  0            999 V2000
    5.1894   -6.0108    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    2.5915   -6.0067    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   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
   -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
    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 N   0  0
   10.3023   -0.3804    0.0000 O   0  0
   10.3023   -1.8804    0.0000 C   0  0
    9.0030   -2.6300    0.0000 O   0  0
   11.6023   -2.6304    0.0000 C   0  0
   12.9023   -1.8804    0.0000 C   0  0
   12.9037   -0.3796    0.0000 C   0  0
   11.6051    0.3712    0.0000 O   0  0
   14.2030    0.3700    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  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
  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
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14444

> <plate>
PLATE 002

> <well>
C8

> <supplier_cmpd_name>
Brompheniramine hydrogen maleate

> <ctcr_id>
952

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CCC(c1ccc(Br)cc1)c2ccccn2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Brompheniramine maleate",980-71-2,980712,"Brompheniramine hydrogen maleate","Parabromdylamine maleate",Veltane,Dimetane-ten,Dimetaneten,"Brompheniramine (maleate)",Lodrane,"980-71-2 (maleate)","9807
12 (maleate)","Brompheniramine maleate (USP)","Dimetapp Allergy",MLS,S2585,1505530,1503985,Prestw-475,"DEXCHLORPHENIRAMINE MALEATE","BROMPHENIRAMINE MALEATE"}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{antihistamine,"H1 antihistamine","Neuronal Signaling"}

> <pubchem_cids>
{5281067}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 36 37  0  0  0  0            999 V2000
   12.7943   -3.0140    0.0000 H   0  3
   10.2943   -3.0140    0.0000 Cl  0  5
    6.4876   -5.2643    0.0000 C   0  0
    6.4912   -3.7643    0.0000 N   0  0
    7.7922   -3.0178    0.0000 C   0  0
    5.1937   -3.0100    0.0000 C   0  0
    4.3263   -3.5077    0.0000 O   0  0
    5.1972   -1.5092    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    3.9012    0.7447    0.0000 C   0  0
    2.6029    1.4977    0.0000 N   0  0
    1.3008    0.7531    0.0000 C   0  0
    0.0049    1.5084    0.0000 C   0  0
    0.0110    3.0084    0.0000 C   0  0
   -1.2731    2.2332    0.0000 O   0  0
    1.3132    3.7531    0.0000 C   0  0
    2.6091    2.9977    0.0000 C   0  0
    0.0519    4.4885    0.0000 C   0  0
    1.3711    5.2023    0.0000 C   0  0
    1.4125    6.7018    0.0000 C   0  0
    0.1347    7.4873    0.0000 C   0  0
    0.1761    8.9868    0.0000 Cl  0  0
   -1.1846    6.7735    0.0000 C   0  0
   -1.2259    5.2740    0.0000 C   0  0
    6.4990   -0.7623    0.0000 C   0  0
    7.7960   -1.5158    0.0000 C   0  0
    9.0971   -0.7693    0.0000 C   0  0
    9.1011    0.7307    0.0000 C   0  0
    7.8041    1.4842    0.0000 C   0  0
    6.5030    0.7377    0.0000 C   0  0
    3.8959   -2.2567    0.0000 C   0  0
    3.8926   -3.7567    0.0000 C   0  0
    2.5919   -4.5039    0.0000 C   0  0
    1.2945   -3.7510    0.0000 C   0  0
    1.2978   -2.2510    0.0000 C   0  0
    2.5985   -1.5039    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  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
 14 16  1  0
 16 17  1  0
 17 11  1  0
 14 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
  8 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
  8 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14445

> <plate>
PLATE 002

> <well>
C9

> <supplier_cmpd_name>
Loperamide hydrochloride

> <ctcr_id>
1861

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4

> <pd_targets>
{TSHR,THPO,ADRA1B,ABCB11,CES2,KMT2A,MEN1,HTT,ALOX15,CYP2D6,ALOX12,CHRM1,ADRA1A,OPRD1,CALM,CYP3A4,OPRM1,SLC22A1,TEK,LMNA,REP,OPRK1,CYP1A2,CACNA1C,SCN1A,SCN2A,SCN3A,RORC,TP53,FTL,PMP22,BLM,NPSR1,NFO,GMN
N,ADRB2,DRD3,MTOR,SIGMAR1,SCN5A,HTR2B,KCNH2,SLC6A4,HRH2,ABCB1,POMC,CALM1}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Transporter,Enzyme,"Epigenetic regulator","Other nuclear protein","Ion channel","Transcription factor","Family A G protein-coupled receptor","Primary active
 transporter",Hydrolase,Reader,Oxidoreductase,"Cytochrome P450","Electrochemical transporter",Kinase,Transferase,"Voltage-gated ion channel","Nuclear receptor","Peptide receptor (family A GPCR)","Smal
l molecule receptor (family A GPCR)","ATP-binding cassette",Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 3","SLC superfamily of solute carriers","Protein Kinase","Cytochrome P450 fam
ily 1","Voltage-gated calcium channel","Voltage-gated sodium channel","Nuclear hormone receptor subfamily 1","Potassium channels","Glycohormone receptor","Monoamine receptor","ABCB subfamily","Cytochr
ome P450 family 2D","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","TK protein kinase group","Cytochrome P450 family 1A","
Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Voltage-gated potassium channel","SLC06 neurotransmitter transporter family","Adrenergic receptor","Cytochrome P450 2D6",
"Acetylcholine receptor","Opioid receptor","Cytochrome P450 3A4","Tyrosine protein kinase Tie family","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide recept
or","Dopamine receptor","Atypical protein kinase PIKK family","Serotonin receptor","Histamine receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Ion channels","G protein-coupled receptors","ATP-binding cassette transporter family","Eicosanoid turnover","Cytochrome P450","SLC superfamily 
of solute carriers","Catalytic receptors","Anti-infective targets","Voltage-gated ion channels","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Sigma receptors","Glycoprotein hormone receptors",Ad
renoceptors,"ABCB subfamily",Lipoxygenases,"CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Opioid receptors","CYP3 family","SLC22 family of organic cation and anion tra
nsporters","Receptor kinases","Viral protein targets","CYP1 family","Voltage-gated calcium channels","1F. Retinoic acid-related orphans","Neuropeptide S receptor","Dopamine receptors",Atypical,"Voltag
e-gated sodium channels","5-Hydroxytryptamine receptors","Potassium channels","SLC6 neurotransmitter transporter family","Histamine receptors","Organic cation transporters (OCT)","TK: Tyrosine kinase"
,"Coronavirus (CoV) proteins","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","Monoamine transporter subfamily","Receptor tyrosine kinases (RTKs)","F
RAP subfamily","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{Disease,Hemostasis,"Signal Transduction",Metabolism,"Gene expression (Transcription)","Transport of small molecules","Cell Cycle","Developmental Biology","Vesicle-mediated transport","DNA Repair","Mu
scle contraction","Neuronal System","Infectious disease","Platelet activation","signaling and aggregation","Signaling by GPCR","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcr
iption","SLC-mediated transmembrane transport","MAPK family signaling cascades",Mitotic,"Nervous system development","Cell Cycle Checkpoints","Membrane Trafficking","DNA Double-Strand Break Repair","C
ardiac conduction","Transmission across Chemical Synapses","Abacavir transport and metabolism","Leishmania infection","Platelet Aggregation (Plug Formation)","GPCR ligand binding","Metabolism of stero
ids","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","Transport of bile salts and or
ganic acids","metal ions and amine compounds","MAPK1/MAPK3 signaling","M Phase","SARS-CoV Infections","Axon guidance","G1/S DNA Damage Checkpoints","trans-Golgi Network Vesicle Budding","EGR2 and SOX1
0-mediated initiation of Schwann cell myelination","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Phase 3 - rapid repolarisation","Neurotransmitter clearance","Abacavir transmembra
ne transport","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","T
ranscriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Organic cation
/anion/zwitterion transport","RAF/MAP kinase cascade","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","Mitotic Metaphase and Anaphase","SARS-CoV-2 Infection","NCAM signaling for neurite o
ut-growth","SARS-CoV-1 Infection","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Golgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","G1/S Transition","Transcriptional Regulation by TP53","Potential therapeutics for SARS","L1CAM interactions","Serotonin clearance from the synaptic cleft","Activation o
f NMDA receptors and postsynaptic events","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Synthesis of bile acids and bile salts","Regulation of 
MECP2 expression and activity","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Peptide ligand-binding receptors","Biosynthesis of maresins","Opioid Signalling","Organic cation transport","SMAD2/SMAD3:SMAD4
 heterotrimer regulates transcription","Mitotic Anaphase","SARS-CoV-2 Genome Replication and Transcription","MECP2 regulates neuronal receptors and channels","NCAM1 interactions","SARS-CoV-1 Genome Re
plication and Transcription","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative
 complex","Regulation of TP53 Activity","Interaction between L1 and Ankyrins","Post NMDA receptor activation events","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Synthesis 
of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Biosynthesis of DPAn-3-derived maresins","Muscarinic acetylcho
line receptors","Biosynthesis of maresin-like SPMs","G-protein activation","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-2 genome","Aromatic amines can be N-hydroxylated or N-dealkyl
ated by CYP1A2","Replication of the SARS-CoV-1 genome","Stabilization of p53","Homologous DNA Pairing and Strand Exchange","Dopamine receptors","Regulation of TP53 Expression and Degradation","Seroton
in receptors","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Pr
esynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{CACNA1A,CALM1,OPRD1,OPRK1,OPRM1,POMC}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{"Loperamide hydrochloride",34552-83-5,34552835,"Loperamide HCl",Imodium,Suprasec,Fortasec,"Imodium A-D","Imodium AD","Loperamide (hydrochloride)",UNII-77TI35393C,UNII77TI35393C,"Maalox Anti-Diarrheal
","Maalox AntiDiarrheal",MLS000069779,CHEBI:6533,MFCD00058581,77TI35393C,NSC-696356,NSC696356,Dissenten,Lopemid,Lopemin,T0209,S2480,SAM002564218,Prestw-144,CPD000058466}

> <pdid>
PD009698

> <targets>
{"Opioid Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{71420,57516049,43833345}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 28  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   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 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
   -6.5929   -4.6844    0.0000 C   0  0
   -4.1233   -5.4906    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6933   -0.1206    0.0000 O   0  0
    7.6933   -1.6206    0.0000 C   0  0
    6.3940   -2.3702    0.0000 O   0  0
    8.9933   -2.3706    0.0000 C   0  0
   10.2933   -1.6206    0.0000 C   0  0
   11.5933   -2.3706    0.0000 C   0  0
   11.5933   -3.8706    0.0000 O   0  0
   12.8926   -1.6210    0.0000 O   0  0
  1  2  1  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  2  0
 10 11  1  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
 16 18  1  0
 13 19  1  0
 19 10  1  0
 19 20  2  0
 20  7  1  0
 21 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  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14446

> <plate>
PLATE 002

> <well>
C10

> <supplier_cmpd_name>
Sumatriptan succinate

> <ctcr_id>
1770

> <supplier_cmpd_id>
.

> <smiles>
CN[S](=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.OC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SUMATRIPTAN SUCCINATE",103628-48-4,103628484,Imitrex,Imigran,Suminat,"Sumavel DosePro",Alsuma,"Sumatriptan (succinate)","GR 43175C",UNII-J8BDZ68989,UNIIJ8BDZ68989,MFCD00902856,"GR 43175","sumatripta
n hydrogen succinate",C18H27N3O6S,CHEBI:64359,J8BDZ68989,"103628-48-4 (succ","103628484 (succ",T0203,S1432,SAM001246579,Prestw-1346,"Sumatriptan succinate","Sumatriptan Succinate",CPD000469158}

> <pdid>

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{59772}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14447

> <plate>
PLATE 002

> <well>
C11

> <supplier_cmpd_name>
Seratrodast

> <ctcr_id>
10959

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   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
    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
    4.0445   -4.5346    0.0000 C   0  0
    4.8897   -3.2954    0.0000 O   0  0
    4.6946   -5.8864    0.0000 N   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
 14 15  1  0
 15  6  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
 19  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14448

> <plate>
PLATE 002

> <well>
D2

> <supplier_cmpd_name>
Thalidomide

> <ctcr_id>
857

> <supplier_cmpd_id>
.

> <smiles>
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1

> <pd_targets>
{CRBN,PTGS1,PTGS2,ALDH1A1,CUL4A,DDB1,RBX1,TNF,NFKB1,FGFR2,ORM1,ORM2,TSHR,TDP1,CYP1A2,AMPC}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Secreted protein","Other cytosolic protein","Membrane receptor",Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Protein Kinase"
,"Peptide receptor (family A GPCR)","Cytochrome P450 family 1","TK protein kinase group","Glycohormone receptor","Cytochrome P450 family 1A","Tyrosine protein kinase FGFR family","Cytochrome P450 1A1"
}

> <pathway_chembl>
{Enzymes,Receptors,"E3 ubiquitin ligase components","Eicosanoid turnover","Catalytic receptors","G protein-coupled receptors","Cytochrome P450",Cyclooxygenase,"Receptor kinases","Glycoprotein hormone 
receptors","CYP1 family","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","DNA Repair","Infectious disease","Metabolism of lipids","Biological oxidations","Cytokine Signaling in Immune system","Diseases of signal transduction by growth fa
ctor receptors and second messengers","DNA Double-Strand Break Repair","SARS-CoV Infections","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionaliz
ation of compounds","Signaling by Interleukins","Signaling by FGFR in disease","Leishmania infection","Nonhomologous End-Joining (NHEJ)","Potential therapeutics for SARS","Arachidonic acid metabolism"
,"Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Interleukin-10 signaling","Interleukin-1 family signaling","Signaling by FGFR2 in disease","Leishmania parasite growth and survival","Cytochrom
e P450 - arranged by substrate type","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","FGFR2 mutant receptor activation","Anti-inflammat
ory response favouring Leishmania parasite infection",Xenobiotics,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activated point mutants of FGFR2","ADORA2B mediated anti-inflammatory cytokines producti
on","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{TNF}

> <broad_moa>
{"tumor necrosis factor production inhibitor"}

> <synonyms>
{thalidomide,50-35-1,50351,Thalomid,"2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione","2(2,6dioxopiperidin3yl)isoindoline1,3dione",Sedoval,(+/-)-THALIDOMIDE,(+/)THALIDOMIDE,Corronarobetin,Psycholiqui
d,Psychotablets,Theophilcholine,Algosediv,Asmadion,Bonbrain,Calmorex,Contergan,Distaval,Ectiluran,Enterosediv,T0213,66847,S1193,SAM002564245,1503607,Prestw-192,"NSC 66847",Thalidomide,CPD000058524,THA
LIDOMIDE}

> <pdid>
PD000977

> <targets>
{Apoptosis,Autophagy,Ligand for E3 Ligase}

> <classes>
{hypnotic,immunomodulatory agent,Apoptosis,Autophagy,PROTAC}

> <pubchem_cids>
{5426}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 30  0  0  0  0            999 V2000
    7.4133   -2.4605    0.0000 H   0  3
    4.9133   -2.4605    0.0000 Br  0  5
   -2.6079   -6.7003    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 N   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    1.1979   -5.9466    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
    2.4133   -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 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 S   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -3.9027    2.2457    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4969   -0.7591    0.0000 C   0  0
   -7.7948   -1.5109    0.0000 C   0  0
   -9.0949   -0.7628    0.0000 C   0  0
   -9.0971    0.7372    0.0000 C   0  0
   -7.7991    1.4891    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  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  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  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
 16 28  1  0
 28 29  2  0
 29 10  1  0
 29 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14449

> <plate>
PLATE 002

> <well>
D3

> <supplier_cmpd_name>
Eletriptan HBr

> <ctcr_id>
3320

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Br-].CN1CCCC1Cc2c[nH]c3ccc(CC[S](=O)(=O)c4ccccc4)cc23

> <pd_targets>
{HTR1B,HTR1D,HTR1F,HTR1E,HTR1A}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

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

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2B,HTR7}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{SCHEMBL4233264,AK-44917,AK44917,"AK 44917",FT-0674339,FT0674339,"FT 0674339",AKOS026749831,T0216,S3180,"Eletriptan HBr"}

> <pdid>
PD010168

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{156849,77221796}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  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 O   0  0
    2.7343   -2.9815    0.0000 N   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
    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 C   0  0
    5.5233    4.9032    0.0000 S   0  0
    6.9808    5.2579    0.0000 N   0  0
    4.4877    5.9884    0.0000 O   0  0
    5.9451    6.3427    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 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
 12  2  2  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
 19 21  2  0
 19 22  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14450

> <plate>
PLATE 002

> <well>
D4

> <supplier_cmpd_name>
Valdecoxib

> <ctcr_id>
222

> <supplier_cmpd_id>
.

> <smiles>
Cc1onc(c2ccccc2)c1c3ccc(cc3)[S](N)(=O)=O

> <pd_targets>
{CA1,CA9,NCE103,PTGS1,CA2,PTGS2,CA4,CA12,MT-CO2,LMNA,RAB2A,RAC1,CA5B,CA13,MTCA2,CA3,CA6,CYP3A4,MTCA1,CDC42,CA7,CA5A,1272966,CA15,MT-CO1,RAB7A,CA14,SLC6A2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Other nuclear protein",Lyase,Oxidoreductase,"Primary active transporter",Hydrolase,"Cytochrome P450","Electrochemical transporter","Oxidoreduction-driven transporters","Cytochrome
 P450 family 3","SLC superfamily of solute carriers","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Carbonic anhydrases","Eicosanoid turnover","Cytochrome P450","SLC superfamily of solute carriers",Cyclooxygenase,"CYP3 family","SLC6 neurotransmitter transporter family","Monoam
ine transporter subfamily"}

> <pathway_reactome>
{"Immune System","Cellular responses to external stimuli",Metabolism,"Transport of small molecules","Gene expression (Transcription)","Cell Cycle","Developmental Biology",Disease,"Cytokine Signaling i
n Immune system","Cellular responses to stress","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","RNA Polymerase II Transcription",Mitotic,"Nervous sys
tem development","Infectious disease","Disorders of transmembrane transporters","Signaling by Interleukins","Cellular response to hypoxia","Fatty acid metabolism","Erythrocytes take up carbon dioxide 
and release oxygen","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","M Phase","Axon guidance","Leishmania infection","Infection with Mycobacterium tuberculo
sis","SLC transporter disorders","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Transcr
iptional Regulation by TP53","Mitotic Metaphase and Anaphase","Mitotic Prophase","Semaphorin interactions","Biosynthesis of DHA-derived SPMs","Parasite infection","Response of Mtb to phagocytosis","De
fective SLC6A2 causes orthostatic intolerance (OI)","Interleukin-12 signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","TP53 Regulates Metabolic Genes","
Mitotic Anaphase","Golgi Cisternae Pericentriolar Stack Reorganization","Sema4D in semaphorin signaling","Biosynthesis of maresins","Leishmania phagocytosis","Suppression of phagosomal maturation","Ge
ne and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (NE) Reassembly","Sema4D mediated inhibition of cell attachment and migration","Biosynthesis of mare
sin-like SPMs","FCGR3A-mediated phagocytosis","Prevention of phagosomal-lysosomal fusion","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CA12,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{HMS3372D12,HMS3393P07,HMS3652I04,HMS3715L18,Valdecoxib,181695-72-7,181695727,Bextra,4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide,4(5methyl3phenylisoxazol4yl)benzenesulfonamide,"SC 65872",SC-6
5872,SC65872,Valdyn,4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide,4(5Methyl3phenyl4isoxazolyl)benzenesulfonamide,Kudeq,Benzenesulfonamide,4-(5-methy,4(5methy,T0219,PZ0179,SAM001246603,1504302,v
aldecoxib,CPD000466327,VALDECOXIB}

> <pdid>
PD002956

> <targets>
{}

> <classes>
{"COX-2 inhibitor",antiinflammatory}

> <pubchem_cids>
{119607}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
    2.3882    2.1623    0.0000 C   0  0
    1.6774    3.4832    0.0000 C   0  0
    0.2015    3.2154    0.0000 S   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
    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
   13.9852    1.5382    0.0000 O   0  0
   13.9852    0.0382    0.0000 C   0  0
   12.6852   -0.7118    0.0000 C   0  0
   11.3852    0.0382    0.0000 C   0  0
   11.3852    1.5382    0.0000 O   0  0
   10.0859   -0.7113    0.0000 O   0  0
   15.2851   -0.7118    0.0000 C   0  0
   15.2851   -2.2118    0.0000 O   0  0
   16.5844    0.0378    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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  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 21  2  0
 21  8  1  0
 21 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14451

> <plate>
PLATE 002

> <well>
D5

> <supplier_cmpd_name>
Pizotifen Malate

> <ctcr_id>
5803

> <supplier_cmpd_id>
.

> <smiles>
CN1CCC(CC1)=C2c3ccsc3CCc4ccccc24.OC(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW99,"Pizotifen malate","Pizotyline malate",5189-11-7,5189117,"Pizotifen (malate)","Pizotifen hydrogen malate","5189-11-7 (malate)","5189117 (malate)",CHEBI:50213,"BC-105 (malate);Pizotyline (mala
te)","BC105 (malate);Pizotyline (malate)","Sandomigran (TN)",Sanomtgran,Mosegor,"Litec malate","Sandomigran malate",T0225,1505003,Prestw-992,"Pizotifen Malate","PIZOTYLINE MALATE"}

> <pdid>

> <targets>
{}

> <classes>
{antimigraine,"5HT antagonist"}

> <pubchem_cids>
{168993}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 10  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
    2.6000   -1.5000    0.0000 Br  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 N   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 N   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  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14452

> <plate>
PLATE 002

> <well>
D6

> <supplier_cmpd_name>
Bromisoval

> <ctcr_id>
10961

> <supplier_cmpd_id>
.

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{Bromisoval,496-67-3,496673,bromisovalum,bromovalerylurea,Bromvalerylurea,Bromaral,Bromural,2-bromo-N-carbamoyl-3-methylbutanamide,2bromoNcarbamoyl3methylbutanamide,Bromcarbamide,Bromizoval,Bromocarba
mide,Bromisovalerylurea,1-(2-Bromoisovaleryl)urea,1(2Bromoisovaleryl)urea,Bromovalerocarbamide,Bromvaletone,Br,T0227}

> <pdid>
PD013803

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2447}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 18  0  0  1  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 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 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
   -2.5978   -1.5022    0.0000 C   0  0  2  0  0  0
   -2.5953   -3.0022    0.0000 C   0  0
   -3.8990   -0.7544    0.0000 N   0  0
   -5.1970   -1.5061    0.0000 C   0  0
   -3.9015    0.7456    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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14453

> <plate>
PLATE 002

> <well>
D7

> <supplier_cmpd_name>
Rivastigmine

> <ctcr_id>
158

> <supplier_cmpd_id>
.

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

> <pd_targets>
{ACHE,BCHE,CHRNE}

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

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

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

> <broad_targets>
{ACHE,BCHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

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

> <pdid>
PD009603

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{77991}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 29  0  0  0  0            999 V2000
    0.2974   -5.7184    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5447   -7.0216    0.0000 O   0  0
    2.5497   -4.4224    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 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
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -5.1983    1.4943    0.0000 O   0  0
   -3.8967   -0.7548    0.0000 C   0  0
   -4.6429   -1.9648    0.0000 C   0  0
   -3.1429   -1.9600    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
   -3.9073    5.2455    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -0.0032    3.0075    0.0000 F   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  7  2  0
 12 13  1  0
 13  5  2  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  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
 25 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14454

> <plate>
PLATE 002

> <well>
D8

> <supplier_cmpd_name>
Prasugrel

> <ctcr_id>
4087

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)Oc1sc2CCN(Cc2c1)C(C(=O)C3CC3)c4ccccc4F

> <pd_targets>
{P2RY12}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","P2Y receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Nucleotide-like (purinergic) receptors","P2Y receptors"}

> <broad_targets>
{P2RY12}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{Prasugrel,150322-43-3,150322433,Effient,Efient,CS-747,CS747,"Prasugrel (Effient)",LY640315,LY-640315,"CS 747","Pcr 4099",CHEBI:87723,"Prasugrel, 98",Prasita,SMR002533665,1189919-49-0,1189919490,"Pras
ugrel (INN:BAN)",NCGC00188690-01,NCGC0018869001,NCGC00188690-02,NCGC0018869002,"HSDB 7995",Prasugrel/Ef,T0230,S1258}

> <pdid>
PD001686

> <targets>
{"P2 Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{6918456}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 21  0  0  0  0            999 V2000
    8.9990    0.3675    0.0000 Cl  0  5
    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 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
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    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 N   0  3
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 C   0  0
   -7.8060    2.9895    0.0000 C   0  0
   -9.1074    3.7354    0.0000 C   0  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
  9 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
 18 21  1  0
 21 22  1  0
M  CHG  2   1  -1  18   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14455

> <plate>
PLATE 002

> <well>
D9

> <supplier_cmpd_name>
Proparacaine hydrochloride

> <ctcr_id>
6833

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].CCCOc1ccc(cc1N)C(=O)OCC[NH+](CC)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS026749832,MCULE-8418206804,MCULE8418206804,"MCULE 8418206804","Proparacaine hydrochloride",5875-06-9,5875069,"5875 06 9","Proparacaine Hcl","Proxymetacaine hydrochloride","2-(Diethylamino)ethyl 3
-Amino-4-propoxybenzoate Hydrochloride","2(Diethylamino)ethyl 3Amino4propoxybenzoate Hydrochloride",2(,SAM002564232,1505688,Prestw-959,CPD000875264,"PROPARACAINE HYDROCHLORIDE"}

> <pdid>

> <targets>
{}

> <classes>
{"local anesthetic"}

> <pubchem_cids>
{22169,517321}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14456

> <plate>
PLATE 002

> <well>
D10

> <supplier_cmpd_name>
Modaline sulfate

> <ctcr_id>
10964

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 21  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
   -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
   -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
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 O   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    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
  7 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
  5 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 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14457

> <plate>
PLATE 002

> <well>
D11

> <supplier_cmpd_name>
Trimetozine

> <ctcr_id>
1937

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(cc(OC)c1OC)C(=O)N2CCOCC2

> <pd_targets>
{FFP,MAPT}

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

> <pathway_chembl>
{}

> <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>
{sedative}

> <synonyms>
{TRIMETOZINE,635-41-6,635416,Sedoxazine,Trioxazin,Trioxazine,Trimethoxazine,Trifenoxazin,Opalene,Trimetozin,Triksazin,Trimetozina,Abbott-22370,Abbott22370,"4-(3,4,5-Trimethoxybenzoyl)morpholine","4(3,
4,5Trimethoxybenzoyl)morpholine","Morpholine, 4-(3,4,5-trimethoxybenzoyl)-","Morpholine, 4(3,4,5trimethoxybenzoyl)","PS 2383","NSC 62939",NSC,T0240,1504214,Trimetozine}

> <pdid>
PD001228

> <targets>
{}

> <classes>
{sedative,neurosedative}

> <pubchem_cids>
{12478}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 26  0  0  0  0            999 V2000
    9.6911    0.9621    0.0000 Br  0  5
   -1.8948    4.3802    0.0000 C   0  0
   -2.9996    3.3656    0.0000 N   0  3
   -4.4042    3.8919    0.0000 C   0  0
   -2.9996    0.5981    0.0000 C   0  0
   -1.7408    0.1428    0.0000 C   0  0
   -0.5981    0.5356    0.0000 C   0  0
   -1.1338    1.6158    0.0000 C   0  0
   -2.4550    2.0265    0.0000 C   0  0
   -3.8209    1.2230    0.0000 C   0  0
   -5.2493    0.8035    0.0000 O   0  0
   -4.1780   -0.1875    0.0000 C   0  0
    0.6817   -0.2152    0.0000 O   0  0
    1.9863    0.5268    0.0000 C   0  0
    1.9956    2.0267    0.0000 O   0  0
    3.2816   -0.2313    0.0000 C   0  0
    3.2693   -1.7321    0.0000 C   0  0
    1.9645   -2.4721    0.0000 O   0  0
    4.5863    0.5106    0.0000 C   0  0
    5.8820   -0.2451    0.0000 C   0  0
    7.1844    0.4991    0.0000 C   0  0
    7.1911    1.9990    0.0000 C   0  0
    5.8954    2.7549    0.0000 C   0  0
    4.5931    2.0107    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  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 12 10  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  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  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14458

> <plate>
PLATE 002

> <well>
E2

> <supplier_cmpd_name>
Methscopolamine

> <ctcr_id>
687

> <supplier_cmpd_id>
.

> <smiles>
[Br-].C[N+]1(C)C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4

> <pd_targets>
{CHRM2,GPM3,CYP3A4,HSD17B10,GPM4,TSHR,HIF1A,CHRM1,CHRM4,GPM2,CHRM3,CHRM5,RORC,AMPC,BLM}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide 
receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 3A","Glycohormone receptor","Acetylcholine receptor","Cytochrome P450 3A4","Nuclear receptor",Hydrolase,"Nuclear hormone receptor
 subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","CYP3 family","Glycoprotein hormone receptors","Nuclear hormone receptors","1F. Retinoic acid-
related orphans"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Cellular responses to external stimuli","Signaling by GPCR","Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","Cellular
 responses to stress","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Leishmania infection","Cellular response to hypoxia","Cl
ass A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Amine ligan
d-binding receptors","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","ADORA2B m
ediated anti-inflammatory cytokines production","Gene expression (Transcription)","DNA Repair","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Generic Transcription Pathway","Homol
ogy Directed Repair","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","HDR throu
gh Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"METHSCOPOLAMINE BROMIDE","(-)-Scopolamine methyl bromide","()Scopolamine methyl bromide",155-41-9,155419,"(-)-Scopolamine methyl bromide;Hyoscine methyl bromide","()Scopolamine methyl bromide;Hyosci
ne methyl bromide",CHEMBL293927,SR-01000076123,SR01000076123,MLS001076542,SCHEMBL265648,HMS2231A18,HMS3373D05,HMS3373M11,BCP34406,AKOS024287992,MCULE-4003028,MCULE4003028,T0253,S1978,Methscopolamine}

> <pdid>
PD013671

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{16757702}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 24  0  0  0  0            999 V2000
   11.9554   -0.6930    0.0000 H   0  3
    9.4554   -0.6930    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   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
   -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
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -5.4558    0.0000 Cl  0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    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  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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24  9  1  0
 24 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14459

> <plate>
PLATE 002

> <well>
E3

> <supplier_cmpd_name>
Clomipramine hydrochloride

> <ctcr_id>
2517

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13

> <pd_targets>
{SLC6A3,KCNJ6,DRD2,HRH1,HTR2A,TPR,SLC6A2,SLC6A4,ADRA1A,TSHR,CYP2D6,ADRA1B,IMPA1,TP53,CYP3A4,CYP1A2,ADRA1D,HTR7,HTR2C,HRH2,KMT2A,MEN1,RORC,THPO,LEF,CHRM1,ABCB11,NPSR1,ADRA2A,ADRA2B,ADRA2C,HTR2B,HTR1A,H
TR1B,HTR1D,HTR1F,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,PSMA6,TIM10,DRD3,REP,LMNA,PMP22,FFP,FTL,KDM4E,MAPT,THRB,CHRM4,SIGMAR1,SLC22A1,MTOR,CACNA1C,CHRM5,CHRM3,CHRM2,KCNJ5,GSTP1}

> <pathway_gtopdb>
{Transporter,"Ion channel","Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Unclassified protein","Other nuclear protein","Other cytosolic protein","Electrochemical transporte
r","Voltage-gated ion channel","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Hydrolase,Reader,"Nuclear receptor",Protease,"Primary active transporter","Ligand-gated ion channe
l",Transferase,Eraser,Kinase,"SLC superfamily of solute carriers","Potassium channels","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochro
me P450 family 3","Cytochrome P450 family 1",Bromodomain,"Nuclear hormone receptor subfamily 1","Metallo protease","ATP-binding cassette","5HT3 receptor","Lysine demethylase","Protein Kinase","Voltage
-gated calcium channel","SLC06 neurotransmitter transporter family","Inwardly rectifying potassium channel","Monoamine receptor","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 fa
mily 3A","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","ABCB subfamily","Short peptide receptor (family A GPCR)","Jumonji domain-containing","N
uclear hormone receptor subfamily 1 group A","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","Dopamine receptor","Histamine receptor","Serotonin receptor","Adre
nergic receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Acetylcholine receptor","Neuro
peptide receptor","Nuclear hormone receptor subfamily 1 group A member 2","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,Enzymes,"Other protein targets","SLC superfamily of solute carriers","Voltage-gated ion channels","G protein-coupled receptors","Cytochrome P450","Inositol phosp
hate turnover","Nuclear hormone receptors","ATP-binding cassette transporter family","Ligand-gated ion channels","Anti-infective targets","Chromatin modifying enzymes","Sigma receptors","Kinases (EC 2
.7.x.x)","SLC6 neurotransmitter transporter family","Potassium channels","Dopamine receptors","Histamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Glycoprotein hormone receptors","CYP2
 family: drug metabolising subset","Inositol monophosphatase","CYP3 family","CYP1 family","1F. Retinoic acid-related orphans","Acetylcholine receptors (muscarinic)","ABCB subfamily","Neuropeptide S re
ceptor","5-HT<sub>3</sub> receptors","Viral protein targets","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","SLC22 family of organic cation and anion transporters",Atypical,"Voltage-
gated calcium channels","Monoamine transporter subfamily","Inwardly rectifying potassium channels","Coronavirus (CoV) proteins","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-rel
ated kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction",Metabolism,"Cell Cycle","Gene expression (Transcription)",Hemostasis,"Developmental Biology","Vesicle-mediated transport","Metabolism of proteins","Tra
nsport of small molecules","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Signaling by GPCR","Infectious disease","Biological oxidations","Inositol phosphate metabo
lism","Cell Cycle Checkpoints","Metabolism of lipids","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation",Mitotic,"Nervous system development","Membrane Trafficking","P
ost-translational protein modification","SLC-mediated transmembrane transport","SLC transporter disorders","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Leis
hmania infection","Neurotransmitter clearance","Phase I - Functionalization of compounds","Synthesis of IP2",IP,"and Ins in the cytosol","G1/S DNA Damage Checkpoints","Biosynthesis of specialized pror
esolving mediators (SPMs)","Generic Transcription Pathway","Platelet Aggregation (Plug Formation)","Uptake and actions of bacterial toxins","Metabolism of steroids","Regulation of mitotic cell cycle",
"SARS-CoV Infections","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","trans-Golgi Network Vesicle Budding",SUMOylation,"Transport of bile salts and organic acids","metal io
ns and amine compounds","Axon guidance","Phase II - Conjugation of compounds","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","GABA receptor activation","Class A/1 (Rhodopsin-like re
ceptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type",
"p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Bile acid and bile salt metabolism","APC/C-
mediated degradation of cell cycle proteins","SARS-CoV-1 Infection","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","SUMO 
E3 ligases SUMOylate target proteins","Potential therapeutics for SARS","Organic cation/anion/zwitterion transport","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth","Glutat
hione conjugation","GABA B receptor activation","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"p53-Dependent G1 DNA Damage Response"
,"Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins"
,"SARS-CoV-1 Genome Replication and Transcription","Mitotic Anaphase","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Organic cation transport","Regulation of TP53 Act
ivity","NCAM1 interactions","Activation of GABAB receptors","Dopamine receptors","Histamine receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"CY
P2E1 reactions","Stabilization of p53","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Synthesis of bile ac
ids and bile salts via 7alpha-hydroxycholesterol","APC/C:Cdc20 mediated degradation of mitotic proteins","Replication of the SARS-CoV-1 genome","Nuclear Envelope (NE) Reassembly","Activation of AMPK d
ownstream of NMDARs","Regulation of TP53 Expression and Degradation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Autodegradation of the E3 ubiquitin ligase COP1","APC:Cdc20 
mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C m
ediated degradation of Cyclin A"}

> <broad_targets>
{GSTP1,HTR2A,HTR2B,HTR2C,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"serotonin transporter (SERT) inhibitor"}

> <synonyms>
{732177,"Clomipramine hydrochloride",17321-77-6,17321776,"Clomipramine HCL",Anafranil,"3-Chloroimipramine hydrochloride","3Chloroimipramine hydrochloride","Chloroimipramine monohydrochloride",UNII-2LX
W0L6GWJ,UNII2LXW0L6GWJ,"Chlorimipramine hydrochloride","Clomipramine (hydrochloride)","Clomipramine Monohydroc",T0255,SAM002264601,2300061,Prestw-269,CPD000058295,"CLOMIPRAMINE HYDROCHLORIDE"}

> <pdid>
PD009943

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{68539,25010313,25210450,657299}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14460

> <plate>
PLATE 002

> <well>
E4

> <supplier_cmpd_name>
Lithium citrate tribasic tetrahydrate

> <ctcr_id>
6617

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14461

> <plate>
PLATE 002

> <well>
E5

> <supplier_cmpd_name>
Zonisamide

> <ctcr_id>
4313

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 27  0  0  1  0            999 V2000
   10.2985   -2.2535    0.0000 Cl  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  1  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
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   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
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    2.6003    1.4978    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
    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
    7.7985    2.9933    0.0000 C   0  0
    6.4995    3.7433    0.0000 C   0  0
    5.2004    2.9933    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  3  1  0
  8  9  1  1
  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 12  1  0
  4 18  1  1
 18 19  1  0
 19 20  1  1
 19 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_L2600_Neuronal signaling compound library

> <id>
14462

> <plate>
PLATE 002

> <well>
E6

> <supplier_cmpd_name>
Lobeline hydrochloride

> <ctcr_id>
2286

> <supplier_cmpd_id>
.

> <smiles>
Cl.CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@H](O)c3ccccc3

> <pd_targets>
{NFO,SLC18A2,CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB2,CHRNB3,CHRNB4,LMNA,HTR2A,CHRNA1,HRH1,CYP2D6,SLC6A4,NACHRALPHA5,SLC6A3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel","Other nuclear protein","Membrane receptor","Unclassified protein",Hydrolase,"Electrochemical transporter","Ligand-gated ion channel","Family A G protein-coupled rece
ptor","Cytochrome P450","SLC superfamily of solute carriers","Nicotinic acetylcholine receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC18 family of vesicular amine tr
ansporters","Nicotinic acetylcholine receptor alpha subunit","Monoamine receptor","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Serotonin receptor","Histamine receptor","Cyt
ochrome P450 2D6"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,Enzymes,"SLC superfamily of solute carriers","Ligand-gated ion channels","G protein-coupled receptors","Cytochrome P450","SLC18 family of vesicular amine transpo
rters","Nicotinic acetylcholine receptors","5-Hydroxytryptamine receptors","Histamine receptors","CYP2 family: drug metabolising subset","SLC6 neurotransmitter transporter family","Monoamine transport
er subfamily"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle","Signal Transduction",Metabolism,Disease,"Transmission across Chemical Synapses",Mitotic,"Signaling by GPCR","Biological oxidations","Disorders of transmembrane transpo
rters","Neurotransmitter release cycle","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","GPCR ligand binding","Phase I - Functionalization of compounds","Neurotransmitter c
learance","SLC transporter disorders","Dopamine Neurotransmitter Release Cycle","Acetylcholine binding and downstream events","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","C
ytochrome P450 - arranged by substrate type","Serotonin clearance from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Postsynaptic nicotinic acetylcholine recep
tors","Mitotic Anaphase","Amine ligand-binding receptors",Xenobiotics,"Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Serotonin receptors"
,"Histamine receptors","CYP2E1 reactions","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRNA10,CHRNA9,SLC18A2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{CCG-101032,CCG101032,"LOBELINE HYDROCHLORIDE","alpha-Lobeline hydrochloride","alphaLobeline hydrochloride",134-63-4,134634,"Lobeline HCl","(-)-Lobeline hydrochloride","()Lobeline hydrochloride","Lobe
line (hydrochloride)",UNII-96J834CB88,UNII96J834CB88,Zoolobelin,"Lobeline hydrochloride (JAN)",MLS000069392,MFCD00082455,96J834CB88,T0268,SAM001247050,"Lobeline hydrochloride",CPD000058465}

> <pdid>
PD008645

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{657330,101615}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14463

> <plate>
PLATE 002

> <well>
E7

> <supplier_cmpd_name>
Meclofenamate Sodium

> <ctcr_id>
6050

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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  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 Cl  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  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  1
 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_L2600_Neuronal signaling compound library

> <id>
14464

> <plate>
PLATE 002

> <well>
E8

> <supplier_cmpd_name>
Dichlorisone Acetate

> <ctcr_id>
7321

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]12C

> <pd_targets>
{HIF1A,POLB}

> <pathway_gtopdb>
{"Transcription factor",Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cellular responses to external stimuli","DNA Repair","Cellular responses to stress","Base Excision Repair","Cellular response to hypoxia","Resolution of Abasic Sites (AP sites)","Oxygen-dependent pr
oline hydroxylation of Hypoxia-inducible Factor Alpha","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"DICHLORISONE ACETATE","Dichlorisone 21-acetate","Dichlorisone 21acetate",79-61-8,79618,UNII-64FTA4579H,UNII64FTA4579H,64FTA4579H,Dichlorisona,"(11beta)-21-(Acetyloxy)-9,11-dichloro-17-hydroxypregna-
1,4-diene-3,20-dione","(11beta)21(Acetyloxy)9,11dichloro17hydroxypregna1,4diene3,20dione",Astroderm,Cloriderm,Dermocid,Disoderm,Visoderm,C23H28Cl2O5,"Dermaren (TN)",T0269,S4395,"Dichlorisone Acetate"}

> <pdid>
PD000278

> <targets>
{Others,Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{5388959}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 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 S   0  0
   -2.5627    0.0004    0.0000 O   0  0
   -3.8792    2.2803    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 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  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  4  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14465

> <plate>
PLATE 002

> <well>
E9

> <supplier_cmpd_name>
Meticrane

> <ctcr_id>
1448

> <supplier_cmpd_id>
.

> <smiles>
Cc1cc2CCC[S](=O)(=O)c2cc1[S](N)(=O)=O

> <pd_targets>
{LMNA}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <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>
{diuretic}

> <synonyms>
{RESTW1,meticrane,1084-65-7,1084657,"6-Methylthiochroman-7-sulfonamide 1,1-dioxide","6Methylthiochroman7sulfonamide 1,1dioxide",UNII-I7EKN1924Q,UNIII7EKN1924Q,"SD 17102",Arresten,I7EKN1924Q,Fontiliz,N
CGC00016561-01,NCGC0001656101,"6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-sulfonamide","6methyl1,1dioxo3,4dihydro2Hthiochromene7sulfonamide",CAS-1084-65-7,CAS1084657,2H-1-Benzothiopyran-7-sulfo,
2H1Benzothiopyran7sulfo,T0275,Prestw-11,Meticrane}

> <pdid>
PD000205

> <targets>
{Chloride Channel,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{4165}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14466

> <plate>
PLATE 002

> <well>
E10

> <supplier_cmpd_name>
Hydrocortisone butyrate

> <ctcr_id>
1513

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 32  0  0  0  0            999 V2000
   10.4996   -2.6110    0.0000 F   0  0
    8.9996   -2.6110    0.0000 C   0  0
    8.2496   -3.9100    0.0000 C   0  0
    6.7496   -3.9099    0.0000 C   0  0
    5.9995   -2.6109    0.0000 C   0  0
    6.7496   -1.3119    0.0000 C   0  0
    8.2496   -1.3119    0.0000 C   0  0
    4.4987   -2.6078    0.0000 C   0  0
    3.7464   -3.9055    0.0000 O   0  0
    3.7501   -1.3070    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    1.5008   -0.0031    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -2.2621    1.2970    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
   -3.8909    1.2065    0.0000 N   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 N   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -3.4207   -2.6309    0.0000 O   0  0
   -3.4273    2.6338    0.0000 C   0  0
   -4.3416    3.8166    0.0000 C   0  0
   -3.7717    5.2042    0.0000 C   0  0
   -2.2852    5.4044    0.0000 C   0  0
   -1.3685    4.2170    0.0000 C   0  0
   -1.9384    2.8295    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
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  2  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14467

> <plate>
PLATE 002

> <well>
E11

> <supplier_cmpd_name>
Spiperone

> <ctcr_id>
5233

> <supplier_cmpd_id>
.

> <smiles>
Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4

> <pd_targets>
{NPSR1,GMNN,BLM,PMP22,HRH1,HTR1B,HTR1D,HTR2A,HTR2B,HTR6,HTR7,CYP2C19,DRD2,ADRA1D,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,ADRA1A,AMPC,CYP2D6,SLC18A3,HTR2C,DRD5,ADRA1B,SIGMAR1,HTR1A,HLA-A,ADRA2C,ADRA2A,HTR1F,DRD3
,HIF1A,CYP3A4,HTR5A,DRD4,DRD1,CYP1A2,SCN1A,SCN2A,SCN3A,RECQL,TSHR,MAPK1,HTR1E,ADRA2B,LEF,CSN2,HTR3A,SLC6A4,SLC22A1,LMNA,FFP,HTR5B}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Enzyme,Transporter,"Surface antigen","Transcription factor","Ion channel","Secreted protein","Other nuclear protein","Family A G protein-coupled receptor","
Cytochrome P450",Hydrolase,"Electrochemical transporter","Voltage-gated ion channel",Kinase,Protease,"Ligand-gated ion channel",Transferase,"Peptide receptor (family A GPCR)","Small molecule receptor 
(family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 3","Cytochrome P450 family 1","Voltage-gated sodium channel","Protein Kinase","Metallo protease
","5HT3 receptor","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","SLC18 family of vesicular amine transporters","Cytochrome P450 
family 3A","Cytochrome P450 family 1A","Glycohormone receptor","CMGC protein kinase group","Metallo protease MAE clan","SLC06 neurotransmitter transporter family","SLC22 family of organic cation and a
nion transporters","Neuropeptide receptor","Histamine receptor","Serotonin receptor","Cytochrome P450 2C19","Dopamine receptor","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 2D6","Cy
tochrome P450 3A4","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Ion channels","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","Sigma receptors","Kinases (EC 2.7.x.x)","Li
gand-gated ion channels","Neuropeptide S receptor","Histamine receptors","5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","Dopamine receptors",Adrenoceptors,"Acetylcholine recep
tors (muscarinic)","SLC18 family of vesicular amine transporters","CYP3 family","CYP1 family","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-HT<sub>3</sub> recepto
rs","SLC6 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","Mitogen-activated protein kinases (MAP kinases)","Monoamine transporter subfamily","Organic cati
on transporters (OCT)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","DNA Repair","Developmental Biology","Signal Transduction",Metabolism,"Neuronal System","Immune System","Cellular responses to external stimuli","Transport of small molecules","I
nfectious disease",Mitotic,"DNA Double-Strand Break Repair","Nervous system development","Signaling by GPCR","Biological oxidations","Transmission across Chemical Synapses","Adaptive Immune System","C
ellular responses to stress","Metabolism of lipids","Innate Immune System","SLC-mediated transmembrane transport","Leishmania infection","Mitotic G1 phase and G1/S transition","Homology Directed Repai
r","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Phase I - Functionalization of compounds","Neurotransmitter release cycle","SARS-CoV Infections","Class I MHC
 mediated antigen processing & presentation","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Uptake and actions of bacterial t
oxins","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","Transport of bile salts and organic acids","metal ions and amine compounds","M Phase","Leishmania
 parasite growth and survival","G1/S Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by sub
strate type","Acetylcholine Neurotransmitter Release Cycle","Potential therapeutics for SARS","Antigen processing-Cross presentation","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Facto
r Alpha","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of anthrax toxins","Serotonin clearance from the synaptic cleft","Organic cation/anion/zwitterion
 transport","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR
)","Amine ligand-binding receptors",Xenobiotics,"Endosomal/Vacuolar pathway","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Organic cation transport","Mitotic Anaphase","ADOR
A2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Histamine receptors","Serotonin receptors","CYP2E1 reactions","Dopamine receptors",Adrenoceptors,"Mus
carinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Pres
ynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inact
ivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR1D,HTR2A,HTR2B,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{spiperone,Spiropitan,Spiroperidol,749-02-0,749020,Espiperona,Spiperonum,(3H)spiperone,(3H)-spiperone,"R 5147","E 525",UNII-4X6E73CJ0Q,UNII4X6E73CJ0Q,"NSC 170983",MLS000028615,Spiroperidol;R-5147,Spir
operidol;R5147,8-(3-(p-Fluorobenzoyl)propyl)-1-phenyl-1,8(3(pFluorobenzoyl)propyl)1phenyl1,3,8-triazaspiro(4.5)decan-4-on,8triazaspiro(4.5)decan4on,T0280,1501152,Prestw-288,Spiperone,SPIPERONE}

> <pdid>
PD001491

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{5265}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 10 10  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 C   0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.3131   -0.6260    0.0000 C   0  0
   -1.5036    1.8660    0.0000 C   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  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9  2  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14468

> <plate>
PLATE 002

> <well>
F2

> <supplier_cmpd_name>
Trimethadione

> <ctcr_id>
4256

> <supplier_cmpd_id>
.

> <smiles>
CN1C(=O)OC(C)(C)C1=O

> <pd_targets>
{LMNA,CACNA1G,CACNA1H,CACNA1I}

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

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

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Mitotic,"Nervous system development","M Phase","Axon guidance","Mitotic Metaphase and Anaphase","NCAM signaling for neurite out-growth","Mitotic Anaphase","NCAM1 
interactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I}

> <broad_moa>
{"oxazolidine antiepileptic"}

> <synonyms>
{RESTW51,trimethadione,127-48-0,127480,Tridione,Troxidone,Trimetadione,Trimethadion,Trimetin,Absentol,Convenixa,Convexina,Epidione,Petidion,Petimalin,Tioxanona,Tridilona,Trimedal,Trimethin,Trioxanona,
Absetil,Epixal,Petidon,Petilep,Ptimal,Tridion,Edion,Minoalev,T0283,Prestw-515,Trimethadione}

> <pdid>
PD000389

> <targets>
{Calcium Channel}

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

> <pubchem_cids>
{5576}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 25  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
    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 S   0  0
   -1.3164   -2.2191    0.0000 O   0  0
    1.3163   -2.2193    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 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    4.0312    5.2379    0.0000 C   0  0
    5.4984    5.5498    0.0000 C   0  0
    6.1085    6.9201    0.0000 C   0  0
    6.2484    4.2507    0.0000 O   0  0
    5.2447    3.1360    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  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
 12 14  2  0
  3 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
 20 22  1  0
 22 23  1  0
 23 18  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14469

> <plate>
PLATE 002

> <well>
F3

> <supplier_cmpd_name>
Isoxicam

> <ctcr_id>
2759

> <supplier_cmpd_id>
.

> <smiles>
CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3cc(C)on3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"RESTW 4",isoxicam,34552-84-6,34552846,"34552 84 6",Maxicam,Isoxicamo,Isoxicamum,UNII-8XU734C4NG,UNII8XU734C4NG,"UNII 8XU734C4NG","W 8495","EINECS 252-084-5","EINECS 2520845","EINECS 252 084 5","BRN 
0577221",C14H13N3O5S,CHEBI:76163,8XU734C4NG,NCGC00016829-05,NCGC0001682905,"NCGC00016829 05",CAS-34552-84-6,CAS34552846,"CAS 34552 84 6",DSSTox_CID_25462,DSSToxCID25462,DSSTox-CID-25462,"DSSTox CID 25
462",DSSTox_RID_80893,DSSToxRID80893,DSSTox-RID-80893,"DSSTox RID 80893",DSSTox_GSID_45462,DSSToxGSID45462,DSSTox-GSID-45462,"DSSTox GSID 45462","Pacyl (antiinflamma",T0285,1503242,Prestw-44,Isoxicam,
ISOXICAM}

> <pdid>
PD001029

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{54677972}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 13  0  0  0  0            999 V2000
   16.6999    0.3750    0.0000 Br  0  5
   14.1999    0.3750    0.0000 Br  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
    5.2000    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 N   0  3
   11.6992    0.7496    0.0000 C   0  0
   10.3999   -1.5000    0.0000 C   0  0
   11.6988   -0.7502    0.0000 C   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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  CHG  4   1  -1   2  -1   4   1  13   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14470

> <plate>
PLATE 002

> <well>
F4

> <supplier_cmpd_name>
Hexamethonium Bromide

> <ctcr_id>
1564

> <supplier_cmpd_id>
.

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

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

> <broad_moa>
{"cholinergic receptor antagonist"}

> <synonyms>
{"HEXAMETHONIUM BROMIDE",55-97-0,55970,"Hexamethonium dibromide",Simpatoblock,Gangliostat,"Hexamethionium bromide","Bistrium bromide","Hexamethonium (Bromide)",Esametina,Hexameton,Vegolysen,Vegolysin,
"Hexonium dibromide",UNII-8J77X3S603,UNII8J77X3S603,T0287,1503297,"Hexamethonium Bromide"}

> <pdid>
PD004518

> <targets>
{Apoptosis,nAChR}

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

> <pubchem_cids>
{5938}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  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
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -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
    0.0000    1.5000    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
   -2.5987    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  1  0
  3  4  1  0
  3  5  2  0
  2  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  6  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14471

> <plate>
PLATE 002

> <well>
F5

> <supplier_cmpd_name>
Flurbiprofen

> <ctcr_id>
3366

> <supplier_cmpd_id>
.

> <smiles>
CC(C(O)=O)c1ccc(c(F)c1)c2ccccc2

> <pd_targets>
{PTGS1,PTGS2,FABP2,FABP1,KMT2A,MEN1,TSHR,AKR1C2,AKR1C3,SLC22A6,ASIC1,CYP2C19,MAPT,HPGD,CYP1A2,APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN,CYP2C9,HIF1A,LMNA,ALD}

> <pathway_gtopdb>
{Enzyme,"Auxiliary transport protein","Epigenetic regulator","Membrane receptor",Transporter,"Ion channel",Oxidoreductase,"Fatty acid binding protein family",Reader,"Family A G protein-coupled recepto
r","Electrochemical transporter","Ligand-gated ion channel",Bromodomain,"Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Acid-sensing ion channel","Glycohormone receptor","SLC2
2 family of organic cation and anion transporters","Other cytosolic protein","Transcription factor","Other nuclear protein","Cytochrome P450",Protease,"Cytochrome P450 family 2","Cytochrome P450 famil
y 1","Aspartic protease","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Aspartic protease AD clan","Cytochrome P450 2C19","Cytochrome P450 1A1","Aspartic protease A22A subfamily","Cytochrome
 P450 2C9","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Ion channels","Eicosanoid turnover","Fatty acid-binding proteins","G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-ga
ted ion channels",Cyclooxygenase,"Glycoprotein hormone receptors","Prostaglandin synthases","SLC22 family of organic cation and anion transporters","Acid-sensing (proton-gated) ion channels (ASICs)","
Organic anion transporters (OATs)","Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Metabolism of lipids","Infectious disease","SLC-mediated transmembrane transport","Ion channel transport","Fatty acid metabolism","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Triglyceride metabolism","Regulation of lipid metabolism by PPARalpha","Leishmania infection","Metabolism of steroids","Transport of bile salts and organic a
cids","metal ions and amine compounds","Stimuli-sensing channels","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Triglyceride catabolism","PPARA activates gene expression","Leishman
ia parasite growth and survival","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"
,"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Organic anion transport","ADORA2B mediated anti-inflammatory cytokines production","Synt
hesis of bile acids and bile salts via 24-hydroxycholesterol","Neuronal System","Cellular responses to external stimuli","Cell Cycle","Biological oxidations","Transmission across Chemical Synapses","C
ellular responses to stress",Mitotic,"Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","M Phase","Cytochrome P
450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","
Mitotic Metaphase and Anaphase",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Mitotic Anaphase","CYP2E1 reactions","Activation of AMPK downstream of NMDARs",
"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{APH1B,BACE1,IKBKG,PSEN1,PSEN2,PTGS1,PTGS2}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{5104-49-4,5104494,Ansaid,Froben,Antadys,"2-(2-fluorobiphenyl-4-yl)propanoic acid","2(2fluorobiphenyl4yl)propanoic acid",Cebutid,Flurofen,Anside,"3-Fluoro-4-phenylhydratropic acid","3Fluoro4phenylhydr
atropic acid",Ocufen,"2-(3-fluoro-4-phenylphenyl)propanoic acid","2(3fluoro4phenylphenyl)propanoic acid","Flurbiprofene (INN-French)","Flurbiprofene (INNFrench)",Flurbiprofenum,SAM002564209,SAM0012469
61,1500308,Prestw-917,S1679,CPD000042823,FLURBIPROFEN,Flurbiprofen}

> <pdid>
PD002326

> <targets>
{Others}

> <classes>
{analgesic,Others,antiinflammatory}

> <pubchem_cids>
{3394}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 35  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    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
   16.7076   -4.5060    0.0000 C   0  0
   15.4086   -3.7560    0.0000 N   0  0
   15.4085   -2.2560    0.0000 C   0  0
   16.7076   -1.5060    0.0000 O   0  0
   14.1095   -1.5060    0.0000 N   0  0
   14.1095   -0.0060    0.0000 C   0  0
   12.8105   -2.2560    0.0000 C   0  0
   11.3847   -1.7925    0.0000 N   0  0
   10.5031   -3.0061    0.0000 C   0  0
    9.0031   -3.0061    0.0000 Cl  0  0
   11.3847   -4.2196    0.0000 N   0  0
   12.8105   -3.7560    0.0000 C   0  0
   14.1095   -4.5060    0.0000 C   0  0
   14.1095   -6.0060    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  2  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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 26  2  0
 31 32  1  0
 32 21  1  0
 32 33  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14472

> <plate>
PLATE 002

> <well>
F6

> <supplier_cmpd_name>
Dimenhydrinate

> <ctcr_id>
3424

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CCOC(c1ccccc1)c2ccccc2.CN3C(=O)N(C)c4nc(Cl)[nH]c4C3=O

> <pd_targets>
{LMNA,CYP1A2,ALDH1A1,HSD17B10,CYP2D6,ADRA1D,ADRA2A,SLC6A2,HRH1,CHRM1,CHRM2,SLC6A3,HTR2B,SIGMAR1,HTR2A,HTR2C,CHRM5,CHRM3,CHRM4,ADRA2B}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor",Transporter,"Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor","Electrochemical transporter","Cytochrome P450 family 1","Cytochr
ome P450 family 2","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Monoamine receptor","SLC06 neurotransmitter t
ransporter family","Cytochrome P450 1A1","Cytochrome P450 2D6","Adrenergic receptor","Histamine receptor","Acetylcholine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Sigma receptors","CYP1 family","CYP2 family: drug metaboli
sing subset",Adrenoceptors,"SLC6 neurotransmitter transporter family","Histamine receptors","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Signal Transduction",Disease,Mitotic,"Biological oxidations","Metabolism of amino acids and derivatives","Signaling by GPCR","Disorders of transmembrane transporters","Infect
ious disease","M Phase","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","GPCR ligand binding","SLC transporter disorders","SARS-CoV Infections","Mitotic Metaphase and
 Anaphase","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Par
kinsonism-dystonia infantile (PKDYS)","Potential therapeutics for SARS","Mitotic Anaphase",Xenobiotics,"Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hyd
roxylated or N-dealkylated by CYP1A2","CYP2E1 reactions",Adrenoceptors,"Histamine receptors","Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation
"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"Dimenhydrinate,(S)",DIMENHYDRINATE,Dramamine,523-87-5,523875,Chloranautine,"Vomex A",Diphenhydrinate,Anautine,Travelin,Amosyt,Aviomarin,Gravol,Menhydrinate,Andramine,Antemin,Diamarin,Dimenest,Diment
abs,Dramalen,Dramamin,Dramarin,Dramilin,Eldodram,T0298,1500251,Prestw-265,Dimenhydrinate}

> <pdid>
PD002369

> <targets>
{}

> <classes>
{antiemetic}

> <pubchem_cids>
{10660}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 26  0  0  0  0            999 V2000
   10.1894   -1.5008    0.0000 H   0  3
    7.6894   -1.5008    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    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 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 S   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   -5.2508    0.0000 C   0  0
   -2.5976   -6.0017    0.0000 F   0  0
    0.0003   -6.0004    0.0000 F   0  0
   -1.2983   -6.7508    0.0000 F   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
 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14473

> <plate>
PLATE 002

> <well>
F7

> <supplier_cmpd_name>
Triflupromazine hydrochloride

> <ctcr_id>
3804

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"dopamine receptor antagonist"}

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

> <pdid>
PD009989

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{657251,66069}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 62 63  0  0  0  0            999 V2000
   33.3918   -3.3765    0.0000 Na  0  3
   30.8918   -3.3765    0.0000 Na  0  3
   28.3918   -3.3765    0.0000 Na  0  3
   25.8918   -3.3765    0.0000 Na  0  3
    6.4994    0.7568    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
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   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
   -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 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
   -5.1969   -1.5004    0.0000 S   0  0
   -5.1964   -3.0004    0.0000 O   0  5
   -6.4964   -0.7513    0.0000 O   0  0
   -6.4955   -2.2511    0.0000 O   0  0
   -2.5981    3.0008    0.0000 S   0  0
   -3.8974    3.7504    0.0000 O   0  5
   -1.2995    3.7516    0.0000 O   0  0
   -2.5988    4.5008    0.0000 O   0  0
    9.0982   -3.7436    0.0000 C   0  0
   10.3985   -2.9956    0.0000 C   0  0
   11.6964   -3.7477    0.0000 C   0  0
   11.6940   -5.2477    0.0000 C   0  0
   12.9942   -5.9974    0.0000 N   0  0
   14.2940   -5.2472    0.0000 N   0  0
   15.5942   -5.9970    0.0000 C   0  0
   15.5919   -7.4970    0.0000 C   0  0
   16.8898   -8.2490    0.0000 C   0  0
   18.1900   -7.5010    0.0000 C   0  0
   19.4879   -8.2530    0.0000 C   0  0
   20.7881   -7.5050    0.0000 C   0  0
   20.7904   -6.0050    0.0000 C   0  0
   19.4925   -5.2530    0.0000 C   0  0
   19.4948   -3.7530    0.0000 N   0  0
   18.1923   -6.0010    0.0000 C   0  0
   16.8944   -5.2490    0.0000 C   0  0
   16.8968   -3.7490    0.0000 O   0  0
   22.0913   -5.2566    0.0000 S   0  0
   22.0931   -3.7566    0.0000 O   0  5
   23.3896   -6.0078    0.0000 O   0  0
   23.3911   -4.5080    0.0000 O   0  0
   19.4856   -9.7539    0.0000 S   0  0
   20.7837  -10.5054    0.0000 O   0  5
   18.1859  -10.5027    0.0000 O   0  0
   19.4840  -11.2539    0.0000 O   0  0
   10.3938   -5.9956    0.0000 C   0  0
   10.3915   -7.4956    0.0000 C   0  0
    9.0960   -5.2436    0.0000 C   0  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  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 22  1  0
 21 23  1  0
 23 17  1  0
 23 24  2  0
 24 14  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
 18 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
  8 34  1  0
 34 35  2  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 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
 47 49  1  0
 49 43  1  0
 49 50  2  0
 50 40  1  0
 50 51  1  0
 46 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 44 56  1  0
 56 57  1  0
 56 58  2  0
 56 59  2  0
 37 60  1  0
 60 61  1  0
 60 62  2  0
 62 34  1  0
M  CHG  8   1   1   2   1   3   1   4   1  27  -1  31  -1  53  -1  57  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14474

> <plate>
PLATE 002

> <well>
F8

> <supplier_cmpd_name>
Evans blue

> <ctcr_id>
10971

> <supplier_cmpd_id>
.

> <smiles>
[Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1\N=N\c1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\N=N\c2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"evans blue",314-13-6,314136,"Direct Blue 53","Azovan Blue","C.I. DIRECT BLUE 53","Evan's Blue","C.I. 23860",Diazobleu,Evablin,"Dye Evans Blue",MFCD00004021,"Geigy-blau 536","Geigyblau 536","C.I. dir
ect blue 53 tetrasodium salt","Diamine Sky Blue FF","Diazol Pure B",T0313,"Evans blue"}

> <pdid>

> <targets>
{vesicular glutamate uptake,Others}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{9409}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 22  0  0  0  0            999 V2000
    0.7865   -2.1599    0.0000 O   0  0
    2.2637   -1.8996    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    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
    2.7768   -0.4892    0.0000 C   0  0
    1.8124    0.6597    0.0000 C   0  0
    2.3252    2.0693    0.0000 C   0  0
    3.8024    2.3300    0.0000 C   0  0
    4.7668    1.1811    0.0000 C   0  0
    4.2540   -0.2285    0.0000 C   0  0
    3.2279   -3.0498    0.0000 C   0  0
    2.7142   -4.4591    0.0000 C   0  0
    3.6778   -5.6086    0.0000 C   0  0
    5.1551   -5.3488    0.0000 C   0  0
    5.6688   -3.9395    0.0000 C   0  0
    4.7052   -2.7900    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
  2  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  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_L2600_Neuronal signaling compound library

> <id>
14475

> <plate>
PLATE 002

> <well>
F9

> <supplier_cmpd_name>
Ataractan

> <ctcr_id>
5609

> <supplier_cmpd_id>
.

> <smiles>
OC(C1CCNCC1)(c2ccccc2)c3ccccc3

> <pd_targets>
{LMNA,SCN1A,SCN2A,SCN3A,CYP2D6,KMT2A,MEN1,RORC,TGR,HRH1}

> <pathway_gtopdb>
{"Other nuclear protein","Ion channel",Enzyme,"Epigenetic regulator","Transcription factor","Membrane receptor","Voltage-gated ion channel","Cytochrome P450",Reader,"Nuclear receptor","Family A G prot
ein-coupled receptor","Voltage-gated sodium channel","Cytochrome P450 family 2",Bromodomain,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D"
,"Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group F member 3","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","Histamine receptors"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)","Signal Transduction",Mitotic,"Biological oxidations","RNA Polymerase II Transcription","Signaling by GPCR","M Phase","Phase I - Functionaliz
ation of compounds","Generic Transcription Pathway","GPCR ligand binding","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Class A
/1 (Rhodopsin-like receptors)","Mitotic Anaphase",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions
","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{RESTW9,Azacyclonol,115-46-8,115468,diphenyl(piperidin-4-yl)methanol,diphenyl(piperidin4yl)methanol,"alpha,alpha-diphenyl-4-piperidinomethanol","alpha,alphadiphenyl4piperidinomethanol","alpha,alpha-Di
phenyl-4-piperidinemethanol","alpha,alphaDiphenyl4piperidinemethanol",Frenquel,alpha-(4-Piperidyl)benzhydrol,alpha(4Piperidyl)benzhydrol,"4-Piperidinemethanol, alpha,alpha-diphenyl-","4Piperidinemetha
nol, alpha,alphadiphenyl",Ataractan,gamma-Pi,gammaPi,T0318,Prestw-93}

> <pdid>
PD010763

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{15723}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    5.9922   -8.5946    0.0000 C   0  0
    4.4967   -8.4792    0.0000 C   0  0
    3.6488   -9.7176    0.0000 C   0  0
    2.1533   -9.6021    0.0000 O   0  0
    4.2962  -11.0707    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 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
    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
  3  5  2  0
  2  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  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 12  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14476

> <plate>
PLATE 002

> <well>
F10

> <supplier_cmpd_name>
Indoprofen

> <ctcr_id>
6802

> <supplier_cmpd_id>
.

> <smiles>
CC(C(O)=O)c1ccc(cc1)N2Cc3ccccc3C2=O

> <pd_targets>
{NFKB1,NFKB2,RELA,GAA,RORC,CYP3A4,FABP1,PYK,TP53,RAB9A,SMN1,NPC1,HTT,PTGS1,PTGS2,KMT2A,MEN1,LMNA,CYP2C19,CYP2D6}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Auxiliary transport protein","Epigenetic regulator",Transporter,"Unclassified protein","Other nuclear protein",Hydrolase,"Nuclear receptor","C
ytochrome P450","Fatty acid binding protein family",Transferase,Reader,Oxidoreductase,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Methyl-lysine/arginine binding protein",Bromodo
main,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Tudor domain","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Nuclear hormone recep
tor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"3.2.1.- Glycosidases","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","SLC superfamily of solute carriers","1F. Ret
inoic acid-related orphans","CYP3 family","SLC65 NPC-type cholesterol transporters","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)",Metabolism,"Cell Cycle","Signal Transduction","Metabolism of RNA","Transport of small molecules","Diseases of metabolism","RNA Polymerase II Transcription","
Metabolism of lipids","Cell Cycle Checkpoints","Signaling by Rho GTPases","Metabolism of non-coding RNA","Plasma lipoprotein assembly",remodeling,"and clearance",Mitotic,"Biological oxidations","Disea
ses of carbohydrate metabolism","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Regulation of lipid metabolism by PPARalpha","G1/S DNA Damage Checkpoints",
"Rho GTPase cycle","snRNP Assembly","Plasma lipoprotein clearance","M Phase","Phase I - Functionalization of compounds","Glycogen storage diseases","Transcriptional regulation by RUNX3","Biosynthesis 
of DHA-derived SPMs","PPARA activates gene expression","p53-Dependent G1/S DNA damage checkpoint","RHOBTB GTPase Cycle","LDL clearance","Transcriptional Regulation by MECP2","Mitotic Metaphase and Ana
phase","Cytochrome P450 - arranged by substrate type","Glycogen storage disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","p53-Dependent G1 DNA Dam
age Response","RHOBTB3 ATPase cycle","Regulation of MECP2 expression and activity","Mitotic Anaphase",Xenobiotics,"Biosynthesis of maresin-like SPMs","Stabilization of p53","Nuclear Envelope (NE) Reas
sembly","CYP2E1 reactions","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CXCR1,CXCR2,PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor","prostanoid receptor antagonist"}

> <synonyms>
{31842-01-0,31842010,Isindone,Flosint,Reumofene,Flosin,"2-(4-(1-oxoisoindolin-2-yl)phenyl)propanoic acid","2(4(1oxoisoindolin2yl)phenyl)propanoic acid",Indoprofene,Indoprofeno,Indoprofenum,"K 4277",(+
/-)-Indoprofe,(+/)Indoprofe,2-(4-(1-Carboxyethyl)phenyl)-1-isoindolinone,2(4(1Carboxyethyl)phenyl)1isoindolinone,CHEMBL15870,MLS000069761,1-Oxo,1Oxo,T0321,1500351,Prestw-836,Indoprofen,INDOPROFEN}

> <pdid>
PD001930

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{3718}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 30  0  0  0  0            999 V2000
    8.8915   -5.6174    0.0000 H   0  3
    6.3915   -5.6174    0.0000 Cl  0  5
   -3.9513  -12.7167    0.0000 Cl  0  0
   -2.6471  -11.9757    0.0000 C   0  0
   -1.3533  -12.7347    0.0000 C   0  0
   -0.0491  -11.9937    0.0000 C   0  0
   -0.0386  -10.4937    0.0000 C   0  0
    1.2648   -9.7497    0.0000 O   0  0
    1.2731   -8.2489    0.0000 C   0  0
    2.5765   -7.5048    0.0000 C   0  0
    3.8716   -8.2615    0.0000 O   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
    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
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
   -1.3325   -9.7348    0.0000 C   0  0
   -2.6367  -10.4758    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  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 12  1  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  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 29  2  0
 29  4  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14477

> <plate>
PLATE 002

> <well>
F11

> <supplier_cmpd_name>
Fipexide

> <ctcr_id>
4195

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].Clc1ccc(OCC(=O)N2CCN(CC2)Cc3ccc4OCOc4c3)cc1

> <pd_targets>
{AMPC,CYP2D6,HIF1A,CYP3A4,LMNA,CYP2C19,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein",Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochr
ome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP3 family","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle","Biological oxidations","Cellular responses to stress","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Cell
ular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-induci
ble Factor Alpha","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase",Xenobiotics,"Biosynthesis of maresins","Mitotic Anaphase","CYP2E1 reactions","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>
{}

> <broad_moa>
{"psychoactive drug"}

> <synonyms>
{34161-23-4,34161234,"34161 23 4","Fipexide (hydrochloride)",Attentil,UNII-NQ702L425I,UNIINQ702L425I,"UNII NQ702L425I","Attentil; BP 662",NQ702L425I,NCGC00095024-01,NCGC0009502401,"NCGC00095024 01","F
ipexide HCl",DSSTox_CID_27446,DSSToxCID27446,DSSTox-CID-27446,"DSSTox CID 27446",DSSTox_RID_82352,DSSToxRID82352,DSSTox-RID-82352,"DSSTox RID 82352",DSSTox_GSID_47446,DSSToxGSID47446,DSSTox-GSID-47446
,"DSSTox GSID 47446","Fipexidum hydrochloride",SR-,SR,T0322,1503222,Prestw-298,Fipexide,"FIPEXIDE HYDROCHLORIDE","Fipexide hydrochloride"}

> <pdid>
PD013233

> <targets>
{Adenylate Cyclase,Dopamine Transporter}

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

> <pubchem_cids>
{91981308,161803}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 31  0  0  0  0            999 V2000
   12.8875   -5.6344    0.0000 Cl  0  0
    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 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4920   -5.2654    0.0000 C   0  0
    6.4986   -3.7646    0.0000 N   0  0
    7.7995   -3.0176    0.0000 C   0  0
    7.8031   -1.5176    0.0000 C   0  0
    6.5058   -0.7645    0.0000 C   0  0
    5.2050   -1.5114    0.0000 C   0  0
    5.2014   -3.0114    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7656    0.0000 N   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
  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
  3 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 15  1  0
 13 21  1  0
 21 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_L2600_Neuronal signaling compound library

> <id>
14478

> <plate>
PLATE 002

> <well>
G2

> <supplier_cmpd_name>
Diperodon hydrochloride

> <ctcr_id>
4205

> <supplier_cmpd_id>
.

> <smiles>
Cl.O=C(Nc1ccccc1)OCC(CN2CCCCC2)OC(=O)Nc3ccccc3

> <pd_targets>
{AMPC,SCN1A,SCN2A,SCN3A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Hydrolase,"Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{AKOS026749866,"DIPERODON HYDROCHLORIDE",537-12-2,537122,"537 12 2",Diperocaine,Proctodon,"Diperodon (hydrochloride)","Diothane hydrochloride","Diperodon HCl","Diperdon hydrochloride",DSSTox_CID_25324
,DSSToxCID25324,DSSTox-CID-25324,"DSSTox CID 25324",DSSTox-CID-253,DSSToxCID253,T0325,Prestw-300,"Diperodon hydrochloride"}

> <pdid>
PD013144

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{57447342,74763964,10830}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 20  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    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
    6.4902   -5.2631    0.0000 C   0  0
    9.0023   -3.0060    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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  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
  2 19  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14479

> <plate>
PLATE 002

> <well>
G3

> <supplier_cmpd_name>
Diphenhydramine hydrochloride

> <ctcr_id>
10973

> <supplier_cmpd_id>
.

> <smiles>
CN(CCOC(c1ccccc1)c1ccccc1)C.Cl

> <pd_targets>
{PMP22,NFO,LMNA,MAPK1,KDM4E,KCNH2,HRH1,SLC22A2,CYP2D6,CHRM1,THPO,HRH4,ADRA1A,SCN1A,SCN2A,SCN3A,CYP1A2,CHRM4,CHRM3,HTT,CHRM5,TSHR,FFP,CHRM2,SLC6A2,HTR2B,HTR2A,SCN5A,HTR2C,SLC22A1}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Epigenetic regulator","Ion channel","Membrane receptor",Transporter,Hydrolase,Kinase,Eraser,"Voltage-gated ion channel","Family A G protein-coup
led receptor","Electrochemical transporter","Cytochrome P450",Transferase,"Protein Kinase","Lysine demethylase","Potassium channels","Small molecule receptor (family A GPCR)","SLC superfamily of solut
e carriers","Cytochrome P450 family 2","Voltage-gated sodium channel","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","CMGC protein kinase group","Jumonji domain-containing","Voltage-gat
ed potassium channel","Monoamine receptor","SLC22 family of organic cation and anion transporters","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","SLC06 neurotransmitt
er transporter family","CMGC protein kinase MAPK family","Histamine receptor","Cytochrome P450 2D6","Acetylcholine receptor","Adrenergic receptor","Cytochrome P450 1A1","Serotonin receptor","CMGC prot
ein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,Transporters,"Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Voltage-gated ion channels","G protein-coupled receptors","SLC superfamily of solute carriers","Cyt
ochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","Potassium channels","Histamine receptors","SLC22 family of organic cation and anion transporters","CYP2 
family: drug metabolising subset","Acetylcholine receptors (muscarinic)",Adrenoceptors,"CYP1 family","Glycoprotein hormone receptors","SLC6 neurotransmitter transporter family","5-Hydroxytryptamine re
ceptors","Voltage-gated sodium channels","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Organic cation transporters (OCT)","Monoamine transporter subfamily","ERK
 subfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Immune System","Muscle contraction","Signal Transduction","Transport of small molecules",Metabolism,Hemostasis,"Gene expression (Transcription)",Disease,"Nervous
 system development",Mitotic,"Innate Immune System","Cardiac conduction","Signaling by GPCR","SLC-mediated transmembrane transport","Biological oxidations","Platelet activation","signaling and aggrega
tion","RNA Polymerase II Transcription","Infectious disease","Disorders of transmembrane transporters","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Toll-like Receptor Ca
scades","Phase 3 - rapid repolarisation","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amine compounds","Phase I - Functionalization of compounds","Platelet Aggrega
tion (Plug Formation)","Generic Transcription Pathway","Leishmania infection","SLC transporter disorders","Axon guidance","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Class 
A/1 (Rhodopsin-like receptors)","Organic cation/anion/zwitterion transport","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Leishmania parasite growth and surviva
l","Defective SLC6A2 causes orthostatic intolerance (OI)","L1CAM interactions","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","Organic cation transpor
t",Xenobiotics,"Regulation of MECP2 expression and activity","Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Nuclear Envelope (NE) Reassembl
y","MAP kinase activation","Histamine receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B media
ted anti-inflammatory cytokines production","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are 
inactivated"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"DIPHENHYDRAMINE HYDROCHLORIDE",147-24-0,147240,"Diphenhydramine HCl",Dimedrol,Carphenamine,Allergival,Bendylate,Carphenex,Cathejell,Denydryl,Diphamine,Eldadryl,Fenylhist,Noctomin,Paradryl,Restamin,A
mbenyl,Felben,Prodryl,Bena,Alle,T0330,"Diphenhydramine hydrochloride"}

> <pdid>
PD009823

> <targets>
{"H1 receptor"}

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

> <pubchem_cids>
{8980}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 17  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    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    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
  9 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  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14480

> <plate>
PLATE 002

> <well>
G4

> <supplier_cmpd_name>
Aniracetam

> <ctcr_id>
4317

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc(cc1)C(=O)N2CCCC2=O

> <pd_targets>
{CYP1A2,KMT2A,MEN1,CYP2C19,BLM,CYP2C9,THRB,MAPT,KDM4E,CYP2D6,RECQL,GRIA4,GRIA3,GRIA2,GRIA1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Ion channel","Cytochrome P450",Reader,"Nuclear receptor",Eraser,"Ligand-gated ion channel","Cytochrome P450 family 1",B
romodomain,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Lysine demethylase","Ionotropic glutamate receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Nuclear hormo
ne receptor subfamily 1 group A","Jumonji domain-containing","Cytochrome P450 family 2D","AMPA receptor","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor su
bfamily 1 group A member 2","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","Ligand-gated ion channels","CYP1 family","CYP2 family: drug metabolising subset","1A. Thy
roid hormone receptors","1.14.11.- Histone demethylases","Ionotropic glutamate receptors"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Metabolism of proteins","Neuronal System","Biological oxidations","DNA Double-Strand Break Repair","Post-translational protein modification","Transmission across Chemical Syn
apses","Phase I - Functionalization of compounds","Homology Directed Repair",SUMOylation,"Neurotransmitter receptors and postsynaptic signal transmission","Asparagine N-linked glycosylation","Cytochro
me P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate target proteins","Activation of NMDA receptors and postsy
naptic events","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Transport to the Golgi and subsequent modification",Xenobiotics,"HDR through Homologous Recombination (HRR)",
"SUMOylation of intracellular receptors","Post NMDA receptor activation events","Trafficking of AMPA receptors","ER to Golgi Anterograde Transport","Aromatic amines can be N-hydroxylated or N-dealkyla
ted by CYP1A2","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","Trafficking of GluR2-containing AMPA receptors","Long-term potentiation","Carg
o concentration in the ER","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{DRD2,GRIA1,GRIA2,GRIA3,GRIA4,HTR2A}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{RESTW117,aniracetam,72432-10-1,72432101,Draganon,Sarpul,1-(4-Methoxybenzoyl)-2-pyrrolidinone,1(4Methoxybenzoyl)2pyrrolidinone,1-(4-methoxybenzoyl)pyrrolidin-2-one,1(4methoxybenzoyl)pyrrolidin2one,Amp
amet,"Ro 13-5057","Ro 135057",1-p-Anisoyl-2-pyrrolidinone,1pAnisoyl2pyrrolidinone,1-p-anisoylpyrrolidin-2-one,1panisoylpyrrolidin2one,UNII-5L16LKN964,UNII5L16LKN964,2-Pyrrolidinone,2Pyrrolidinone,1-(4
-methoxybenzoyl),1(4methoxybenzoyl),T0333,S1281,Prestw-1178,Aniracetam}

> <pdid>
PD001087

> <targets>
{"AMPA Receptor-kainate Receptor-NMDA Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{2196}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14481

> <plate>
PLATE 002

> <well>
G5

> <supplier_cmpd_name>
Sodium salicylate

> <ctcr_id>
189

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14482

> <plate>
PLATE 002

> <well>
G6

> <supplier_cmpd_name>
Carvedilol phosphate

> <ctcr_id>
1656

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14483

> <plate>
PLATE 002

> <well>
G7

> <supplier_cmpd_name>
Minaprine dihydrochloride

> <ctcr_id>
1717

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 16  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 N   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
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 F   0  0
   -2.6017    2.9971    0.0000 F   0  0
   -2.6044    4.4969    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
    0.3114   -2.9665    0.0000 N   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  1  0
  8 10  1  0
  8 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14 15  1  0
 15  2  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14484

> <plate>
PLATE 002

> <well>
G8

> <supplier_cmpd_name>
Riluzole

> <ctcr_id>
2916

> <supplier_cmpd_id>
.

> <smiles>
Nc1sc2cc(OC(F)(F)F)ccc2n1

> <pd_targets>
{KCNN3,RORC,CYP3A4,BLM,TP53,GMNN,TRPC5,LMNA,NFKB1,PTR1,KCNH2,KCNN4,CYP1A2,SCN2A,PKM,NPC1,GAA,PYK,SMN1,HTR1A,KCNN2,KCNN1,PMP22,RAB9A,ALOX15,HSD17B10,MAPK1,SLC6A2,SCN10A,SCN11A,SCN1A,SCN3A,SCN4A,SCN5A,S
CN7A,SCN8A,SCN9A,KCND3,KCND2,KCNK4,KCNK2,SLC7A11}

> <pathway_gtopdb>
{"Ion channel","Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Other cytosolic protein",Transporter,"Epigenetic regulator","Membrane receptor","Voltage-gated ion channel"
,"Nuclear receptor","Cytochrome P450",Oxidoreductase,Hydrolase,Transferase,Reader,"Family A G protein-coupled receptor",Kinase,"Electrochemical transporter","Potassium channels","Nuclear hormone recep
tor subfamily 1","Cytochrome P450 family 3","Transient receptor potential channel","Cytochrome P450 family 1","Voltage-gated sodium channel","Methyl-lysine/arginine binding protein","Small molecule re
ceptor (family A GPCR)","Protein Kinase","SLC superfamily of solute carriers","Calcium-activated potassium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Voltage-
gated potassium channel","Cytochrome P450 family 1A","Tudor domain","Monoamine receptor","CMGC protein kinase group","SLC06 neurotransmitter transporter family","Two-pore domain potassium channel","SL
C03 and SLC07 families of heteromeric amino acid transporters (HATs)","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","CMGC pro
tein kinase MAPK family","SLC07 Cationic amino acid transporter/glycoprotein-associated family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Voltage-gated ion channels","Nuclear hormone receptors","Cytochrome P450","2.7.1.40 Pyruvate kinases","SLC superfamily of solute carriers","3.2.1.- Glyc
osidases","G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Potassium channels","1F. Retinoic acid-related orphans","CYP3 family","Transient Receptor Potential channels","CYP
1 family","Voltage-gated sodium channels","SLC65 NPC-type cholesterol transporters","5-Hydroxytryptamine receptors",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC6 neurotransmitter
 transporter family","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","Mitogen-activated pro
tein kinases (MAP kinases)","Monoamine transporter subfamily","Two P domain potassium channels","SLC7 family","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)",Metabolism,"DNA Repair","Cell Cycle","Developmental Biology","Immune System","Muscle contraction","Transport of small molecules",Disease,"Metabolis
m of RNA","Signal Transduction","Potassium Channels","RNA Polymerase II Transcription","Metabolism of lipids","DNA Double-Strand Break Repair","Cell Cycle Checkpoints",Mitotic,"Nervous system developm
ent","Cytokine Signaling in Immune system","Cardiac conduction","Biological oxidations","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","Diseases of metabolism",
"Metabolism of non-coding RNA","Signaling by GPCR","Signaling by Rho GTPases","Metabolism of amino acids and derivatives","Innate Immune System","Disorders of transmembrane transporters","SLC-mediated
 transmembrane transport","Ca2+ activated K+ channels","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","G1/S DNA Damage Checkpoin
ts","Mitotic G1 phase and G1/S transition","Axon guidance","M Phase","Signaling by Interleukins","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Glucose metabolism","Plasm
a lipoprotein clearance","Diseases of carbohydrate metabolism","snRNP Assembly","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Rho GTPase cycle","Branched-chai
n amino acid catabolism","Toll-like Receptor Cascades","SLC transporter disorders","Phase 1 - inactivation of fast Na+ channels","Tandem pore domain potassium channels","Transport of inorganic cations
/anions and amino acids/oligopeptides","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","p53-Depen
dent G1/S DNA damage checkpoint","G1/S Transition","Netrin-1 signaling","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","L1CAM interact
ions",Glycolysis,"LDL clearance","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","RHOBTB GTPase Cycle","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Defe
ctive SLC6A2 causes orthostatic intolerance (OI)","TWIK related potassium channel (TREK)","Amino acid transport across the plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosyn
thesis of maresins","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Role of second messengers in netrin-1 signaling","M
itotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Interaction between L1 and Ankyrins","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","RHOBTB3 ATPase cycle","Biosynthe
sis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Stabilization of p53","Nuclear Envelope (NE) Reassemb
ly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP
 kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/
 Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{KCNK10,KCNK2,KCNK4,KCNN4,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,SLC7A11}

> <broad_moa>
{"glutamate inhibitor"}

> <synonyms>
{riluzole,1744-22-5,1744225,Rilutek,2-Amino-6-(trifluoromethoxy)benzothiazole,2Amino6(trifluoromethoxy)benzothiazole,6-(trifluoromethoxy)benzo(d)thiazol-2-amine,6(trifluoromethoxy)benzo(d)thiazol2amin
e,"6-(trifluoromethoxy)-1,3-benzothiazol-2-amine","6(trifluoromethoxy)1,3benzothiazol2amine",RP-54274,RP54274,2-amino-6-trifluoromethoxybenzothiazole,2amino6trifluoromethoxybenzothiazole,2-Benzothiazo
lamine,2Benzothiazolamine,6-(trifluorome,6(trifluorome,T0349,1505348,Riluzole,RILUZOLE}

> <pdid>
PD000919

> <targets>
{GABA Receptor,Sodium Channel}

> <classes>
{anticonvulsant,glutamate release inhibitor,anti-ALS,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5070}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 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
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8933    5.2571    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
    7.7911    6.0075    0.0000 C   0  0
    9.1416    5.3847    0.0000 N   0  0
   10.1469    6.4980    0.0000 O   0  0
    9.3989    7.7973    0.0000 C   0  0
    9.8644    9.2232    0.0000 C   0  0
    8.8623   10.3393    0.0000 C   0  0
    9.3278   11.7652    0.0000 F   0  0
    7.3946   10.0295    0.0000 C   0  0
    6.9291    8.6036    0.0000 C   0  0
    7.9312    7.4874    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
   -2.5981    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  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 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  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  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 24  1  0
 29 30  2  3
 30  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14485

> <plate>
PLATE 002

> <well>
G9

> <supplier_cmpd_name>
Risperidal

> <ctcr_id>
4092

> <supplier_cmpd_id>
.

> <smiles>
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1

> <pd_targets>
{HTR3A,ADRB2,HTR1A,HTR1B,SCN10A,HTR2A,DRD2,DRD3,ADRA1A,ADRA1B,ADRA1D,HRH1,ADRA2C,SLC6A4,CYP2C19,PMP22,CYP2D6,HTR2C,ALB,HTR2B,GABRA1,KCNH2,HTR6,CHRM1,HTR1D,SLC6A3,ADRA2B,CACNA1C,CHRM2,TBXA2R,HTR7,H1-0,
HTR1E,DRD4,GLRA1,GSC2,ADRA2A,NET,TSHR,CHRM3,CHRM4,CHRM5,SIGMAR1,HTR1F,ARRB1,ADRB1,CCKBR,OPRK1,DRD5,OPRD1,HTR5A,CCK,CYSLTR1,OPRM1,TAC1,SLC22A2,SLC47A1,HRH2,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Transporter,Enzyme,"Unclassified protein","Secreted protein","Other nuclear protein","Ligand-gated ion channel","Family A G protein-coupled receptor","Voltage-gated 
ion channel","Electrochemical transporter","Cytochrome P450",Transferase,"5HT3 receptor","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","SLC superfamily of solute carriers","
Cytochrome P450 family 2","GABA-A receptor","Potassium channels","Voltage-gated calcium channel","Glycine receptor","Peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter tran
sporter family","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Voltage-gated potassium channel","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Short peptide receptor (
family A GPCR)","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Adrenergic receptor","Serotonin receptor","Dopamine receptor","His
tamine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6","Acetylcholine receptor","Prostanoid receptor","Cholecystokinin receptor","Opioid receptor","Leukotriene receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,Transporters,Enzymes,"Other protein targets","Ligand-gated ion channels","G protein-coupled receptors","Voltage-gated ion channels","SLC superfamily of solute carriers","Cyto
chrome P450","Sigma receptors","5-HT<sub>3</sub> receptors",Adrenoceptors,"5-Hydroxytryptamine receptors","Voltage-gated sodium channels","Dopamine receptors","Histamine receptors","SLC6 neurotransmit
ter transporter family","CYP2 family: drug metabolising subset","GABA<sub>A</sub> receptors","Potassium channels","Acetylcholine receptors (muscarinic)","Voltage-gated calcium channels","Prostanoid re
ceptors","Glycine receptors","Glycoprotein hormone receptors","Cholecystokinin receptors","Opioid receptors","Leukotriene receptors","SLC22 family of organic cation and anion transporters","SLC47 fami
ly of multidrug and toxin extrusion transporters","Monoamine transporter subfamily","Voltage-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction","Developmental Biology",Metabolism,"Muscle contraction","Cellular responses to external stimuli","Gene expression (Transcription)","Transport of small 
molecules","Transmission across Chemical Synapses","Infectious disease","Signaling by GPCR","Nervous system development","Biological oxidations","Metabolism of lipids","Cardiac conduction","Disorders 
of transmembrane transporters","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","SLC-mediated transme
mbrane transport","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","GPCR ligand binding","Axon guidance","Neurotransmitter clearance","Phase I - Functionalizati
on of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroids","Phase 3 - rapid repolarisation","SLC transporter disorders","Cellular Senescence","SARS-CoV 
Infections","Oncogenic MAPK signaling","GPCR downstream signalling","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Leishmania parasite gr
owth and survival","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt met
abolism","GABA receptor activation","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","NCAM signaling for neurite out-growth","DNA Damage/Telomere Stress Induced Senescence","Potential
 therapeutics for SARS","Signaling by RAS mutants","G alpha (q) signalling events","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Organic cation/anion/zwitterion transport","An
ti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Interaction between L1 and Ankyrins",Xenobiotics,"Recycling of bile acids and salts","NCAM1 interact
ions","Eicosanoid ligand-binding receptors","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Signaling downstream of RAS mutants","Gastrin-CREB signalling pathway via PKC and MAPK","M
ECP2 regulates neuronal receptors and channels","Peptide ligand-binding receptors","Opioid Signalling","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines production","Serotonin r
eceptors","Dopamine receptors","Histamine receptors",Adrenoceptors,"CYP2E1 reactions","Muscarinic acetylcholine receptors","Prostanoid ligand receptors","LTC4-CYSLTR mediated IL4 production","G-protei
n activation","Tachykinin receptors bind tachykinins"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,DRD1,DRD2,DRD3,DRD4,HRH1,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW102,risperidone,106266-06-2,106266062,Risperidal,Risperdal,Rispolept,"Risperdal Consta",Risperin,Rispolin,Sequinan,Apexidone,Risperidonum,Risperidona,"Risperdal M-Tab","Risperdal MTab",Belivon,P
sychodal,Spiron,"R 64 766",C23H27FN4O2,UNII-L6UH7ZF8HC,UNIIL6UH7ZF8HC,"R 64766",R-64766,R64766,"R 64",7,T0351,SAM001246595,Prestw-1029,CPD000466323,Risperidone}

> <pdid>
PD000218

> <targets>
{5-HT Receptor,Dopamine Receptor,P-glycoprotein}

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

> <pubchem_cids>
{5073}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 10  9  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
    7.7992    0.0004    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2032    2.9990    0.0000 O   0  0
    2.6053    3.0031    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
  4  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14486

> <plate>
PLATE 002

> <well>
G10

> <supplier_cmpd_name>
Valpramide

> <ctcr_id>
10976

> <supplier_cmpd_id>
.

> <smiles>
CCCC(CCC)C(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"epoxide hydolase inhibitor"}

> <synonyms>
{Valpromide,2-PROPYLPENTANAMIDE,2PROPYLPENTANAMIDE,2430-27-5,2430275,Depamide,Dipropylacetamide,Valpramide,"2,2-Di-n-propylacetamide","2,2Dinpropylacetamide","Pentanamide, 2-propyl-","Pentanamide, 2pr
opyl",2-Propylpentamide,2Propylpentamide,2-Propylvaleramide,2Propylvaleramide,2-Ethylvaleramide,2Ethylvaleramide,"Propyl-2 valeramide","Propyl2 valeramide",Depamid,"Valeramide, 2-propyl-","Valeramide,
 2propyl",Val,T0355}

> <pdid>
PD006915

> <targets>
{2-epoxide hydrolase,Limonene-1,Epoxide Hydrolase,HSV}

> <classes>
{Others,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71113}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  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_L2600_Neuronal signaling compound library

> <id>
14487

> <plate>
PLATE 002

> <well>
G11

> <supplier_cmpd_name>
Isovaleramide

> <ctcr_id>
5669

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  0  0  0  0            999 V2000
    7.6938   -2.2520    0.0000 Cl  0  5
    5.1932   -3.0130    0.0000 Cl  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
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    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  3
    1.2990    0.7500    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
  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  2  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 10  1  0
M  CHG  2   1  -1  10   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14488

> <plate>
PLATE 002

> <well>
H2

> <supplier_cmpd_name>
Ticlopidine hydrochloride

> <ctcr_id>
5244

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].Clc1ccccc1C[NH+]2CCc3sccc3C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TICLOPIDINE HYDROCHLORIDE",53885-35-1,53885351,"Ticlopidine HCL",Ticlodix,Ticlodone,Ticlid,Panaldine,Tiklid,"5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno(3,2-c)pyridine hydrochloride","5(2chlorobenzy
l)4,5,6,7tetrahydrothieno(3,2c)pyridine hydrochloride","Ticlopidine (hydrochloride)",53-32C,5332C,UNII-A1L4914FMF,UNIIA1L4914FMF,SAM001246558,1505677,Prestw-47,CPD000048468,"Ticlopidine hydrochloride"
}

> <pdid>

> <targets>
{}

> <classes>
{"PAF inhibitor"}

> <pubchem_cids>
{65335,657310,11301025}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 17  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
    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
    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
  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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14489

> <plate>
PLATE 002

> <well>
H3

> <supplier_cmpd_name>
Xylocaine

> <ctcr_id>
4905

> <supplier_cmpd_id>
.

> <smiles>
CCN(CC)CC(=O)Nc1c(C)cccc1C

> <pd_targets>
{SCN2A,AMPC,SCN1A,SCN3A,MAPK1,SCN9A,SCN5A,MAPT,LMNA,CHRM1,SCN4A,SCN10A,ALDH1A1,CYP3A4,GAA,BLM,SCN11A,SCN7A,SCN8A,EGFR}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Other nuclear protein","Membrane receptor","Voltage-gated ion channel",Hydrolase,Kinase,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrom
e P450","Voltage-gated sodium channel","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","CMGC protein kinase group","Monoamine receptor","Cytochrome P450 family 3A
","TK protein kinase group","CMGC protein kinase MAPK family","Acetylcholine receptor","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","Catalytic receptors","Voltage-gated sodium
 channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","CYP3 family","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinas
e","ERK subfamily","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Neuronal System","Cell Cycle","Signal Transduction",Metabolism,Disease,"DNA Repair","Nervous system development","Innate Immune System","Transmission across C
hemical Synapses",Mitotic,"Signaling by GPCR","Biological oxidations","Metabolism of lipids","Diseases of metabolism","DNA Double-Strand Break Repair","Axon guidance","Toll-like Receptor Cascades","Ne
urotransmitter receptors and postsynaptic signal transmission","M Phase","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","D
iseases of carbohydrate metabolism","Homology Directed Repair","GPCR downstream signalling","L1CAM interactions","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic ev
ents","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","HDR through Homologous Recombination (
HRR) or Single Strand Annealing (SSA)","G alpha (q) signalling events","Interaction between L1 and Ankyrins","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Mitoti
c Anaphase","Amine ligand-binding receptors","Biosynthesis of maresins","Glycogen storage disease type II (GAA)","HDR through Homologous Recombination (HRR)","Gastrin-CREB signalling pathway via PKC a
nd MAPK","MAP kinase activation","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Homologous DNA P
airing and Strand Exchange","EGFR Transactivation by Gastrin","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>
{EGFR,SCN10A,SCN5A,SCN9A}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{lidocaine,137-58-6,137586,Lignocaine,Xylocaine,"2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide","2(Diethylamino)N(2,6dimethylphenyl)acetamide",Lidoderm,Anestacon,Esracaine,Duncaine,Alphacaine,Cappi
caine,Gravocain,Isicaina,L-Caine,LCaine,Leostesin,Maricaine,Xylocain,Xylocitin,Solcain,Isicaine,Xylestes,T0468,S1357,SAM001247018,Lidocaine,CPD000058189}

> <pdid>
PD003120

> <targets>
{"Histamine Receptor",Apoptosis,ERK,MEK,NF-ºB,"Sodium Channel"}

> <classes>
{Neuronal Signaling,Apoptosis,MAPK/ERK Pathway,Membrane Transporter/Ion Channel,NF-ºB,Stem Cell/Wnt}

> <pubchem_cids>
{3676}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 11  0  0  0  0            999 V2000
    6.3982   -1.1283    0.0000 Cl  0  0
    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
    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
    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
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14490

> <plate>
PLATE 002

> <well>
H4

> <supplier_cmpd_name>
Octopamine hydrochloride

> <ctcr_id>
3377

> <supplier_cmpd_id>
.

> <smiles>
Cl.NCC(O)c1ccc(O)cc1

> <pd_targets>
{TAAR1,KDM4E,ALOX15,APEX1,ALD,HTR3A}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator",Enzyme,"Ion channel","Family A G protein-coupled receptor",Eraser,Oxidoreductase,"Ligand-gated ion channel","Small molecule receptor (family A GPCR)","Lysin
e demethylase","5HT3 receptor","Monoamine receptor","Jumonji domain-containing","Trace amine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","Ligand-gated ion channels","Trace amine receptor","1.14.11.- Histone demethylases",
Lipoxygenases,"5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{Disease,Metabolism,"DNA Repair","Neuronal System","Infectious disease","Metabolism of lipids","Base Excision Repair","Transmission across Chemical Synapses","Leishmania infection","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Biosynthes
is of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs
","PCNA-Dependent Long Patch Base Excision Repair","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{F10,TAAR1}

> <broad_moa>
{"trace amine associated receptor agonist"}

> <synonyms>
{"-)-OCTOPAMINE HYDROCHLORID",")OCTOPAMINE HYDROCHLORID",SCHEMBL9125963,770-05-8,770058,"Octopamine hydrochloride","dl-Octopamine hydrochloride","dlOctopamine hydrochloride","Octopamine HCL","4-(2-ami
no-1-hydroxyethyl)phenol hydrochloride","4(2amino1hydroxyethyl)phenol hydrochloride","(+,-)-Octopamine HCl","(+,)Octopamine HCl","(+/-)-Octopamine hydrochloride","(+/)Octopamine hydrochloride",Epireno
r,Norfen,Oc,T0469,1500639,Prestw-949,"OCTOPAMINE HYDROCHLORIDE","(+,-)-Octopamine hydrochloride"}

> <pdid>
PD013281

> <targets>
{}

> <classes>
{"adrenergic agonist"}

> <pubchem_cids>
{657354,102484,20592}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 21  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
   -2.5988    1.5006    0.0000 C   0  0
   -3.8969    0.7474    0.0000 C   0  0
   -3.8946   -0.7535    0.0000 N   0  0
   -5.1920   -1.5063    0.0000 C   0  0
   -2.5942   -1.5010    0.0000 C   0  0
   -2.5994    3.0015    0.0000 C   0  0
   -1.3013    3.7531    0.0000 O   0  0
   -3.8616    2.2295    0.0000 C   0  0
   -5.1613    2.9784    0.0000 C   0  0
   -5.1626    4.4784    0.0000 C   0  0
   -3.8642    5.2295    0.0000 C   0  0
   -2.5645    4.4806    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
 11 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14491

> <plate>
PLATE 002

> <well>
H5

> <supplier_cmpd_name>
Venlafaxine hydrochloride

> <ctcr_id>
6826

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2

> <pd_targets>
{SLC6A3,SLC6A2,NET,SLC6A4,ADRA1A,LMNA}

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

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

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction","Cell Cycle","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Signaling by GPCR",Mitotic,"SLC transporter disorders",
"Neurotransmitter clearance","GPCR ligand binding","M Phase","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Serotonin clearance from the synaptic cleft","Class A/1 (Rhodopsin-like 
receptors)","Mitotic Metaphase and Anaphase","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine ligand-binding receptors","Mitotic Anaphase",Adrenoceptors,"Nuclear Envelope (NE) Reassembly"
,"Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SLC6A2,SLC6A4}

> <broad_moa>
{"adrenergic inhibitor","norepinephrine reuptake inhibitor","serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{RESTW117,CAS_99300-78-4,CAS_99300784,CAS99300-78-4,CAS-99300-78-4,"CAS 99300-78-4",DB-057399,DB057399,FT-0642242,FT0642242,FT-0675793,FT0675793,FT-0675795,FT0675795,C07187,D08670,AB00053751-08,AB0005
375108,AB00053751-10,AB0005375110,AB00053751-11,AB0005375111,AB00053751_12,AB0005375112,AB00053751-12,"AB00053751 12",AB00053751_13,AB0005375113,AB00053751-13,"AB00053751 13",413V695,Q898407,SR-010007
62930-3,SR010007629303,SR-01000762930-4,SR010007629304,BRD-A51714012-001-02-3,BRDA51714012001023,BRD-A51714012-003-01-1,BRDA51714012003011,1-(2-,1(2,T0472,1504171,Prestw-1170,"Venlafaxine hydrochlorid
e",VENLAFAXINE,Venlafaxine}

> <pdid>
PD010124

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{5656}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 22  0  0  1  0            999 V2000
    3.8983   -0.7459    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
   -1.2990    0.7500    0.0000 C   0  0  1  0  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
   -6.4924    3.7566    0.0000 Cl  0  0
   -3.8943    3.7525    0.0000 C   0  0
   -3.8919    5.2525    0.0000 Cl  0  0
   -2.5965    3.0004    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  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  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  3  1  0
 20 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14492

> <plate>
PLATE 002

> <well>
H6

> <supplier_cmpd_name>
Sertraline hydrochloride

> <ctcr_id>
3460

> <supplier_cmpd_id>
.

> <smiles>
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13

> <pd_targets>
{MAPT,LEF,TP53,LMNA,NFKB1,THPO,CYP3A4,SLC6A3,FTL,RORC,PMP22,ALOX15,MAPK1,SLC6A2,CHRM1,SLC6A4,TSHR,KMT2A,MEN1,GMNN,ADRA1B,CYP1A2,AMPC,ABCB11,CYP2J2,CYP2C19,FFP,LUXR,CYP2D6,SIGMAR1,ADRA2B,ADRA2C,MC5R,CH
RM4,HTR2B,ABCB1,MTOR,HTR2A,CACNA1C,CHRM5,KCNH2,HTR2C,ADRA2A,CHRM2,PGRMC1,HRH1,HTR1A,CHRM3,NET,ADRA1A}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein",Transporter,"Membrane receptor","Epigenetic regulator","Ion channel",Protease,"Cytochrome P450",
"Electrochemical transporter","Nuclear receptor",Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Reader,Hydrolase,"Primary active transporter",Transferase,"Voltage-gated ion channel","Meta
llo protease","Cytochrome P450 family 3","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","Protein Kinase","Small molecule receptor (family A GPCR)","Peptide receptor (famil
y A GPCR)",Bromodomain,"Cytochrome P450 family 1","ATP-binding cassette","Cytochrome P450 family 2","Voltage-gated calcium channel","Potassium channels","Metallo protease MAE clan","Cytochrome P450 fa
mily 3A","SLC06 neurotransmitter transporter family","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Monoamine receptor","Glycohormone receptor","Cytochrome P450 family 1A"
,"ABCB subfamily","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Voltage-gated potassium channel","Metallo protease M
34 family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Acetylcholine receptor","Adrenergic receptor","Cytochrome P450 1A1","Cytochr
ome P450 2C19","Cytochrome P450 2D6","Melanocortin receptor","Serotonin receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily","Histamine r
eceptor","Dopamine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","Ion channels","Cytochrome P450","SLC superfamily of solute carriers","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","
G protein-coupled receptors","Chromatin modifying enzymes","ATP-binding cassette transporter family","Sigma receptors","Voltage-gated ion channels","CYP3 family","SLC6 neurotransmitter transporter fam
ily","1F. Retinoic acid-related orphans",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors","2.1.1.43 Histone methylt
ransferases (HMTs)",Adrenoceptors,"CYP1 family","ABCB subfamily","CYP2 family: drug metabolising subset","Melanocortin receptors","5-Hydroxytryptamine receptors",Atypical,"Voltage-gated calcium channe
ls","Potassium channels","Monoamine transporter subfamily","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium ch
annels","ERK subfamily","FRAP subfamily","Histamine receptors","Dopamine receptors"}

> <pathway_reactome>
{"Neuronal System",Disease,"Cell Cycle","Immune System",Hemostasis,Metabolism,"Vesicle-mediated transport","Gene expression (Transcription)","Developmental Biology","Signal Transduction","Muscle contr
action","Transmission across Chemical Synapses","Infectious disease","Cell Cycle Checkpoints",Mitotic,"Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Metabolis
m of lipids","Disorders of transmembrane transporters","Membrane Trafficking","RNA Polymerase II Transcription","Nervous system development","Innate Immune System","Signaling by GPCR","Biological oxid
ations","Abacavir transport and metabolism","Cardiac conduction","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints
","M Phase","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","SLC transporter disorders","trans-Golgi Network Vesicle Bud
ding","Generic Transcription Pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Toll-like Receptor Cascades","GPCR ligand binding","Neurotransmitter clearance","Leishmania infe
ction","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","Metabolism of steroids","SARS-CoV Infections","Abacavir transmembrane transport","Axon guidance","Phase 3 - ra
pid repolarisation","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","Mitotic Metaphase and Anaphase","Interleu
kin-1 family signaling","Biosynthesis of DHA-derived SPMs","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3"
,"Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","Leishmania parasite growth and survival"
,"G1/S Transition","Defective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Pot
ential therapeutics for SARS","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth","Post NMDA receptor activation events","p53-Dependent G1 DNA Damage Response","Mitotic Anapha
se","Interleukin-1 signaling","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Amine ligand-b
inding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","RUNX1 regulates genes involved in megakaryocyte differentiation and 
platelet function",Xenobiotics,"Synthesis of bile acids and bile salts","Fatty acids","Regulation of TP53 Activity","NCAM1 interactions","Activation of AMPK downstream of NMDARs","Stabilization of p53
","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation",
"Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Synthesis of bile acids
 and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Serotonin receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of
 Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated","Histamine receptors"}

> <broad_targets>
{SLC6A3,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{sertraline,79617-96-2,79617962,(+)-Sertraline,(+)Sertraline,Sertralina,Sertralinum,Zoloft,Lustral,"Cp 51974",UNII-QUC7NX6WMB,UNIIQUC7NX6WMB,cis-(+)-sertraline,cis(+)sertraline,"(1S,4S)-sertraline","(
1S,4S)sertraline",QUC7NX6WMB,CHEMBL809,CHEBI:9123,"Sertralinum (Latin)","Sertralina (Spanish)","Sertraline (INN:BAN)",TB,T0482,Prestw-1014,"Sertraline hydrochloride",Sertraline}

> <pdid>
PD004322

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{68617}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 29  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 F   0  0
   -2.5987    1.5004    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    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6193    3.9803    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
    1.4846    7.2349    0.0000 S   0  0
    1.0630    8.6745    0.0000 N   0  0
    2.9422    6.8807    0.0000 O   0  0
    2.5203    8.3200    0.0000 O   0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 F   0  0
   -7.0551    0.4642    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
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  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
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14493

> <plate>
PLATE 002

> <well>
H7

> <supplier_cmpd_name>
Deracoxib

> <ctcr_id>
6944

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)F

> <pd_targets>
{PTGS1,PTGS2,ABCB11}

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

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Arachidonic acid metabolism","Biosynthesis of DPA-deriv
ed SPMs","Bile acid and bile salt metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","Synthesis of bile acids and bile salts","Synthesis of bile acids a
nd bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Deracoxib,169590-41-4,169590414,Deramaxx,"SC 46","SC 046","SC 59046",UNII-VX29JB5XWV,UNIIVX29JB5XWV,C17H14F3N3O3S,SC-59046,SC59046,VX29JB5XWV,CHEMBL28636,CHEBI:73032,NCGC00095312-01,NCGC0009531201,DS
STox_CID_25975,DSSToxCID25975,DSSTox-CID-25975,"DSSTox CID 25975",DSSTox_RID_81266,DSSToxRID81266,DSSTox-RID-81266,"DSSTox RID 81266",DSSTox_GSID_45975,DSSToxGSID45975,DSSTox-GSID-45975,"DSSTox GSID 4
5975",Deram,CAS-169590-41-4,CAS169590414,"Deracoxib (U",T0484,1505222,DERACOXIB}

> <pdid>
PD000555

> <targets>
{}

> <classes>
{"COX-2 inhibitor",antiinflammatory,antiarthritic}

> <pubchem_cids>
{3058754}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 29  0  0  1  0            999 V2000
    9.4504    6.4036    0.0000 C   0  0
    9.1445    4.9351    0.0000 C   0  0
   10.2636    3.9363    0.0000 C   0  0
   10.5691    5.4047    0.0000 C   0  0
    7.7193    4.4647    0.0000 N   0  0
    7.4132    2.9954    0.0000 C   0  0
    5.9880    2.5249    0.0000 C   0  0  1  0  0  0
    4.8689    3.5238    0.0000 O   0  0
    5.6819    1.0557    0.0000 C   0  0
    4.2567    0.5852    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 S   0  0
    2.7343   -2.9815    0.0000 N   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
    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
   14.3698    3.4294    0.0000 O   0  0
   14.3698    1.9294    0.0000 C   0  0
   13.0705    1.1798    0.0000 O   0  0
   15.6698    1.1794    0.0000 C   0  0
   16.9698    1.9294    0.0000 C   0  0
   16.9712    3.4302    0.0000 C   0  0
   15.6726    4.1810    0.0000 O   0  0
   18.2705    4.1798    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  6
  7  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 11  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
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14494

> <plate>
PLATE 002

> <well>
H8

> <supplier_cmpd_name>
Timolol Maleate

> <ctcr_id>
779

> <supplier_cmpd_id>
.

> <smiles>
CC(C)(C)NC[C@@H](O)COc1nsnc1N2CCOCC2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EINECS 248-034-7","EINECS 2480347","D-Timolol maleate","DTimolol maleate",26839-77-0,26839770,"(R)-(+)-Timolol Maleate","(R)(+)Timolol Maleate",UNII-78U14B243Y,UNII78U14B243Y,"R-enantiomertimolol ma
leate","Renantiomertimolol maleate",78U14B243Y,"(R)-Timolol hydrogen maleate","(R)Timolol hydrogen maleate","(R)-Timolol maleate","(R)Timolol maleate","(+)-Timolol maleate","(+)Timolol maleate","Timol
ol maleate",R-enantiome,Renantiome,1500578,"TIMOLOL MALEATE"}

> <pdid>

> <targets>
{}

> <classes>
{"betaadrenergic blocker"}

> <pubchem_cids>
{5702122}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14495

> <plate>
PLATE 002

> <well>
H9

> <supplier_cmpd_name>
Zileuton

> <ctcr_id>
6917

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 26  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2818   -5.5010    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
    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
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  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  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  6
 17 19  1  0
 19  8  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  7  1  0
 22 23  1  6
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14496

> <plate>
PLATE 002

> <well>
H10

> <supplier_cmpd_name>
Progesterone

> <ctcr_id>
6536

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{RORC,PGR,CATSPER1,NR3C1,SRD5A1,SRD5A2,SOAT1,FABP1,FABP2,CATSPER4,AR,TSHR,HIF1A,SIGMAR1,FTL,ALDH1A1,CYP3A4,CYP2C9,NR3C2,CATSPER3,LMNA,THPO,CATSPER2,TRPC5,ABCB1,MAPT,MAPK1,CHRM1,NPSR1,PMP22,KMT2A,MEN1,
KDM4E,ERG2,SHBG,SERPINA6,ESR1,ESR2,ABCB11,SLC22A2,SLC22A3,P2RX3,GPBAR1,SLC22A1,CYP17A1,OPRK1,ORM1}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Other nuclear protein",Transporter,"Other cytosolic protein","Epigenetic regulato
r","Secreted protein","Nuclear receptor","Voltage-gated ion channel",Oxidoreductase,Transferase,"Fatty acid binding protein family","Family A G protein-coupled receptor","Cytochrome P450","Primary act
ive transporter",Kinase,Reader,Eraser,Isomerase,"Electrochemical transporter","Ligand-gated ion channel","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","CatSper and Two-
Pore channels","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Transient receptor potential channel","ATP-binding cassette","Protein Kinase","Small molecule r
eceptor (family A GPCR)",Bromodomain,"Lysine demethylase","SLC superfamily of solute carriers","P2X receptor","Cytochrome P450 family 17","Nuclear hormone receptor subfamily 1 group F","Nuclear hormon
e receptor subfamily 3 group C","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 2C","ABCB subfamily","CMGC protein kinase group","Monoamine receptor","Short peptide recepto
r (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","SLC22 family of organic cation and anion transporters","Lipid-like ligand receptor (family A GPCR)","Cyto
chrome P450 family 17A","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear
 hormone receptor subfamily 3 group C member 4","Cytochrome P450 3A4","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 3 group C member 2","CMGC protein kinase MAPK family","Acetylcholine rec
eptor","Neuropeptide receptor","Nuclear hormone receptor subfamily 3 group A member 1","Steroid-like ligand receptor","Cytochrome P450 17A1","Opioid receptor","Nuclear hormone receptor subfamily 3 gro
up A member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,"Ion channels","Other protein targets",Enzymes,Transporters,"Nuclear hormone receptors","Voltage-gated ion channels","Fatty acid-binding proteins","G protein-coupled receptors","Sigma recep
tors","Cytochrome P450","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","SLC superfamily of solute carriers","Ligand-gated ion channels","1F. Retinoic ac
id-related orphans","CatSper and Two-Pore channels","Steroid hormone receptors","Glycoprotein hormone receptors","CYP3 family","CYP2 family: drug metabolising subset","Transient Receptor Potential cha
nnels","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Neuropeptide S receptor","1.14.11.- Histone demethylases","SLC22 family of organic catio
n and anion transporters","P2X receptors","Bile acid receptor",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Opioid receptors","3C. 3-Ketosteroid receptors","Mitogen-activated protein kinases (MAP kin
ases)","Organic cation transporters (OCT)","3A. Estrogen receptors","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Reproduction,"Metabolism of proteins","Transport of small molecules",Metabolism,Disease,"Cellular responses to external stimuli","Vesicle-mediated transport","Cell C
ycle",Hemostasis,"Developmental Biology","Neuronal System","Immune System","Signal Transduction","RNA Polymerase II Transcription",Fertilization,"Post-translational protein modification","Plasma lipop
rotein assembly",remodeling,"and clearance","Metabolism of lipids","Infectious disease","Cellular responses to stress","Membrane Trafficking","Biological oxidations",Mitotic,"Platelet activation","sig
naling and aggregation","Nervous system development","Abacavir transport and metabolism","Transmission across Chemical Synapses","Innate Immune System","Signaling by GPCR","SLC-mediated transmembrane 
transport","Platelet homeostasis","Intracellular signaling by second messengers","Generic Transcription Pathway","Sperm Motility And Taxes",SUMOylation,"Plasma lipoprotein clearance","Regulation of li
pid metabolism by PPARalpha","Triglyceride metabolism","Leishmania infection","Cellular response to hypoxia","SARS-CoV Infections","trans-Golgi Network Vesicle Budding","Phase I - Functionalization of
 compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Platelet Aggregation (Plug Formation)","Axon guidance","Abacavir transmembrane transport","Neurotransmitter receptors
 and postsynaptic signal transmission","Toll-like Receptor Cascades","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroids","Transport of bile 
salts and organic acids","metal ions and amine compounds","Platelet calcium homeostasis","Response to elevated platelet cytosolic Ca2+","PIP3 activates AKT signaling","Transcriptional regulation by RU
NX3","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated transcription","LDL clearance","PPARA activates gene expression","Triglyceride catabolism","Transcriptional regulation by RUNX2","Leishm
ania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Potential therapeutics for SARS","Golgi Associated Vesicle Biogenesis","Ethanol oxidation
","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Netrin-1 signaling","Activation of NMDA receptors and postsynaptic events","Toll L
ike Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","Elevation of cy
tosolic Ca2+ levels","Transcriptional regulation by RUNX1","Transcriptional Regulation by MECP2","Platelet degranulation","Negative regulation of the PI3K/AKT network","RUNX3 Regulates Immune Response
 and Cell Migration","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates bone development","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Biosynthesis of maresins",Xenobiotics,"Mitotic Anaphase","Role of second messengers in netrin-1 signaling","Post NMDA receptor activation events","MyD88
 cascade initiated on plasma membrane","Amine ligand-binding receptors","Glucocorticoid biosynthesis","Synthesis of bile acids and bile salts","Organic cation transport","RUNX1 regulates estrogen rece
ptor mediated transcription","Androgen biosynthesis","MECP2 regulates neuronal receptors and channels",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX2 regulates osteoblast differentiation","AD
ORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase a
ctivation","Muscarinic acetylcholine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events m
ediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CATSPER1,CATSPER2,CATSPER3,CATSPER4,CYP17A1,ESR1,NR3C2,OPRK1,PGR,TRPC5}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{progesterone,57-83-0,57830,"Pregn-4-ene-3,20-dione","Pregn4ene3,20dione",Agolutin,Luteohormone,Crinone,"4-Pregnene-3,20-dione","4Pregnene3,20dione","Corpus luteum hormone",Syngesterone,Utrogestan,Lut
eol,Glanducorpin,Pregnenedione,Progesterol,Syngestrets,Corlutin,Cyclogest,Gesterol,Gestone,SAM001247039,Prestw-477,CPD000058345,Progesterone}

> <pdid>
PD001781

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5994}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 16  0  0  1  0            999 V2000
    0.9343    2.4890    0.0000 O   0  0
    0.0578    1.2718    0.0000 C   0  0
   -1.7149    1.9847    0.0000 C   0  0
   -2.7555    1.7535    0.0000 C   0  0
   -2.0040    0.8093    0.0000 C   0  0
    0.0000    0.1734    0.0000 C   0  0
    0.6359   -0.7900    0.0000 C   0  0  1  0  0  0
    1.2718    0.5973    0.0000 C   0  0
    2.6977    1.7535    0.0000 N   0  0
    3.8345    1.0791    0.0000 C   0  0
    3.5648   -0.7515    0.0000 C   0  0  2  0  0  0
    2.1581   -1.7535    0.0000 C   0  0
    2.7362   -0.4625    0.0000 C   0  0
    0.8286    0.3661    0.0000 N   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  1  6
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14  2  1  0
 14  6  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14497

> <plate>
PLATE 002

> <well>
H11

> <supplier_cmpd_name>
Cytisine

> <ctcr_id>
5379

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"acetylcholine receptor agonist"}

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

> <pdid>
PD000761

> <targets>
{nAChR}

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

> <pubchem_cids>
{10235}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14498

> <plate>
PLATE 003

> <well>
A2

> <supplier_cmpd_name>
Chlorpropamide

> <ctcr_id>
5029

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 20  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
   -0.0031   -3.0008    0.0000 O   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
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9051   -5.2503    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
  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14499

> <plate>
PLATE 003

> <well>
A3

> <supplier_cmpd_name>
Sasapyrine

> <ctcr_id>
3963

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)c1ccccc1OC(=O)c2ccccc2O

> <pd_targets>
{ALDH1A1,HPGD,KDM4E,PTGS2,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Ethanol oxida
tion","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandin
s (PG) and Thromboxanes (TX)"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{sasapyrine,552-94-3,552943,"Salicylsalicylic acid","Disalicylic acid",Disalcid,"2-Carboxyphenyl salicylate","2Carboxyphenyl salicylate",Sasapyrinum,Saloxium,"Salicyloylsalicylic acid",Diacesal,Diplos
al,Sasapirin,Sasapyrin,Disalyl,Nobacid,Salical,Salina,Salysal,o-Salicy,oSalicy,T0498,200331,Sasapyrine,SALSALATE}

> <pdid>
PD002223

> <targets>
{}

> <classes>
{analgesic}

> <pubchem_cids>
{5161}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  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 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    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
  5  7  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14501

> <plate>
PLATE 003

> <well>
A5

> <supplier_cmpd_name>
4-Aminobutyric acid

> <ctcr_id>
5890

> <supplier_cmpd_id>
.

> <smiles>
NCCCC(O)=O

> <pd_targets>
{GABBR1,GABBR2,SLC6A1,SLC6A11,SLC6A12,SLC6A13,GABRA2,GABRR1,GABRR3,GABRA3,CYP1A2,GABRB2,GABRG2,GABRA1,GABRA4,GABRA5,GABRA6,GABRB1,GABRB3,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,LMNA,BLM,NPSR1,KCTD12,KCT
D16,KCTD8,THRB,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,GABRR2,HCAR1,SLC52A2}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Other nuclear protein","Transcription factor","Epigenetic regulator","Family C G protein-coupled receptor","Electrochemical transporter","Ligand-
gated ion channel","Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor",Eraser,"Small molecule receptor (family C GPCR)","SLC superfamily of solute carriers","GABA-A receptor","C
ytochrome P450 family 1","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Histone deacetylase","Neurotransmitter receptor (family C GPCR)","SLC06 neurotransmitter transporter
 family","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A","HDAC class I","GABA-B receptor","Cytochrome P450 1A1","Neuropeptide recept
or","Nuclear hormone receptor subfamily 1 group A member 2","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Transporters,Enzymes,"G protein-coupled receptors","Ligand-gated ion channels","SLC superfamily of solute carriers","Cytochrome P450","Nuclear hormone receptors","GABA<sub>B<
/sub> receptors","GABA<sub>A</sub> receptors","SLC6 neurotransmitter transporter family","CYP1 family","Neuropeptide S receptor","1A. Thyroid hormone receptors","GABA transporter subfamily","Hydroxyca
rboxylic acid receptors","SLC52 family of riboflavin transporters"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle","DNA Repair",Disease,"Metabolism of proteins","Transmission across Chemical Synapses","Biological oxidations",Mitotic,"DNA Double-Strand Break Repair","Infec
tious disease","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter release cycle","Phase I - Functionalization of compounds","
M Phase","Homology Directed Repair","Leishmania infection",SUMOylation,"GABA receptor activation","GABA synthesis",release,"reuptake and degradation","Cytochrome P450 - arranged by substrate type","Mi
totic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Reupt
ake of GABA","GABA B receptor activation",Xenobiotics,"Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation 
of intracellular receptors","Activation of GABAB receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exc
hange","ADORA2B mediated anti-inflammatory cytokines production","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic ph
ase of homologous DNA pairing and strand exchange","Signal Transduction","Signaling by GPCR","Metabolism of vitamins and cofactors","GPCR ligand binding","Metabolism of water-soluble vitamins and cofa
ctors","Class A/1 (Rhodopsin-like receptors)","Vitamin B2 (riboflavin) metabolism","Hydroxycarboxylic acid-binding receptors"}

> <broad_targets>
{GABBR1,GABBR2,GABRA1,GABRA2,GABRA3,GABRA5,GABRB2,GABRG2,GATM,KCTD12,KCTD16,KCTD8,SLC6A1}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{"AMMAAMINOBUTYRIC ACI","4-aminobutyric acid","4aminobutyric acid","4-Aminobutanoic acid","4Aminobutanoic acid","gamma-aminobutyric acid","gammaaminobutyric acid",GABA,56-12-2,56122,"Piperidic acid","
Piperidinic acid",Aminalon,"butanoic acid, 4-amino-","butanoic acid, 4amino",Gaballon,Gammalon,Mielogen,Gammalone,Mielomade,Gamarex,Gammasol,Gammar,Rea,T0508,1500678,"4-Aminobutyric acid","gamma-AMINO
BUTYRIC ACID"}

> <pdid>
PD002827

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{119,6992099}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 16  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    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
   -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
    1.6120   -3.9767    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.8089   -4.6669    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
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  2  1  0
 13 14  1  0
 12 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14502

> <plate>
PLATE 003

> <well>
A6

> <supplier_cmpd_name>
4-Hydroxyantipyrine

> <ctcr_id>
807

> <supplier_cmpd_id>
.

> <smiles>
CN1N(c2ccccc2)C(=O)C(=C1C)O

> <pd_targets>
{ALDH1A1,TGR,FFP,ALOX15}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Transferase}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Ethanol oxidation","Biosynthesis of D
PA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RESTW3,4-Hydroxyantipyrine,4Hydroxyantipyrine,1672-63-5,1672635,"Antipyrine, 4-hydroxy","Antipyrine, 4hydroxy","4-hydroxy-1,5-dimethyl-2-phenylpyrazol-3-one","4hydroxy1,5dimethyl2phenylpyrazol3one","
4-Hydroxy-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one","4Hydroxy1,5dimethyl2phenyl1Hpyrazol3(2H)one",UNII-DPZ41NV570,UNIIDPZ41NV570,DPZ41NV570,"4-hydroxy-1,5-dimethyl-2-phenyl-3-pyrazolone","4hydroxy1,
5dimethyl2phenyl3pyrazolone",4-Hydroxyphena,4Hydroxyphena,T2225,Prestw-30}

> <pdid>
PD000691

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{98889}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14503

> <plate>
PLATE 003

> <well>
A7

> <supplier_cmpd_name>
Theophylline monohydrate

> <ctcr_id>
1174

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 21  0  0  0  0            999 V2000
   11.4915   -2.2564    0.0000 H   0  3
    8.9915   -2.2564    0.0000 Cl  0  5
   -2.6041   -2.9866    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 N   0  0
   -1.3125   -5.2406    0.0000 C   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   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
   -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
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 C   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    0.0000 N   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
 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14504

> <plate>
PLATE 003

> <well>
A8

> <supplier_cmpd_name>
Chloropyramine hydrochloride

> <ctcr_id>
5654

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2

> <pd_targets>
{CYP2C19,CYP2D6,CYP1A2,TSHR,KDM4E,FFP,PTK2,HRH1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Eraser,Transferase,Kinase,"Cytochrome P450 family 2","Cytochrome P450 family 1","Peptide rece
ptor (family A GPCR)","Lysine demethylase","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone 
receptor","Jumonji domain-containing","TK protein kinase group","Monoamine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 1A1","Tyrosine protein kinase Fak family","Histamine 
receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","Catalytic receptors","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone recep
tors","1.14.11.- Histone demethylases","Receptor kinases","Histamine receptors","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Fak family"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Biological oxidations","Infectious disease","Signaling by GPCR","Phase I - Functionalization of compounds","Leishmania infection","GPCR ligand binding","Cyto
chrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Parasite infection","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Anti-inflammatory response favouring Leishm
ania parasite infection","Leishmania phagocytosis","Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflamm
atory cytokines production","FCGR3A-mediated phagocytosis","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"Chlorpyramin hydrochlorid (German)","Chlorpyramine HCl","Chlorpyramin hydrochlorid","N-p-Chlorobenzyl-N',N'-dimethyl-N-2-pyridylethylenediamine hydrochloride","NpChlorobenzylN',N'dimethylN2pyridylet
hylenediamine hydrochloride",N-p-Chlorbenzyl-N-alpha-pyridyl-N',NpChlorbenzylNalphapyridylN',N'-dimethyl-aethylendiamin-h,N'dimethylaethylendiaminh,T0263,Prestw-807,"Chloropyramine hydrochloride"}

> <pdid>
PD009208

> <targets>
{FAK,Histamine Receptor,VEGFR}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25294,74764194,80311}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 26  0  0  1  0            999 V2000
    5.7779   -1.2889    0.0000 Br  0  0
   -1.8948    4.3802    0.0000 C   0  0
   -2.9996    3.3656    0.0000 N   0  3
   -4.4042    3.8919    0.0000 O   0  5
   -2.9996    0.5981    0.0000 C   0  0  2  0  0  0
   -1.7408    0.1428    0.0000 C   0  0
   -0.5981    0.5356    0.0000 C   0  0  2  0  0  0
   -1.1338    1.6158    0.0000 C   0  0
   -2.4550    2.0265    0.0000 C   0  0  1  0  0  0
   -3.8209    1.2230    0.0000 C   0  0  2  0  0  0
   -5.2493    0.8035    0.0000 O   0  0
   -4.1780   -0.1875    0.0000 C   0  0  2  0  0  0
    0.6818   -0.2150    0.0000 O   0  0
    0.6742   -1.7158    0.0000 C   0  0
   -0.6289   -2.4587    0.0000 O   0  0
    1.9696   -2.4736    0.0000 C   0  0  2  0  0  0
    3.2719   -1.7276    0.0000 C   0  0
    3.2779   -0.2276    0.0000 O   0  0
    1.9619   -3.9744    0.0000 C   0  0
    3.2555   -4.7338    0.0000 C   0  0
    3.2448   -6.2338    0.0000 C   0  0
    1.9404   -6.9745    0.0000 C   0  0
    0.6468   -6.2152    0.0000 C   0  0
    0.6575   -4.7152    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9  3  1  0
  9 10  1  0
 10 11  1  1
 12 11  1  1
 12  5  1  0
 12 10  1  0
  7 13  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 17 18  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  CHG  2   3   1   4  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14505

> <plate>
PLATE 003

> <well>
A9

> <supplier_cmpd_name>
Scopolamine N-oxide HBr

> <ctcr_id>
3062

> <supplier_cmpd_id>
.

> <smiles>
Br.C[N+]1([O-])[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

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

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{RESTW23,"Scopolamin-N-oxide hydrobromide","ScopolaminNoxide hydrobromide","Scopolamine aminoxide hydrobromide","Scopolamine N-oxide hydrobromide","Scopolamine Noxide hydrobromide","AMINOXYSCOPOLAMINE
 HYDROBROMIDE",6106-81-6,6106816,UNII-7E0GR5N4K8,UNII7E0GR5N4K8,"Scopolamine, N-oxide, hydrobromide","Scopolamine, Noxide, hydrobromide","Hyoscine N-oxide hydrobromide","Hyoscine Noxide hydrobromide",
DSSTox_CI,DSSToxCI,DSSTox-CI,"DSSTox CI",T2181,Prestw-232,"Scopolamine N-oxide HBr"}

> <pdid>
PD013243

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6419978}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14506

> <plate>
PLATE 003

> <well>
A10

> <supplier_cmpd_name>
Paeoniflorin

> <ctcr_id>
7213

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 25  0  0  0  0            999 V2000
   12.5852   -0.0431    0.0000 H   0  3
   10.0852   -0.0431    0.0000 Cl  0  5
    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
   -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
    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
  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  4  1  0
  7 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
 16 17  1  0
 17 18  2  3
 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 10  1  0
 24 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14507

> <plate>
PLATE 003

> <well>
A11

> <supplier_cmpd_name>
Cyproheptadine hydrochloride

> <ctcr_id>
1615

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN1CCC(CC1)=C2c3ccccc3C=Cc4ccccc24

> <pd_targets>
{HTR1A,HTR1B,HTR1D,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR5B,HTR6,HTR7,CYP2C19,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HRH4,SLC6A2,SETD7,ADRA1A,HRH1,TSHR,ALDH1A1,TP53,CYP2D6,DRD2,DRD3,SCN1A,SCN2A,SCN
3A,FFP,LEF,ADRA1B,SLC6A4,HTT,ADRA1D,DRD1,DRD4,DRD5,CYP1A2,HSD17B10,PMP22,RORC,LMNA,MAPT,KMT2A,MEN1,ADRA2B,HRH2,KCNH2,ADRA2C,CACNA1C,ADRA2A,MTOR}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Epigenetic regulator","Transcription factor","Ion channel","Unclassified protein","Other nuclear protein","Other cytosolic protein","Family A G protein-coupled
 receptor","Cytochrome P450","Electrochemical transporter",Writer,Oxidoreductase,"Voltage-gated ion channel",Transferase,Protease,"Ligand-gated ion channel","Nuclear receptor",Reader,Kinase,"Small mol
ecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Protein methyltransferase","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Metallo p
rotease","5HT3 receptor","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1",Bromodomain,"Potassium channels","Voltage-gated calcium channel","Protein Kinase","Monoamine receptor","Cytoc
hrome P450 family 2C","SLC06 neurotransmitter transporter family","SET domain","Glycohormone receptor","Cytochrome P450 family 2D","Metallo protease MAE clan","Cytochrome P450 family 1A","Nuclear horm
one receptor subfamily 1 group F","Voltage-gated potassium channel","Atypical protein kinase group","Serotonin receptor","Cytochrome P450 2C19","Acetylcholine receptor","Histamine receptor","Adrenergi
c receptor","Cytochrome P450 2D6","Dopamine receptor","Metallo protease M34 family","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family",
"Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Ligand-gated ion channels","Nuclear h
ormone receptors","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","Histamine receptors","SLC6 neurotransmitter transporter f
amily","2.1.1.43 Histone methyltransferases (HMTs)",Adrenoceptors,"Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors","5-HT<sub>3</sub> receptors","CYP1 family
","1F. Retinoic acid-related orphans","Potassium channels","Voltage-gated calcium channels",Atypical,"Monoamine transporter subfamily","Voltage-gated potassium channels","Phosphatidyl inositol 3' kina
se-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Chromatin organization","Cell Cycle","Neuronal System","Gene expression (Transcription)","Developmental Biology","Muscle contraction","Biological oxidations"
,"Infectious disease","Signaling by GPCR","Disorders of transmembrane transporters","Chromatin modifying enzymes","Cell Cycle Checkpoints","Transmission across Chemical Synapses","RNA Polymerase II Tr
anscription","Metabolism of amino acids and derivatives","Nervous system development",Mitotic,"Cardiac conduction","Phase I - Functionalization of compounds","Leishmania infection","GPCR ligand bindin
g","SLC transporter disorders","PKMTs methylate histone lysines","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","Neurotransmitter clearance","Neurotransmitter receptors and pos
tsynaptic signal transmission","Generic Transcription Pathway","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Phase 3 - rapid repola
risation","Axon guidance","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intoleran
ce (OI)","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Uptake and function of anthrax toxins","Serotonin clearance from the synaptic cleft","Transcriptional Regulation by MECP2","Tra
nscriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","NCAM signaling for neurite out-growth","Transcriptional Regulation by TP53",X
enobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","Regulation of MECP2 expression and activity","R
UNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Post NMDA receptor activation events","NCAM1 interactions","Regulation of TP53 Activity","CYP2E1 reactions","ADORA2B mediated ant
i-inflammatory cytokines production","Serotonin receptors","Histamine receptors",Adrenoceptors,"Muscarinic acetylcholine receptors","Stabilization of p53","Dopamine receptors","Aromatic amines can be 
N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiqu
itin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,CHRM1,CHRM2,CHRM3,HRH1,HTR2A,HTR2C,HTR6,HTR7}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{RESTW10,"RESTW 10",AKOS024366257,MCULE-4137922083,MCULE4137922083,"MCULE 4137922083",ST50999681,"4-dibenzo(b,f)(7)annulen-5-ylidene-1-methylpiperidine, chloride","4dibenzo(b,f)(7)annulen5ylidene1meth
ylpiperidine, chloride","4 dibenzo(b",f)(7)ann,S2044,SAM001246883,1505973,Prestw-103,"Cyproheptadine HCl",CPD000058431,"CYPROHEPTADINE HYDROCHLORIDE","Cyproheptadine hydrochloride"}

> <pdid>
PD010029

> <targets>
{"Histamine Receptor"}

> <classes>
{antipruritic,H1-antihistamine,"Neuronal Signaling"}

> <pubchem_cids>
{43834424,657241,13770}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 23  0  0  1  0            999 V2000
    6.1800   -0.5178    0.0000 Br  0  0
   -2.8159   -4.7248    0.0000 C   0  0
   -3.6016   -3.4471    0.0000 O   0  0
   -2.8900   -2.1300    0.0000 C   0  0
   -3.6900   -0.8600    0.0000 C   0  0
   -2.9600    0.3900    0.0000 C   0  0
   -1.4800    0.3900    0.0000 C   0  0
   -0.7800    1.6800    0.0000 C   0  0
    0.6500    1.7000    0.0000 C   0  0
    1.4200    0.4600    0.0000 C   0  0
    2.9000    0.5000    0.0000 C   0  0
    3.6800   -0.7900    0.0000 C   0  0
    2.9700   -2.0400    0.0000 C   0  0
    1.4800   -2.0400    0.0000 C   0  0
    0.7000   -0.8000    0.0000 C   0  0  1  0  0  0
   -0.1200    0.2700    0.0000 C   0  0
   -0.1900    2.9600    0.0000 C   0  0
    1.3400    2.9600    0.0000 N   0  0
    2.6455    3.6988    0.0000 C   0  0
   -0.6700   -0.8400    0.0000 C   0  0
   -1.4200   -2.1000    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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18  9  1  0
 18 19  1  0
 15 20  1  0
 20  7  1  0
 20 21  2  0
 21  4  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14508

> <plate>
PLATE 003

> <well>
B2

> <supplier_cmpd_name>
Dextromethorphan HBr monohydrate

> <ctcr_id>
2831

> <supplier_cmpd_id>
.

> <smiles>
Br.COc1ccc2CC3C4CCCC[C@]4(CCN3C)c2c1

> <pd_targets>
{TSHR,CHRM1,CYP2D26,CYP2D6,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,SIGMAR1,SCN1A,SCN2A,SCN3A,CYP2D3,LMNA,CHRNA3,CHRNB4,SLC22A1,SLC6A4,TAS2R46,CHRNA2,PGRMC1,CHRNA4,CHRNB2,CHRNA7,OPRM1,OPRD1,OPR
K1,CYBA,CYBB,NCF1,NCF2,NCF4,RAC1,RAC2,SLC6A2,PMP22}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Other nuclear protein",Transporter,"Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Ligand-gated ion channel","Voltage-gated i
on channel","Electrochemical transporter","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Ionotropic glutamate receptor","Voltage-gated sodium 
channel","Nicotinic acetylcholine receptor","SLC superfamily of solute carriers","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 2D","NMDA receptor","Nicotinic acetylcholine recep
tor alpha subunit","SLC22 family of organic cation and anion transporters","SLC06 neurotransmitter transporter family","Nicotinic acetylcholine receptor beta subunit","Short peptide receptor (family A
 GPCR)","Acetylcholine receptor","Cytochrome P450 2D2","Cytochrome P450 2D6","Cytochrome P450 2D3","Opioid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Ion channels",Transporters,"G protein-coupled receptors","Cytochrome P450","Sigma receptors","Ligand-gated ion channels","SLC superfamily of solute carriers
","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","Ionotropic glutamate receptors","SLC22 family of organic cation and anion transporter
s","SLC6 neurotransmitter transporter family","Orphan and other 7TM receptors","Nicotinic acetylcholine receptors","Opioid receptors","Organic cation transporters (OCT)","Monoamine transporter subfami
ly","Taste 2 receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Neuronal System","Cell Cycle","Transport of small molecules","Immune System","Gene expression (Transcription)","Developmental Biology","Infectious disease","
Signaling by GPCR","Biological oxidations","Transmission across Chemical Synapses",Mitotic,"SLC-mediated transmembrane transport","Innate Immune System","RNA Polymerase II Transcription","Disorders of
 transmembrane transporters","Nervous system development","Leishmania infection","GPCR ligand binding","Phase I - Functionalization of compounds","SARS-CoV Infections","Neurotransmitter receptors and 
postsynaptic signal transmission","M Phase","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitter clearance","GPCR downstream signalling","Neutrophil degranula
tion","Generic Transcription Pathway","SLC transporter disorders","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like 
receptors)","Cytochrome P450 - arranged by substrate type","Potential therapeutics for SARS","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Organic cation/ani
on/zwitterion transport","Serotonin clearance from the synaptic cleft","G alpha (i) signalling events","Acetylcholine binding and downstream events","Transcriptional Regulation by MECP2","Defective SL
C6A2 causes orthostatic intolerance (OI)","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Post NMDA receptor activation events","Mito
tic Anaphase","Organic cation transport","Postsynaptic nicotinic acetylcholine receptors","Assembly and cell surface presentation of NMDA receptors","Opioid Signalling","Peptide ligand-binding recepto
rs","MECP2 regulates neuronal receptors and channels","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","CYP2E1 reactions","Long-term potentiation","Nuclea
r Envelope (NE) Reassembly","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","G-protein activation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRNA2,CHRNA3,CHRNA4,CHRNA7,CHRNB2,CHRNB4,CYBA,CYBB,GRIN3A,NCF1,NCF2,NCF4,OPRD1,OPRK1,OPRM1,PGRMC1,RAC1,RAC2,SIGMAR1,SLC6A2,SLC6A4}

> <broad_moa>
{"glutamate receptor antagonist","sigma receptor agonist"}

> <synonyms>
{SPECTRUM1500233,HMS1920E10,Pharmakon1600-01500233,Pharmakon160001500233,CCG-40203,CCG40203,NSC756723,NSC-756723,T0262,1500233,"Dextromethorphan HBr monohydrate","DEXTROMETHORPHAN HYDROBROMIDE"}

> <pdid>
PD009985

> <targets>
{}

> <classes>
{antitussive}

> <pubchem_cids>
{5702039}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 25  0  0  1  0            999 V2000
    5.0987    2.2491    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
   -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  1  0  0  0
   -3.8990    0.7455    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 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 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    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  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  1
 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
  9 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_L2600_Neuronal signaling compound library

> <id>
14509

> <plate>
PLATE 003

> <well>
B3

> <supplier_cmpd_name>
Cloperastine hydrochloride

> <ctcr_id>
10990

> <supplier_cmpd_id>
.

> <smiles>
Cl.Clc1ccc(cc1)[C@@H](OCCN1CCCCC1)c1ccccc1

> <pd_targets>
{CYP3A4,SLC22A1,HIF1A,CYP2D6,TSHR,CYP2C19,CYP1A2}

> <pathway_gtopdb>
{Enzyme,Transporter,"Transcription factor","Membrane receptor","Cytochrome P450","Electrochemical transporter","Family A G protein-coupled receptor","Cytochrome P450 family 3","SLC superfamily of solu
te carriers","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","Cytochrome P4
50 family 2D","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Cytochrome P450","SLC superfamily of solute carriers","G protein-coupled receptors","CYP3 family","SLC22 family of organic cation and anion transporters","CYP2 family:
 drug metabolising subset","Glycoprotein hormone receptors","CYP1 family","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli",Disease,"Metabolism of lipids","SLC-mediated transmembrane transport","Cellular responses to stress","Biological oxi
dations","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions and amine compounds","Cellular response to hypoxia","P
hase I - Functionalization of compounds","Leishmania infection","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Oxygen-dependent proline hydroxylation of Hypoxia-induci
ble Factor Alpha","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of maresins","Organic cation transport",Xenobiotics,"Anti-inflammatory response
 favouring Leishmania parasite infection","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-d
ealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"potassium channel antagonist"}

> <synonyms>
{"UNII-PI4N7C63ND component UNPLRYRWJLTVAE-BDQAORGHSA-N","UNIIPI4N7C63ND component UNPLRYRWJLTVAEBDQAORGHSAN",T0723,"Cloperastine hydrochloride"}

> <pdid>
PD009413

> <targets>
{HT}

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

> <pubchem_cids>
{76959149}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 13  0  0  0  0            999 V2000
    3.8912   -5.2570    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
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14510

> <plate>
PLATE 003

> <well>
B4

> <supplier_cmpd_name>
DL-Adrenaline Hydrochloride

> <ctcr_id>
4500

> <supplier_cmpd_id>
.

> <smiles>
CNCC(O)c1ccc(O)c(O)c1

> <pd_targets>
{TDP1,FFP,RORC,ADRA2B,ADRB3,MAPT,HTR7,ADRA1A,SLC6A2,ADRA1B,DRD2,ADRB2,KMT2A,ALD,GRK2,ADRA2C,APEX1,MEN1,ADRA2A,ADRB1,SLC22A1,PMP22,BLM,TGR,KDM4E,NPSR1,CYP2D6,THPO,ADRA1D,HIF1A,MAPK1,CYP3A4,ALDH1A1,CYP1
A2,ABCC1,RECQL,TSHR,HSD17B10,ALOX15,CHRM1,GAA,RXFP1,NFKB1,MTOR,CA1,TNF}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein",Transporter,"Epigenetic regulator","Unclassified protein",Hydrolase,Transferase,"Nuclear receptor","Family A G protein-coup
led receptor","Electrochemical transporter",Reader,Kinase,Eraser,"Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers",Bromodomain,"Prot
ein Kinase","Lysine demethylase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","SLC06 neurotransmitter transporter family","AGC protein kinase 
group","SLC22 family of organic cation and anion transporters","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic 
receptor","Serotonin receptor","Dopamine receptor","AGC protein kinase GRK family","Neuropeptide receptor","AGC protein kinase BARK subfamily","Secreted protein","Cytochrome P450",Oxidoreductase,"Prim
ary active transporter",Lyase,"Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","ATP-binding cassette","Cytochrome P450 family 2D","CMGC protein kinase group","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","ABCC subfamily","Glycohormone receptor","Relaxin-like peptide receptor (family A GPCR)","Atypical protein kinase group","Cytochrome P450 2D6","CMGC prote
in kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor","Relaxin receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase
 FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1F. Retinoic acid-r
elated orphans",Adrenoceptors,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Dopamine receptors","2.1.1.43 Histone methyltransferases (HMTs)","AGC: Containing PKA",PKG,"PK
C families","SLC22 family of organic cation and anion transporters","1.14.11.- Histone demethylases","Neuropeptide S receptor","Monoamine transporter subfamily","G protein-coupled receptor kinases (GR
Ks)","Organic cation transporters (OCT)","Beta-adrenergic receptor kinases (&beta;ARKs)","Cytochrome P450","ATP-binding cassette transporter family","Eicosanoid turnover","3.2.1.- Glycosidases","Carbo
nic anhydrases","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","CYP1 family","ABCC subfamily","Glycoprotein hormone receptors",Lipoxygenases,"Ace
tylcholine receptors (muscarinic)","Relaxin family peptide receptors",Atypical,"Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK su
bfamily","FRAP subfamily"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Signal Transduction",Disease,"Neuronal System","Transport of small molecules","Developmental Biology","DNA Double-Strand Break Repair","RNA Polymerase 
II Transcription","Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Intracellular signaling by second messengers","Base Excisi
on Repair","SLC-mediated transmembrane transport","Nervous system development","Nonhomologous End-Joining (NHEJ)","Generic Transcription Pathway","GPCR ligand binding","Leishmania infection","Neurotra
nsmitter receptors and postsynaptic signal transmission","SLC transporter disorders","DAG and IP3 signaling","Resolution of Abasic Sites (AP sites)","Transport of bile salts and organic acids","metal 
ions and amine compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Leis
hmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Defective SLC6A2 causes orthostatic intolerance (OI)","Transcriptional regulation by RUNX1","CaM pathway","
Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Organic cation/anion/zwitterion transport","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)",
"RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX1
 regulates genes involved in megakaryocyte differentiation and platelet function","Calmodulin induced events","PCNA-Dependent Long Patch Base Excision Repair","Organic cation transport","HDR through H
omologous Recombination (HRR)",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Dopamine receptors","Homologous DNA Pairing and Strand
 Exchange","Presynaptic phase of homologous DNA pairing and strand exchange",Metabolism,Hemostasis,"Cellular responses to external stimuli","Immune System","Biological oxidations","Platelet activation
","signaling and aggregation","Cellular responses to stress","Innate Immune System","Metabolism of lipids","Metabolism of amino acids and derivatives","Diseases of metabolism","Cytokine Signaling in I
mmune system","Phase I - Functionalization of compounds","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving 
mediators (SPMs)","Fatty acid metabolism","Branched-chain amino acid catabolism","Diseases of carbohydrate metabolism","Signaling by Interleukins","Cytochrome P450 - arranged by substrate type","Oxyge
n-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Arachidonic acid metabolism","Biosynt
hesis of DPA-derived SPMs","Glycogen storage diseases","Interleukin-1 family signaling","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Interleukin-10 signaling",Xenobiotics,"M
yD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Biosynthesis of DPAn-3 SPMs","Glycogen storage disease type II (GAA)","Interleuk
in-1 signaling","Regulation of TP53 Activity","Interleukin-12 signaling","CYP2E1 reactions","MAP kinase activation","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-deal
kylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degrad
ation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","
ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,PAH,TNF}

> <broad_moa>
{"adrenergic receptor agonist","carbonic anhydrase activator",neurotransmitter}

> <synonyms>
{ADRENALIN,SDCCGSBI-0050505.P002,SDCCGSBI0050505.P002,DL-Adrenaline,DLAdrenaline,329-65-7,329657,dl-Epinephrine,dlEpinephrine,Racepinefrine,Racepinephrine,adrenaline,"Epinephrine racemic",(+-)-Adrenal
ine,(+)Adrenaline,"4-(1-hydroxy-2-(methylamino)ethyl)benzene-1,2-diol","4(1hydroxy2(methylamino)ethyl)benzene1,2diol",Racepinefrina,Racepinefrinum,(+-)-Epinephrine,(+)Epinephrine,Epire,T1071L,T1071,T1
071L2,S2523,SAM002699891,S2522,"DL-Adrenaline Hydrochloride",L-Adrenaline,DL-Adrenalin,CPD000857209}

> <pdid>
PD003193

> <targets>
{"Adrenergic Receptor",GPCR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{838,4866774}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 25  0  0  1  0            999 V2000
    8.8672    2.4850    0.0000 Cl  0  0
   -5.1750    2.4141    0.0000 C   0  0
   -3.7106    2.0893    0.0000 N   0  0
   -2.7244    3.5602    0.0000 C   0  0  2  0  0  0
   -1.3873    2.9083    0.0000 C   0  0
   -1.0864    1.5043    0.0000 C   0  0  2  0  0  0
   -1.9890    0.3677    0.0000 C   0  0
   -3.4432    0.3677    0.0000 C   0  0  1  0  0  0
   -4.3959    1.5043    0.0000 C   0  0  2  0  0  0
   -5.3820    2.3902    0.0000 O   0  0
   -4.0616    2.9083    0.0000 C   0  0  2  0  0  0
    0.3793    1.1696    0.0000 O   0  0
    1.4008    2.2691    0.0000 C   0  0
    0.9592    3.7026    0.0000 O   0  0
    2.8640    1.9351    0.0000 C   0  0  2  0  0  0
    3.3030    0.4999    0.0000 C   0  0
    2.2808   -0.5978    0.0000 O   0  0
    3.8856    3.0347    0.0000 C   0  0
    5.3485    2.7030    0.0000 C   0  0
    6.3672    3.8040    0.0000 C   0  0
    5.9231    5.2367    0.0000 C   0  0
    4.4602    5.5685    0.0000 C   0  0
    3.4415    4.4675    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  3  1  0
  8  9  1  0
  9 10  1  6
 11 10  1  6
 11  4  1  0
 11  9  1  0
  6 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  1
 16 17  1  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14511

> <plate>
PLATE 003

> <well>
B5

> <supplier_cmpd_name>
Scopolamine HBr trihydrate

> <ctcr_id>
559

> <supplier_cmpd_id>
.

> <smiles>
Cl.CN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4

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

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

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

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

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

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{RESTW87,55-16-3,55163,"Scopolamine (hydrochloride)","(-)-Scopolamine hydrochloride","()Scopolamine hydrochloride","(-)-Scopolamine hydrochloride; Hyoscine hydrochloride","()Scopolamine hydrochloride;
 Hyoscine hydrochloride",MLS001074339,SCHEMBL219720,CHEMBL1474008,AKOS015960774,MCULE-1099479602,MCULE1099479602,SMR000674614,FT-0777564,FT0777564,"SCOPOLAMINE HYDROCHLO",T2725,T2182,T3S0478,Prestw-87
7,"Scopolamine HBr","Scopolamine HBr trihydrate",Scopolamine,"Scopolamine hydrochloride"}

> <pdid>
PD008411

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2837667}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 21  0  0  1  0            999 V2000
   10.2003   -3.3752    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 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
    7.7003   -3.3752    0.0000 H   0  3
  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  5  1  0
 10 11  1  6
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14512

> <plate>
PLATE 003

> <well>
B6

> <supplier_cmpd_name>
Ropivacaine

> <ctcr_id>
2795

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].CCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C.[H+]

> <pd_targets>
{SCN5A,LMNA,KCNK3,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{"Ion channel","Other nuclear protein","Voltage-gated ion channel","Voltage-gated sodium channel","Potassium channels","Two-pore domain potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels","Potassium channels","Two P domain potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Neuronal System","Nervous system development",Mitotic,"Potassium Channels","Axon guidance","M Phase","Tandem pore domain potassium channels","L1CAM interactions"
,"Mitotic Metaphase and Anaphase","TWIK-releated acid-sensitive K+ channel (TASK)","Interaction between L1 and Ankyrins","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear En
velope (NE) Reformation"}

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Ropivacaine hydrochloride",98717-15-8,98717158,"98717 15 8",AKOS015918210,"(2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide hydrochloride","(2S)N(2,6dimethylphenyl)1propylpiperidine2car
boxamide hydrochloride","(2S) N (2,6 dimethylphenyl) 1 propyl piperidine 2 carboxamide hydrochloride","ROPIVACAINE HCl",132112-35-7,132112357,"132112 35 7",Naropin,"Ropivacaine monohydrochloride",UNII
-35504LBE2T,UNII35504LBE2T,"UNII 35504LBE2T",Ropivacai,T0386L,T0386,SAM001246524,Ropivacaine,CPD000469137}

> <pdid>
PD010117

> <targets>
{Potassium Channel,Sodium Channel}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{46856340,175804,53262295}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 27  0  0  0  0            999 V2000
   14.2969   -2.2679    0.0000 C   0  0
   12.9965   -3.0156    0.0000 C   0  0
   11.6976   -2.2637    0.0000 N   0  0
   11.6967   -0.7629    0.0000 C   0  0
   10.3977   -0.0128    0.0000 C   0  0
   10.3966   -3.0118    0.0000 C   0  0
    9.0977   -2.2599    0.0000 C   0  0
    7.7988   -1.5080    0.0000 C   0  0
    6.4999   -0.7561    0.0000 C   0  0
    5.1988   -1.5042    0.0000 O   0  0
    3.8999   -0.7523    0.0000 C   0  0
    3.9021    0.7477    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.6001   -0.0004    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
    2.5996   -3.0013    0.0000 C   0  0
    1.3010   -3.7520    0.0000 C   0  0
    1.3018   -5.2520    0.0000 C   0  0
    2.6012   -6.0013    0.0000 C   0  0
    3.8998   -5.2506    0.0000 C   0  0
    3.8990   -3.7506    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  3  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
 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
 13 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_L2600_Neuronal signaling compound library

> <id>
14513

> <plate>
PLATE 003

> <well>
B7

> <supplier_cmpd_name>
Oxybutynin

> <ctcr_id>
4547

> <supplier_cmpd_id>
.

> <smiles>
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2

> <pd_targets>
{KMT2A,MEN1,PMP22,NPSR1,RECQL,CHRM1,GPM3,CHRM2,CHRM5,CHRM4,ABCB11,CHRM3,DRD3,SLC6A3,SLC6A2,SIGMAR1,CYP2C19,HTR2B,CACNA1C,NFKB1,CYP3A4,CYP2C9,CYP1A2,THPO,CYP2D6,PKM,KCNH2}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein","Membrane receptor",Enzyme,Transporter,"Ion channel","Other cytosolic protein",Reader,"Family A G protein-coupled receptor","Primary active transporter",
"Electrochemical transporter","Cytochrome P450","Voltage-gated ion channel",Bromodomain,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","ATP-binding cassette","SLC superfa
mily of solute carriers","Cytochrome P450 family 2","Voltage-gated calcium channel","Cytochrome P450 family 3","Cytochrome P450 family 1","Potassium channels","Short peptide receptor (family A GPCR)",
"Monoamine receptor","ABCB subfamily","SLC06 neurotransmitter transporter family","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Volta
ge-gated potassium channel","Neuropeptide receptor","Acetylcholine receptor","Dopamine receptor","Cytochrome P450 2C19","Serotonin receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P45
0 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets",Enzymes,"Ion channels","G protein-coupled receptors","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Sigma receptors","C
ytochrome P450","Voltage-gated ion channels","2.7.1.40 Pyruvate kinases","Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","ABCB subfamily","Dopamine receptors","SLC6 neurotransmitter t
ransporter family","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","Voltage-gated calcium channels","CYP3 family","CYP1 family","Potassium channels","Monoamine transporter subf
amily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Signal Transduction",Metabolism,"Immune System",Hemostasis,"Muscle contraction","Nervous system development","Infectious disease","Signaling by GPCR","Metabolism of l
ipids","Disorders of transmembrane transporters","Biological oxidations","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Metabolism of carbohydrates","Cardiac 
conduction","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Leishmania infection","GPCR ligand binding","Metabolism of steroids","SLC transporter disorders","SARS-CoV Infections","Ph
ase I - Functionalization of compounds","Axon guidance","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Glucose metabol
ism","Phase 3 - rapid repolarisation","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Defective SLC6A3 causes Parkinsonism-dyston
ia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Potential therapeutics for SARS","Cytochrome P450 - arranged by substrate type","NCAM signaling for neurite out-growth","I
nterleukin-1 family signaling","Biosynthesis of DHA-derived SPMs",Glycolysis,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Synthesis of bile ac
ids and bile salts",Xenobiotics,"NCAM1 interactions","Interleukin-1 signaling","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors"
,"Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Dopamine receptors","CYP2E1 reactions","Serotonin receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of mare
sin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Oxybutynin (USAN:INN:BAN)",oxybutynin,5633-20-5,5633205,Ditropan,Oxytrol,Oxibutyninum,Oxybutyninum,Oxybutynine,Oxibutinina,"Oxybutynine (INN-French)","Oxybutynine (INNFrench)","Oxybutyninum (INN-Lat
in)","Oxybutyninum (INNLatin)",Oxybutinin,"Oxibutinina (INN-Spanish)","Oxibutinina (INNSpanish)",(RS)-oxybutynin,(RS)oxybutynin,4-Diethylamino-2-b,4Diethylamino2b,T1049L,T1049,S1754,Oxybutynin,"Oxybut
ynin hydrochloride"}

> <pdid>
PD009572

> <targets>
{Others,AChR}

> <classes>
{}

> <pubchem_cids>
{4634}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 31  0  0  0  0            999 V2000
    1.6852   -0.3846    0.0000 S   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
   -2.5248    2.0134    0.0000 N   0  0
   -2.2261    3.4874    0.0000 C   0  0
   -3.3495    4.4814    0.0000 C   0  0
   -4.7720    4.0055    0.0000 N   0  0
   -5.0711    2.5356    0.0000 C   0  0
   -3.9477    1.5416    0.0000 C   0  0
   -5.8954    4.9995    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
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.1116    3.2255    0.0000 C   0  0
    1.1278    4.0705    0.0000 C   0  0
    1.0187    5.5674    0.0000 S   0  0
    2.2593    6.4106    0.0000 C   0  0
    2.4792    3.4197    0.0000 C   0  0
    2.5913    1.9239    0.0000 C   0  0
    6.3913    1.1272    0.0000 S   0  0
    5.0921    0.3776    0.0000 O   0  0
    7.6906    0.3776    0.0000 O   0  0
    6.3913    2.6272    0.0000 O   0  0
    6.3913   -0.3728    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  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  3 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24  2  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 25 29  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14514

> <plate>
PLATE 003

> <well>
B8

> <supplier_cmpd_name>
Methiothepin mesylate

> <ctcr_id>
12051

> <supplier_cmpd_id>
.

> <smiles>
S1c2c(C(N3CCN(CC3)C)Cc3c1cccc3)cc(SC)cc2.S(=O)(=O)(O)C

> <pd_targets>
{CYP2C19,CYP3A4,LEF,CYP2D6,SMN1,HTR1B,RORC,TP53,HTR2A,HTR2B,HTR2C,MAPT,CYP2C9,CYP1A2,HTR1A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Transcription factor","Other cytosolic protein","Cytochrome P450",Protease,Reader,"Family A G protein-coupled receptor","Nuclear receptor","Cytochro
me P450 family 2","Cytochrome P450 family 3","Metallo protease","Methyl-lysine/arginine binding protein","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P4
50 family 1","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Metallo protease MAE clan","Cytochrome P450 family 2D","Tudor domain","Monoamine receptor","Nuclear hormone receptor subfamily 1 g
roup F","Cytochrome P450 family 1A","Cytochrome P450 2C19","Cytochrome P450 3A4","Metallo protease M34 family","Cytochrome P450 2D6","Serotonin receptor","Nuclear hormone receptor subfamily 1 group F 
member 3","Cytochrome P450 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP2 family: drug metabolising subset","CYP3 family","5-Hydroxytryptamine receptors","1F. Retinoic acid-
related orphans","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of RNA","Signal Transduction","Gene expression (Transcription)","Cell Cycle","Neuronal System","Biological oxidations","Metabolism of lipids","Infectious disease","Meta
bolism of non-coding RNA","Signaling by GPCR","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Phase I - Functionalization of compounds","Biosynthesi
s of specialized proresolving mediators (SPMs)","Uptake and actions of bacterial toxins","snRNP Assembly","GPCR ligand binding","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Neurotran
smitter receptors and postsynaptic signal transmission","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","Class A/1 (Rhodopsin-
like receptors)","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events",Xenobiotics,"Biosynthesis of maresins","Amine l
igand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","CYP2E1 reactions","Biosynthesis of maresin-
like SPMs","Serotonin receptors","Stabilization of p53","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Autodegradation of the E3 ubiquiti
n ligase COP1"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR5A,HTR6,HTR7}

> <broad_moa>
{anti-HCVE2}

> <synonyms>
{"Methiothepin mesylate","Methiothepin mesylate salt",74611-28-2,74611282,51482-89-4,51482894,"Metitepine mesylate;Ro 8-6837 mesylate","Metitepine mesylate;Ro 86837 mesylate","Methiothepin methanesulf
onate",MLS000859918,"Metitepine mesylate salt",SMR000326779,SR-01000075560,SR01000075560,SCHEMBL466985,C,T2190}

> <pdid>
PD013139

> <targets>
{5-HT,Dopamine}

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

> <pubchem_cids>
{3039995}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 17  0  0  0  0            999 V2000
    7.5987    0.0000    0.0000 H   0  3
    5.0987    0.0000    0.0000 Cl  0  5
    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
    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
   -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  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  5  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  2  0
 17  4  1  0
 17 12  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14515

> <plate>
PLATE 003

> <well>
B9

> <supplier_cmpd_name>
Tacrine hydrochloride hydrate

> <ctcr_id>
1504

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].Nc1c2CCCCc2nc3ccccc13

> <pd_targets>
{THRB,CYP1A2,ACHE,CYP2D6,BCHE,AMPC,HSD17B10,LMNA,TSHR,LEF,MAPK1,ALDH1A1,NFKB1,CYP2C19,ALOX15,MAOA,OPRM1,SLC6A2,HNMT,CHRM2,CHRM1,CHRM3,CHRM4,CHRM5,CHRNE,SLC6A4,HTR2A,RORC,CHAT,ABCC4,KDM4E,CYP3A4,SLC6A3
,ADRA1A,APP,MAOB,FABP6,FABP1,SLC22A2,SLC22A1,GRIN1,GRIN2A,GRIN2B,SLC47A1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other nuclear protein","Membrane receptor","Other cytosolic protein",Transporter,"Ion channel","Epigenetic regulator","Unclassified protein","Auxiliary transport protei
n","Nuclear receptor","Cytochrome P450",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Protease,Kinase,"Electrochemical transporter",Transferase,"Ligand-gated ion channel","Primary act
ive transporter",Eraser,"Fatty acid binding protein family","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Metallo pro
tease","Protein Kinase","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Nicotinic acetylcholine receptor","ATP-binding cassette","Lysine demethylase","Cytochrome P450 f
amily 3","Ionotropic glutamate receptor","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Glycohormone receptor","Metallo protease MAE clan","CMG
C protein kinase group","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Monoamine receptor","Nicotinic acetylcholine receptor epsilon 
subunit","Nuclear hormone receptor subfamily 1 group F","ABCC subfamily","Jumonji domain-containing","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","NMDA receptor"
,"SLC47 family of multidrug and toxin extrusion transporters","Nuclear hormone receptor subfamily 1 group A member 2","Cytochrome P450 1A1","Cytochrome P450 2D6","Metallo protease M34 family","CMGC pr
otein kinase MAPK family","Cytochrome P450 2C19","Opioid receptor","Acetylcholine receptor","Serotonin receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Adrenerg
ic receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Other protein targets","Nuclear hormone receptors","Cytochrome P450","Acetylcholine turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Eico
sanoid turnover","Catecholamine turnover","SLC superfamily of solute carriers","Ligand-gated ion channels","ATP-binding cassette transporter family","Chromatin modifying enzymes","Fatty acid-binding p
roteins","1A. Thyroid hormone receptors","CYP1 family","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Opioid re
ceptors","SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)","Nicotinic acetylcholine receptors","5-Hydroxytryptamine receptors","1F. Retinoic acid-related orphans","ABCC
 subfamily","1.14.11.- Histone demethylases","CYP3 family",Adrenoceptors,"SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Mitogen-a
ctivated protein kinases (MAP kinases)","Monoamine transporter subfamily","Organic cation transporters (OCT)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Cell Cycle",Disease,"Immune System","Signal Transduction","Neuronal System","Gene expression (Transcription)",Hemostasis,"Transport of small molecules","Post-tran
slational protein modification","Biological oxidations","Metabolism of lipids","Metabolism of amino acids and derivatives",Mitotic,"Infectious disease","Innate Immune System","Cytokine Signaling in Im
mune system","Signaling by GPCR","Disorders of transmembrane transporters","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation","
SLC-mediated transmembrane transport",SUMOylation,"Phase I - Functionalization of compounds","Phospholipid metabolism","Branched-chain amino acid catabolism","M Phase","Leishmania infection","Uptake a
nd actions of bacterial toxins","Toll-like Receptor Cascades","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling","SLC transporter diso
rders","Selenoamino acid metabolism","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","Generic Transcription Pathway","Response to e
levated platelet cytosolic Ca2+","Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Transport of bile salts and organic acids","metal ions and amine compounds","SUMO E3 ligases SU
MOylate target proteins","Cytochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Uptake and functi
on of anthrax toxins","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Amine Oxidase reactions","G alpha (i) signalling ev
ents","Defective SLC6A2 causes orthostatic intolerance (OI)","Metabolism of ingested SeMet",Sec,"MeSec into H2Se","Class A/1 (Rhodopsin-like receptors)","Acetylcholine binding and downstream events","
Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX3","Platelet degranulation","Biosynthesis of DHA-derived SPMs","Defective SLC6A3 causes Parkinsonism-dystonia infantile 
(PKDYS)","Bile acid and bile salt metabolism","PPARA activates gene expression","Organic cation/anion/zwitterion transport","SUMOylation of intracellular receptors",Xenobiotics,"Synthesis of PC","Mito
tic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","Biogenic amines
 are oxidatively deaminated to aldehydes by MAOA and MAOB","Opioid Signalling","Amine ligand-binding receptors","Postsynaptic nicotinic acetylcholine receptors","RUNX3 Regulates Immune Response and Ce
ll Migration","Biosynthesis of maresins","Recycling of bile acids and salts","Organic cation transport","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Nuclear E
nvelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and r
esolvins","G-protein activation","Muscarinic acetylcholine receptors","Highly sodium permeable postsynaptic acetylcholine nicotinic receptors","Serotonin receptors","Biosynthesis of maresin-like SPMs"
,Adrenoceptors,"TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAP
K targets","ERKs are inactivated"}

> <broad_targets>
{ACHE,BCHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{SPECTRUM2300104,"Tacrine hydrochloride",1684-40-8,1684408,"1,2,3,4-tetrahydroacridin-9-amine hydrochloride","1,2,3,4tetrahydroacridin9amine hydrochloride","Tacrine HCl",Hydroaminacrine,Romotal,Tenakr
in,"9-AMINO-1,2,3,4-TETRAHYDROACRIDINE HYDROCHLORIDE","9AMINO1,2,3,4TETRAHYDROACRIDINE HYDROCHLORIDE",UNII-4966RNG0BU,UNII4966RNG0BU,tacrine.HCl,"Tacrine (hydroc",T2191,SAM001247002,2300104,Prestw-329
,"Tacrine hydrochloride hydrate",CPD000059105,"TACRINE HYDROCHLORIDE"}

> <pdid>
PD009117

> <targets>
{}

> <classes>
{anticholinesterase,"K channel blocker","cognitive adjuvant"}

> <pubchem_cids>
{15517,2723754,67108391}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 32  0  0  0  0            999 V2000
    7.5987   -4.3657    0.0000 H   0  3
    5.0987   -4.3657    0.0000 Cl  0  5
    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
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5533    4.4223    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 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 N   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 N   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7511    0.0000 C   0  0
   -0.0924  -10.6092    0.0000 N   0  0
   -0.5539  -12.0365    0.0000 S   0  0
   -2.0531  -12.0383    0.0000 C   0  0
   -3.0552  -13.1544    0.0000 C   0  0
   -4.5229  -12.8446    0.0000 C   0  0
   -4.9884  -11.4187    0.0000 C   0  0
   -3.9863  -10.3026    0.0000 C   0  0
   -2.5186  -10.6124    0.0000 C   0  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
 10 11  1  0
 11  6  2  0
 11 12  1  0
 12 13  2  0
 13  4  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
 19 22  1  0
 22 23  2  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 22  1  0
 30 25  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14516

> <plate>
PLATE 003

> <well>
B10

> <supplier_cmpd_name>
Ziprasidone hydrochloride

> <ctcr_id>
4266

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].Clc1cc2NC(=O)Cc2cc1CCN3CCN(CC3)c4nsc5ccccc45

> <pd_targets>
{DRD2,ADRA1A,ADRA1B,ADRA1D,H1-0,HTR2C,SLC6A4,HTR1A,HRH1,MAPT,DRD3,SCN10A,HTR2A,ADRB2,ADRA2C,ADRB1,GABRA1,CHRM3,KCNH2,CCK,CYSLTR1,OPRD1,HTR1D,CHRM1,NET,HTR7,DRD4,HTR1E,ADRA2A,OPRK1,TBXA2R,CHRM4,HTR1B,H
TR3A,CHRM2,SIGMAR1,HTR6,CACNA1C,CHRM5,ADRA2B,TGR,RORC,SLC6A3,OPRM1,ARRB1,CCKBR,TAC1,HTR2B,HTR3B,HTR3C,HTR3D,HTR3E,MTOR,DRD5,HTR5A}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Transporter,"Other cytosolic protein","Ion channel","Secreted protein",Enzyme,"Transcription factor","Unclassified protein","Family A G protein-coupled rec
eptor","Electrochemical transporter","Voltage-gated ion channel","Ligand-gated ion channel","Nuclear receptor",Kinase,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Vo
ltage-gated sodium channel","GABA-A receptor","Potassium channels","Peptide receptor (family A GPCR)","5HT3 receptor","Voltage-gated calcium channel","Nuclear hormone receptor subfamily 1","Protein Ki
nase","Monoamine receptor","SLC06 neurotransmitter transporter family","Voltage-gated potassium channel","Lipid-like ligand receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Nuclear 
hormone receptor subfamily 1 group F","Atypical protein kinase group","Dopamine receptor","Adrenergic receptor","Serotonin receptor","Histamine receptor","Acetylcholine receptor","Leukotriene receptor
","Opioid receptor","Prostanoid receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cholecystokinin receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfami
ly"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels","Other protein targets",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","Ligand-gated ion channels","Sigm
a receptors","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Dopamine receptors","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Histamine receptors","Voltage-gated sod
ium channels",Adrenoceptors,"GABA<sub>A</sub> receptors","Acetylcholine receptors (muscarinic)","Potassium channels","Leukotriene receptors","Opioid receptors","Prostanoid receptors","5-HT<sub>3</sub>
 receptors","Voltage-gated calcium channels","1F. Retinoic acid-related orphans","Cholecystokinin receptors",Atypical,"Monoamine transporter subfamily","Voltage-gated potassium channels","Phosphatidyl
 inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cellular responses to external stimuli","Neuronal System",Disease,"Developmental Biology","Muscle contraction","Gene expression (Transcription)","Signaling by GPCR","Cellular r
esponses to stress","Transmission across Chemical Synapses","Infectious disease","Nervous system development","Cardiac conduction","RNA Polymerase II Transcription","Disorders of transmembrane transpo
rters","Diseases of signal transduction by growth factor receptors and second messengers","GPCR ligand binding","Cellular Senescence","Neurotransmitter clearance","Neurotransmitter receptors and posts
ynaptic signal transmission","Leishmania infection","Axon guidance","Phase 3 - rapid repolarisation","Generic Transcription Pathway","SARS-CoV Infections","SLC transporter disorders","GPCR downstream 
signalling","Oncogenic MAPK signaling","Class A/1 (Rhodopsin-like receptors)","DNA Damage/Telomere Stress Induced Senescence","Serotonin clearance from the synaptic cleft","Activation of NMDA receptor
s and postsynaptic events","Leishmania parasite growth and survival","L1CAM interactions","GABA receptor activation","Transcriptional Regulation by MECP2","Potential therapeutics for SARS","NCAM signa
ling for neurite out-growth","Transcriptional regulation by RUNX3","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","G alpha (i) signalling events","Signaling by RAS mutants","G alpha
 (q) signalling events","Transcriptional Regulation by TP53","Amine ligand-binding receptors","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Post NMDA receptor activation events","A
nti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Eicosanoi
d ligand-binding receptors","NCAM1 interactions","RUNX3 Regulates Immune Response and Cell Migration","Opioid Signalling","Signaling downstream of RAS mutants","Gastrin-CREB signalling pathway via PKC
 and MAPK","Regulation of TP53 Activity","Dopamine receptors","Serotonin receptors","Histamine receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines produc
tion",Adrenoceptors,"Muscarinic acetylcholine receptors","LTC4-CYSLTR mediated IL4 production","Prostanoid ligand receptors","G-protein activation","Tachykinin receptors bind tachykinins","Regulation 
of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA2A,ADRA2B,ADRA2C,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR1B,HTR1D,HTR1E,HTR2A,HTR2C,HTR3A,HTR6,HTR7,SLC6A4}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW118,JAL53626GG,"Ziprasidone hydrochloride",122883-93-6,122883936,"Ziprasidone HCl",Geodon,Zeldox,"Ziprasidone (hydrochloride)",UNII-JAL53626GG,UNIIJAL53626GG,"CP 88059 (hydrochloride monohydrate
)","CP 88059","122883-93-6 (HCl)","122883936 (HCl)",C21H22Cl2N4OS,"Ziprasidone hydrochloride (US",T0031L,T0031L2,T0031,Prestw-1188,Ziprasidone,"Ziprasidone hydrochloride monohydrate","Ziprasidone  Hyd
rochloride"}

> <pdid>
PD010148

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{219099,67108352}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 64 65  0  0  0  0            999 V2000
   33.3918   -3.3765    0.0000 Na  0  3
   30.8918   -3.3765    0.0000 Na  0  3
   28.3918   -3.3765    0.0000 Na  0  3
   25.8918   -3.3765    0.0000 Na  0  3
    7.8026    1.5057    0.0000 C   0  0
    6.5025    0.7576    0.0000 O   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
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   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
   -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 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
   -5.1969   -1.5004    0.0000 S   0  0
   -6.4964   -0.7513    0.0000 O   0  0
   -5.1964   -3.0004    0.0000 O   0  0
   -6.4955   -2.2511    0.0000 O   0  5
   -2.5981    3.0008    0.0000 S   0  0
   -1.2995    3.7516    0.0000 O   0  0
   -3.8974    3.7504    0.0000 O   0  0
   -2.5988    4.5008    0.0000 O   0  5
    9.0982   -3.7436    0.0000 C   0  0
   10.3985   -2.9956    0.0000 C   0  0
   11.6964   -3.7477    0.0000 C   0  0
   11.6940   -5.2477    0.0000 C   0  0
   12.9942   -5.9974    0.0000 N   0  0
   14.2940   -5.2472    0.0000 N   0  0
   15.5942   -5.9970    0.0000 C   0  0
   15.5919   -7.4970    0.0000 C   0  0
   16.8898   -8.2490    0.0000 C   0  0
   18.1900   -7.5010    0.0000 C   0  0
   19.4879   -8.2530    0.0000 C   0  0
   20.7881   -7.5050    0.0000 C   0  0
   20.7904   -6.0050    0.0000 C   0  0
   19.4925   -5.2530    0.0000 C   0  0
   19.4948   -3.7530    0.0000 N   0  0
   18.1923   -6.0010    0.0000 C   0  0
   16.8944   -5.2490    0.0000 C   0  0
   16.8968   -3.7490    0.0000 O   0  0
   22.0913   -5.2566    0.0000 S   0  0
   23.3896   -6.0078    0.0000 O   0  0
   22.0931   -3.7566    0.0000 O   0  0
   23.3911   -4.5080    0.0000 O   0  5
   19.4856   -9.7539    0.0000 S   0  0
   18.1859  -10.5027    0.0000 O   0  0
   20.7837  -10.5054    0.0000 O   0  0
   19.4840  -11.2539    0.0000 O   0  5
   10.3938   -5.9956    0.0000 C   0  0
   10.3884   -7.4965    0.0000 O   0  0
    9.0871   -8.2426    0.0000 C   0  0
    9.0960   -5.2436    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  2  0
 12  7  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
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 24 25  2  0
 25 15  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 19 31  1  0
 31 32  2  0
 31 33  2  0
 31 34  1  0
  9 35  1  0
 35 36  2  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 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 44  1  0
 50 51  2  0
 51 41  1  0
 51 52  1  0
 47 53  1  0
 53 54  2  0
 53 55  2  0
 53 56  1  0
 45 57  1  0
 57 58  2  0
 57 59  2  0
 57 60  1  0
 38 61  1  0
 61 62  1  0
 62 63  1  0
 61 64  2  0
 64 35  1  0
M  CHG  8   1   1   2   1   3   1   4   1  30  -1  34  -1  56  -1  60  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14517

> <plate>
PLATE 003

> <well>
B11

> <supplier_cmpd_name>
Chicago Sky Blue 6B

> <ctcr_id>
6020

> <supplier_cmpd_id>
.

> <smiles>
[Na+].[Na+].[Na+].[Na+].COc1cc(ccc1\N=N\c2ccc3c(cc(c(N)c3c2O)S(=O)(=O)[O-])S(=O)(=O)[O-])c4ccc(\N=N\c5ccc6c(cc(c(N)c6c5O)S(=O)(=O)[O-])S(=O)(=O)[O-])c(OC)c4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chicago Sky Blue 6B","Direct Blue 1","Chicago Sky Blue","Pontamine sky blue",2610-05-1,2610051,"Chicago Blue 6B","C.I. Direct Blue 1","Pontamine Sky Blue 6BX","Niagara Sky Blue 6B","Pure Blue","Dire
ct Blue FF","Azocard Blue 6B","Direct Blue",T2194,Prestw-425,"Chicago sky blue 6B"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{17460}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14518

> <plate>
PLATE 003

> <well>
C2

> <supplier_cmpd_name>
Paeonol

> <ctcr_id>
4879

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14519

> <plate>
PLATE 003

> <well>
C3

> <supplier_cmpd_name>
Daidzein

> <ctcr_id>
2933

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14520

> <plate>
PLATE 003

> <well>
C4

> <supplier_cmpd_name>
Sennoside A

> <ctcr_id>
5312

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8978   -0.7554    0.0000 C   0  0
   -5.1965   -1.5076    0.0000 N   0  0
   -5.3353   -2.9884    0.0000 C   0  0
   -6.8027   -3.2993    0.0000 C   0  0
   -7.5519   -1.9998    0.0000 C   0  0
   -6.5475   -0.8857    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
    5.0987    2.2491    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
  5  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 11  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14521

> <plate>
PLATE 003

> <well>
C5

> <supplier_cmpd_name>
Triprolidine hydrochloride

> <ctcr_id>
10993

> <supplier_cmpd_id>
.

> <smiles>
Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1.Cl

> <pd_targets>
{NS1,PMP22,LMNA,BLM,NPSR1,GMNN,HRH1}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Short pep
tide receptor (family A GPCR)","Monoamine receptor","Neuropeptide receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Neuropeptide S receptor","Histamine receptors"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","DNA Repair",Disease,"Signal Transduction","Nervous system development",Mitotic,"DNA Double-Strand Break Repair","Infectious disease","Signaling by GPCR","EGR2 an
d SOX10-mediated initiation of Schwann cell myelination","M Phase","Homology Directed Repair","Leishmania infection","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Mitotic Metaphase and
 Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Class A/1 (Rhodopsin-like receptors)","Mitotic Ana
phase","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Amine ligand-binding receptors","N
uclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Initiation of Nuclear Envelope (NE) Refor
mation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"Triprolidine hydrochloride","Triprolidine HCL",Venen,550-70-9,550709,Pro-Actidil,ProActidil,Pro-Entra,ProEntra,"trans-Triprolidine hydrochloride","transTriprolidine hydrochloride",6138-79-0,6138790,
UNII-NG7A104R3J,UNIING7A104R3J,"Triprolidine hydrochloride anhydrous",MLS000028751,NG7A104R3J,Actidilat,CHEBI:8,T1030}

> <pdid>
PD010033

> <targets>
{"H1 receptor"}

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

> <pubchem_cids>
{5702129}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 25  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    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
   -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
    1.6120   -3.9767    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    4.8111   -4.6641    0.0000 N   0  0
    6.3036   -4.8212    0.0000 C   0  0
    7.1851   -3.6075    0.0000 O   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 N   0  0
    6.0312   -7.4042    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
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  2  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14522

> <plate>
PLATE 003

> <well>
C6

> <supplier_cmpd_name>
Nifenazone

> <ctcr_id>
6295

> <supplier_cmpd_id>
.

> <smiles>
CN1N(c2ccccc2)C(=O)C(=C1C)NC(=O)c3cccnc3

> <pd_targets>
{LMNA,POLB,KMT2A,MEN1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle","DNA Repair",Mitotic,"Base Excision Repair","M Phase","Resolution of Abasic Sites (AP sites)","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch r
eplacement pathway","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{RESTW22,nifenazone,2139-47-1,2139471,Niapyrin,Nicazane,Nicodone,Nifenazon,Nicofesone,Nicophesone,Nicophezon,Nicotazone,Nikofezon,Phenicazone,Thylin,Nicopyron,Nicoreumal,Nicoron,Nicozone,Nikodon,Anico
tinoylantipyrine,Nicotinoylaminoantipyrine,N-Antipyrinylnicot,NAntipyrinylnicot,T0980,1503230,Prestw-225,Nifenazone,NIFENAZONE}

> <pdid>
PD001036

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{4487}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 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  2  0  0  0
    2.5987    1.5004    0.0000 C   0  0  2  0  0  0
    2.7389    2.9803    0.0000 C   0  0
    4.2066    3.2901    0.0000 C   0  0
    4.9545    1.9908    0.0000 C   0  0
    6.4461    1.8320    0.0000 O   0  0
    3.9492    0.8775    0.0000 O   0  0
    4.6721    4.7160    0.0000 C   0  0
    3.6700    5.8321    0.0000 C   0  0
    2.2024    5.5224    0.0000 C   0  0
    1.7368    4.0964    0.0000 C   0  0
    4.1329    7.2598    0.0000 O   0  0
    3.1292    8.3745    0.0000 C   0  0
    6.1400    5.0289    0.0000 O   0  0
    6.6035    6.4555    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  3
   -1.2990    0.7500    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
    3.8963   -0.7469    0.0000 O   0  0
    3.8949    0.2531    0.0000 C   0  0
    3.7124   -4.0030    0.0000 O   0  0
    3.1023   -5.3733    0.0000 C   0  0
    1.6105   -5.2165    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    9.1038    1.5009    0.0000 Cl  0  5
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  8  1  6
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
 10 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  1  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 22  1  0
 17 30  1  0
M  CHG  2  17   1  31  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14523

> <plate>
PLATE 003

> <well>
C7

> <supplier_cmpd_name>
Noscapine hydrochloride

> <ctcr_id>
11322

> <supplier_cmpd_id>
.

> <smiles>
c12[C@H]([C@@H]3c4c(C(=O)O3)c(c(cc4)OC)OC)[NH+](CCc2cc2c(c1OC)OCO2)C.[Cl-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Noscapine hydrochloride",912-60-7,912607,UNII-TTN62ITH9I,UNIITTN62ITH9I,TTN62ITH9I,Teletux,Tucotine,Stilco,"Lyobex retard","Difmetus Kapseln","Tussicure P","Germose Noscapine","Opian hydrochloride",
"Vadebex hydrochloride","Coscopin hydrochloride",Ne,T0981}

> <pdid>

> <targets>
{"Opioid alkaloid"}

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

> <pubchem_cids>
{442329}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 19  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 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 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4983    0.7413    0.0000 Cl  0  0
   -2.6061    2.9986    0.0000 C   0  0
   -3.9082    3.7448    0.0000 C   0  0
   -3.9139    5.2448    0.0000 Cl  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 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14524

> <plate>
PLATE 003

> <well>
C8

> <supplier_cmpd_name>
Chloroambucil

> <ctcr_id>
2305

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{}

> <broad_moa>
{"DNA inhibitor"}

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

> <pdid>
PD002434

> <targets>
{}

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

> <pubchem_cids>
{2708}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
    9.4554   -0.0975    0.0000 Cl  0  0
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   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
   -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
    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
  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  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  7  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14525

> <plate>
PLATE 003

> <well>
C9

> <supplier_cmpd_name>
Desipramine hydrochloride

> <ctcr_id>
10995

> <supplier_cmpd_id>
.

> <smiles>
Cl.CNCCCN1c2ccccc2CCc2ccccc12

> <pd_targets>
{SLC6A2,SLC6A4,SLC6A3,SCN1A,SCN2A,SCN3A,HTR3A,HTR7,CHRM3,KCNH2,CHRM1,THPO,CYP2D6,HRH1,HRH2,HTR2A,HTR2C,HTR1A,CYP3A4,CYP1A2,ADRA1A,HTR1B,HTR1D,HTR1F,HTR2B,HTR3B,HTR4,HTR5A,HTR5B,HTR6,CHRM2,ADRA2A,DRD2,
CHRM5,KCNJ6,NFKB1,SIGMAR1,HTT,NET,SLC29A4,ADRA2C,KCNJ5,CHRM4,PMP22,NPSR1,KMT2A,MEN1,AMPC,SLC22A3,CACNA1C,SLC22A1,SLC22A4,SLC22A2,MTOR,SCN5A,ADRB2,ADRB1,SMPD1,ADRA1B,ADRA1D,ADRA2B}

> <pathway_gtopdb>
{Transporter,"Ion channel","Membrane receptor","Unclassified protein",Enzyme,"Other cytosolic protein","Epigenetic regulator","Electrochemical transporter","Voltage-gated ion channel","Ligand-gated io
n channel","Family A G protein-coupled receptor","Cytochrome P450",Reader,Hydrolase,Kinase,"SLC superfamily of solute carriers","Voltage-gated sodium channel","5HT3 receptor","Small molecule receptor 
(family A GPCR)","Potassium channels","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family A GPCR)",Bromodomain,"Voltage-gated calcium channel","P
rotein Kinase","SLC06 neurotransmitter transporter family","Monoamine receptor","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","I
nwardly rectifying potassium channel","SLC28 and SLC29 families of nucleoside transporters","Short peptide receptor (family A GPCR)","SLC22 family of organic cation and anion transporters","Atypical p
rotein kinase group","Serotonin receptor","Acetylcholine receptor","Cytochrome P450 2D6","Histamine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Adrenergic receptor","Dopamine receptor","SLC
29 Facilitative nucleoside transporter family","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,Enzymes,"Other protein targets","SLC superfamily of solute carriers","Ligand-gated ion channels","G protein-coupled receptors","Voltage-gated ion channels","Cyto
chrome P450","Sigma receptors","Kinases (EC 2.7.x.x)","Ceramide turnover","SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","5-Hydroxytryptamine receptors","Acetylcholine recepto
rs (muscarinic)","Potassium channels","CYP2 family: drug metabolising subset","Histamine receptors","CYP3 family","CYP1 family",Adrenoceptors,"Dopamine receptors","SLC28 and SLC29 families of nucleosi
de transporters","Neuropeptide S receptor","SLC22 family of organic cation and anion transporters","Voltage-gated calcium channels",Atypical,"Voltage-gated sodium channels","Sphingomyelin phosphodiest
erase","Monoamine transporter subfamily","Voltage-gated potassium channels","Inwardly rectifying potassium channels","SLC29 family","Organic cation transporters (OCT)","Organic zwitterions/cation tran
sporters (OCTN)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction","Muscle contraction",Hemostasis,Metabolism,"Immune System","Gene expression (Transcription)","Transport of small molecules","Developmental Biology","Tr
ansmission across Chemical Synapses","Disorders of transmembrane transporters","Infectious disease","Signaling by GPCR","Cardiac conduction","Platelet activation","signaling and aggregation","Biologic
al oxidations","Metabolism of lipids","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Nervous system development","Neurotransmitter clea
rance","SLC transporter disorders","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","GPCR ligand binding","Phase 3 - rapid repolarisation","Platelet Aggregation
 (Plug Formation)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","SARS-CoV Infections","Generic Transcription Pathw
ay","Transport of vitamins",nucleosides,"and related molecules","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transport of bile salts and organic acids","metal ions and amine compo
unds","Axon guidance","Sphingolipid metabolism","Serotonin clearance from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Leishmania parasite growth and survival
","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","GABA receptor activat
ion","Interleukin-1 family signaling","Potential therapeutics for SARS","Transcriptional Regulation by MECP2","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane"
,"Organic cation/anion/zwitterion transport","NCAM signaling for neurite out-growth","Transcriptional Regulation by TP53","L1CAM interactions","Glycosphingolipid metabolism","Anti-inflammatory respons
e favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of maresins","GABA B receptor activation","Interleukin-1 signaling","Regulation of MECP2 expressio
n and activity","Organic cation transport","NCAM1 interactions","Regulation of TP53 Activity","Interaction between L1 and Ankyrins","ADORA2B mediated anti-inflammatory cytokines production","Muscarini
c acetylcholine receptors","CYP2E1 reactions","Histamine receptors","Serotonin receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoc
eptors,"Dopamine receptors","Activation of GABAB receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Expression and Degradation","Inhibition  of voltage gated Ca2+ channels via
 Gbeta/gamma subunits","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD2,HRH1,HTR1A,HTR2A,HTR2C,SLC6A2,SLC6A4,SMPD1}

> <broad_moa>
{"tricyclic antidepressant"}

> <synonyms>
{"10,f)azepine hydrochloride","Desipramine hydrochloride",58-28-6,58286,Norpramin,"Desipramine Hcl",Pertofrane,Pertofran,"DMI hydrochloride",Norpolake,Nortimil,"Desmethylimipramine chloride","Desipram
ine monohydrochloride",Demethylim,T0991}

> <pdid>
PD009775

> <targets>
{5-HT,Adrenergic Receptor,Dopamine Transporter,Serotonin Transporter}

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

> <pubchem_cids>
{65327}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 15  0  0  0  0            999 V2000
    7.5973   -0.3766    0.0000 H   0  3
    5.0973   -0.3766    0.0000 Cl  0  5
    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 O   0  0
   -2.5951    3.0031    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
   -1.2948   -3.7517    0.0000 C   0  0
   -3.8926   -3.7566    0.0000 N   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
  8 11  1  0
 11 12  2  0
 12  5  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14526

> <plate>
PLATE 003

> <well>
C10

> <supplier_cmpd_name>
Methoxamine hydrochloride

> <ctcr_id>
315

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].COc1ccc(OC)c(c1)C(O)C(C)N

> <pd_targets>
{BLM,MAPK1,KMT2A,MEN1,ADRA2A,ADRA2B,ADRA2C,ADRA1B,ADRA1A,ADRA1D}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Kinase,Reader,"Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Small molecule receptor (family A GPCR)","CMGC protein kinase group
","Monoamine receptor","CMGC protein kinase MAPK family","Adrenergic receptor","CMGC protein kinase ERK1"}

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

> <pathway_reactome>
{"DNA Repair","Immune System","Signal Transduction","DNA Double-Strand Break Repair","Innate Immune System","Signaling by GPCR","Homology Directed Repair","Toll-like Receptor Cascades","GPCR ligand bi
nding","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination 
(HRR)","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","MAP kinase activation",Adrenoceptors,"Presynaptic phase of homologous
 DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AKOS026749996,"METHOXAMINE HYDROCHLORIDE",61-16-5,61165,"61 16 5","Methoxamine HCl",METHOXAMINEHYDROCHLORIDE,"2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol hydrochloride","2amino1(2,5dimethoxyphenyl)pro
pan1ol hydrochloride","2 amino 1 (2,5 dimethoxyphenyl)propan 1 ol hydrochloride",MLS000069686,"Methoxamini hydrochloridum",2-amino-1-(2,2amino1(2,"2 amino 1 (2",5-dimethoxyphenyl)p,5dimethoxyphenyl)p,
"5 dimethoxyphenyl)p",T0993,Prestw-535,"Methoxamine hydrochloride"}

> <pdid>
PD010058

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{657286,6081}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14527

> <plate>
PLATE 003

> <well>
C11

> <supplier_cmpd_name>
Ketotifen fumarate

> <ctcr_id>
4499

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 18  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 O   0  0
    3.8990   -0.7455    0.0000 P   0  0
    3.8964    0.7545    0.0000 S   0  0
    5.2216    0.0237    0.0000 O   0  0
    5.2178    1.5245    0.0000 C   0  0
    6.5144    2.2787    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
    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
    0.0000   -3.0000    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
  4  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
 14 16  1  0
 16 17  2  0
 17 10  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14528

> <plate>
PLATE 003

> <well>
D2

> <supplier_cmpd_name>
Clorpyrifos

> <ctcr_id>
11323

> <supplier_cmpd_id>
.

> <smiles>
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl

> <pd_targets>
{TDP1,ALDH1A1,ALOX15,TSHR,MAPT,ACE,ALOX12,ATM,FFP,CYP3A4,ACHE,LEF,HSD17B10,MGLL,FAAH,CNR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Kinase,Transferase,"Cytochrome P450",Protease,"Peptide receptor (family A GPCR)","P
rotein Kinase","Cytochrome P450 family 3","Metallo protease","Glycohormone receptor","Atypical protein kinase group","Cytochrome P450 family 3A","Metallo protease MAE clan","Atypical protein kinase PI
KK family","Cytochrome P450 3A4","Metallo protease M34 family","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Cannabinoid receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450",Lipoxygenases,"Glycoprotein hormone receptors",Atypical,"CYP3 family","Phosphatidyl inos
itol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases","Peptidases and proteinases","Endocannabinoid turnover","Acetylcholine turnover","SC: Serine (S) Peptidases","<i>N</i>-Acyleth
anolamine turnover","Cannabinoid receptors","S33: Prolyl aminopeptidase"}

> <pathway_reactome>
{"DNA Repair",Metabolism,Disease,"Neuronal System","Cell Cycle","DNA Double-Strand Break Repair","Biological oxidations","Metabolism of lipids","Infectious disease","Transmission across Chemical Synap
ses","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Nonhomologous End-Joining (NHEJ)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","Branched-chain amino acid c
atabolism","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","p53-Dependent G1/S DNA damage checkp
oint","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor 
activation events","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Biosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production"
,"Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","Stabilization of p53","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Signa
l Transduction","Signaling by GPCR","Phospholipid metabolism","Fatty acid metabolism","GPCR downstream signalling","Glycerophospholipid biosynthesis","Arachidonic acid metabolism","G alpha (i) signall
ing events","Acyl chain remodeling of DAG and TAG","Synthesis of PC"}

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{chlorpyrifos,2921-88-2,2921882,Chlorpyriphos,Dursban,Lorsban,Trichlorpyrphos,Brodan,Chlorpyrifos-ethyl,Chlorpyrifosethyl,Piridane,Coroban,Equity,Lentrek,Pyrinex,Stipend,Lock-On,LockOn,Killmaster,Boni
del,Danusban,Geodinfos,Spannit,Tafaban,"Dowco 179",Durmet,Radar,Terial,Zidil,T0995,Clorpyrifos}

> <pdid>
PD001934

> <targets>
{AChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{2730}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 28  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 P   0  0
    1.2948   -3.7516    0.0000 S   0  0
    2.5903   -4.5339    0.0000 O   0  0
    1.2893   -5.2805    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 S   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 P   0  0
   -6.4773   -3.7652    0.0000 S   0  0
   -9.0758   -3.7796    0.0000 O   0  0
   -9.0685   -5.2795    0.0000 C   0  0
   -6.4581   -2.2520    0.0000 O   0  0
   -5.1558   -2.9963    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  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  2  0
 25 13  1  0
 11 26  1  0
 26 27  2  0
 27  8  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14529

> <plate>
PLATE 003

> <well>
D3

> <supplier_cmpd_name>
Temephos

> <ctcr_id>
2148

> <supplier_cmpd_id>
.

> <smiles>
CO[P](=S)(OC)Oc1ccc(Sc2ccc(O[P](=S)(OC)OC)cc2)cc1

> <pd_targets>
{FFP,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Transferase,"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>
{"cholinesterase inhibitor"}

> <synonyms>
{temephos,Temefos,3383-96-8,3383968,ABATE,Difos,Abathion,Biothion,Difenphos,Bithion,Nimitex,Nimitox,Procida,Swebate,"Nephis 1G","Diphos (pesticide)","Abate 4-E","Abate 4E","Ecopro 1707","American cyan
amid CL-52160","American cyanamid CL52160",Temeguard,"American cyanamid AC 52,160",Experimenta,T0997,330062,Temephos,TEMEFOS}

> <pdid>
PD001933

> <targets>
{}

> <classes>
{insecticide}

> <pubchem_cids>
{5392}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14530

> <plate>
PLATE 003

> <well>
D4

> <supplier_cmpd_name>
Etodolac

> <ctcr_id>
2853

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 29  0  0  0  0            999 V2000
   10.3146   -2.2635    0.0000 Br  0  5
    6.0523   -8.0135    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  3
    6.4897   -5.2632    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 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
    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 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
    6.5141   -6.7763    0.0000 C   0  0
    7.8139   -6.0275    0.0000 C   0  0
    6.5135   -7.7763    0.0000 C   0  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
  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
 17 18  2  0
 18 13  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 12  1  0
 25 20  1  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
M  CHG  2   1  -1   5   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14531

> <plate>
PLATE 003

> <well>
D5

> <supplier_cmpd_name>
Propantheline bromide

> <ctcr_id>
4149

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"acetylcholine receptor antagonist"}

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

> <pdid>
PD009722

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{9279,521275}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 31  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 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 O   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  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
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 11  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
 16 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 15 30  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14532

> <plate>
PLATE 003

> <well>
D6

> <supplier_cmpd_name>
Clevidipine butyrate

> <ctcr_id>
4176

> <supplier_cmpd_id>
.

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

> <pd_targets>
{ABCB11,CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{Transporter,"Ion channel","Primary active transporter","Voltage-gated ion channel","ATP-binding cassette","Voltage-gated calcium channel","ABCB subfamily"}

> <pathway_chembl>
{Transporters,"Ion channels","ATP-binding cassette transporter family","Voltage-gated ion channels","ABCB subfamily","Voltage-gated calcium channels"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Metabolism of lipids","Nervous system development","Metabolism of steroids","Axon guidance","Bile acid and bile salt metabolism","NCAM signaling for neurite out-gr
owth","Synthesis of bile acids and bile salts","NCAM1 interactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Clevidipine,"Clevidipine butyrate",167221-71-8,167221718,"167221 71 8",Cleviprex,Clevelox,rac-Clevidipine,racClevidipine,"rac Clevidipine",(-)-R-Clevidipine,()RClevidipine,"( ) R Clevidipine",166432-
28-6,166432286,"166432 28 6",SR-01000945183,SR01000945183,"SR 01000945183","Clevidipine (USAN:INN)","Cleviprex (TN)","H 324/38","Clevidipine, Cleviprex","Cleviprex (Clevidipine)",T0999,S2080,"Clevidip
ine Butyrate"}

> <pdid>
PD009347

> <targets>
{"Calcium Channel"}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{153994}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14533

> <plate>
PLATE 003

> <well>
D7

> <supplier_cmpd_name>
Prednisone

> <ctcr_id>
4035

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14534

> <plate>
PLATE 003

> <well>
D8

> <supplier_cmpd_name>
Tranylcypromine (2-PCPA) hydrochloride

> <ctcr_id>
10998

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  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_L2600_Neuronal signaling compound library

> <id>
14535

> <plate>
PLATE 003

> <well>
D9

> <supplier_cmpd_name>
Choline chloride

> <ctcr_id>
3425

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 31  0  0  0  0            999 V2000
    2.5679   -3.2546    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    6.9546   -4.2653    0.0000 C   0  0
    4.4707   -5.0263    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   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
   -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
    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
   10.7554    1.3968    0.0000 O   0  0
   10.7554   -0.1032    0.0000 C   0  0
    9.4561   -0.8528    0.0000 O   0  0
   12.0554   -0.8532    0.0000 C   0  0
   13.3554   -0.1032    0.0000 C   0  0
   13.3568    1.3976    0.0000 C   0  0
   12.0582    2.1485    0.0000 O   0  0
   14.6561    2.1472    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
  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
 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  8  1  0
 22 17  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_L2600_Neuronal signaling compound library

> <id>
14536

> <plate>
PLATE 003

> <well>
D10

> <supplier_cmpd_name>
Trimipramine maleate

> <ctcr_id>
1292

> <supplier_cmpd_id>
.

> <smiles>
CC(CN(C)C)CN1c2ccccc2CCc3ccccc13.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEBI:35030,"Trimipramine maleate",521-78-8,521788,"Trimipramine maleate salt","Trimipramine hydrogen maleate","Trimipramine (maleate)","Trimipramine Maleate, BP","Surmontil maleate",UNII-D28E1043W5,
UNIID28E1043W5,UNII-I412286V22,UNIII412286V22,D28E1043W5,Trimeprimine,T1045,1503117,Prestw-806,"TRIMIPRAMINE MALEATE"}

> <pdid>

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{17756745,5282318}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 31  0  0  0  0            999 V2000
    8.8990    4.2667    0.0000 H   0  3
    6.3990    4.2667    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
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    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
   -1.3032   -3.7490    0.0000 C   0  0
   -1.2991    5.2507    0.0000 N   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 N   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -1.3093    9.7517    0.0000 C   0  0
   -0.0128   10.5060    0.0000 O   0  0
   -2.6114   10.4982    0.0000 C   0  0
   -2.7567   11.9783    0.0000 O   0  0
   -4.2255   12.2827    0.0000 C   0  0
   -4.9689   10.9799    0.0000 C   0  0
   -3.9596    9.8703    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  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15 16  1  0
 16 17  1  0
  9 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  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
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14537

> <plate>
PLATE 003

> <well>
D11

> <supplier_cmpd_name>
Prazosin hydrochloride

> <ctcr_id>
179

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4

> <pd_targets>
{SCN1A,SCN2A,SCN3A,GLA,ADRA2A,RORC,GAA,KDM4E,ADRA1D,ADRA1A,ADRA2B,ADRA2C,HTR7,HTR1B,HSD17B10,MAPK1,LEF,HPGD,ADRA1B,CSN2,CACNA1C,ALDH1A1,HIF1A,TP53,CYP3A4,CYP1A2,HTR1D,OPRM1,DRD2,KMT2A,MEN1,NFKB1,CHRM1
,THPO,MAPT,ADORA3,KCNH2,HTR1A,NQO2,SLC22A1,HTR2A,HTR2B,HTR2C,MMP1,LMNA,NFO,GMNN,TGR,PMP22,NS1,ALD,MTOR,SLC22A3,DRD4,MMP9,SLC47A2,SLC22A2,SLC47A1,ABCC4,LMP1}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Transcription factor","Epigenetic regulator","Secreted protein","Other cytosolic protein","Unclassified protein",Transporter,"Other nuclear protein","Voltage
-gated ion channel",Hydrolase,"Family A G protein-coupled receptor","Nuclear receptor",Eraser,Oxidoreductase,Kinase,Protease,"Cytochrome P450",Reader,"Electrochemical transporter","Primary active tran
sporter","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Lysine demethylase","Protein Kinase","Metallo protease","Voltage-gated calcium
 channel","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family A GPCR)",Bromodomain,"Potassium channels","SLC superfamily of solute carriers","ATP-binding cassette","Monoami
ne receptor","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","CMGC protein kinase group","Metallo protease MAE clan","Cytochrome P450 family 3A","Cytochrome P450 family 1A",
"Short peptide receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Voltage-gated potassium channel","SLC22 family of organic cation and anion transporters","Metallo protease MAM clan
","Atypical protein kinase group","SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","Adrenergic receptor","Nuclear hormone receptor subfamily 1 group F member 3","Serotonin
 receptor","CMGC protein kinase MAPK family","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1","Opioid receptor","Dopamine receptor","Acetylcholine receptor","Adenosine recepto
r","Metallo protease M10A subfamily","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Nuclear hormone receptors","3.2.1.- Glycosidases","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Eicosanoid turnove
r","Voltage-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","Peptidases and proteinases","ATP-binding cassette transporter family",Adrenoceptors,"1F. Retinoic acid-related o
rphans","1.14.11.- Histone demethylases","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","Voltage-gated calcium channels","CYP3 family","CYP1 
family","Opioid receptors","Dopamine receptors","Acetylcholine receptors (muscarinic)","Adenosine receptors","Potassium channels","SLC22 family of organic cation and anion transporters","MA: Metallo (
M) Peptidases",Atypical,"SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Organic cati
on transporters (OCT)","M10: Matrix metallopeptidase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)",Disease,"Immune System","Developmental Biology","Cellular responses to external stimuli","Cell Cycle",Hemostasis,"Neuronal System","
Muscle contraction","Transport of small molecules","Metabolism of lipids","Signaling by GPCR","RNA Polymerase II Transcription","Diseases of metabolism","Infectious disease","Metabolism of amino acids
 and derivatives","Innate Immune System","Nervous system development","Biological oxidations","Cellular responses to stress","Cell Cycle Checkpoints","Cytokine Signaling in Immune system","Platelet ac
tivation","signaling and aggregation","Transmission across Chemical Synapses","Cardiac conduction","SLC-mediated transmembrane transport",Mitotic,"Sphingolipid metabolism","GPCR ligand binding","Gener
ic Transcription Pathway","Diseases of carbohydrate metabolism","Leishmania infection","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Bi
osynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Phase I - Functionalization of compounds","Cellular response to hypoxia","G1/S DNA Damage Checkpoints","GPCR downstream signal
ling","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Neurotransmitter receptors and postsynaptic signal transmission","Phase 3 - rapid repolarisation","Transport of bile salts an
d organic acids","metal ions and amine compounds","M Phase","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Response to elevated platelet cytos
olic Ca2+","Glycosphingolipid metabolism","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Glycogen storage diseases","Leishmania parasite growth and survival","Toll Like 
Receptor 5 (TLR5) Cascade","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","NCAM signaling for neurite out-growth","Ethanol oxidation","Oxygen-dependent proline hydroxylatio
n of Hypoxia-inducible Factor Alpha","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","Interleukin-1 family signaling","Activat
ion of NMDA receptors and postsynaptic events","Organic cation/anion/zwitterion transport","Interleukin-4 and Interleukin-13 signaling","Mitotic Metaphase and Anaphase","G1/S Transition","Transcriptio
nal Regulation by TP53","EPH-Ephrin signaling","Platelet degranulation","Amine ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","
Anti-inflammatory response favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","NCAM1 interactions","p53-Dependent G1 DNA Damage 
Response","Biosynthesis of maresins",Xenobiotics,"Opioid Signalling","Interleukin-1 signaling","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptors","Organic cation transport
","Mitotic Anaphase","Activation of the pre-replicative complex","Regulation of TP53 Activity","EPH-ephrin mediated repulsion of cells",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines prod
uction","Serotonin receptors","MAP kinase activation","Stabilization of p53","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","G-protein activatio
n","Dopamine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","Nuclear Envelope (NE) Reas
sembly","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Re
formation","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,KCNH2,KCNH6,KCNH7}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Prazosin clorhidrato",CHEBI:8365,"Prazosin HCI",AKOS026750015,FT-0630458,FT0630458,FT-0674002,FT0674002,"1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furoyl)piperazine HCl","1(4Amino6,7dimethoxy2qu
inazolinyl)4(2furoyl)piperazine HCl","Prazosin hydrochloride",19237-84-4,19237844,"Prazosin HCl",Minipress,Vasoflex,Fura,1500495,Prestw-947,"PRAZOSIN HYDROCHLORIDE"}

> <pdid>
PD010017

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{657274,68546}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14538

> <plate>
PLATE 003

> <well>
E2

> <supplier_cmpd_name>
Isoprenaline hydrochloride

> <ctcr_id>
33

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 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 N   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
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2188   11.9983    0.0000 C   0  0
   -3.9211   12.7522    0.0000 C   0  0
   -3.9242   14.2522    0.0000 C   0  0
   -2.6202   12.0053    0.0000 C   0  0
   -1.2990    0.7500    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
  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  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14539

> <plate>
PLATE 003

> <well>
E3

> <supplier_cmpd_name>
Capsaicin

> <ctcr_id>
1724

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(CNC(=O)CCCC\C=C/C(C)C)ccc1O

> <pd_targets>
{TRPV1,HSD17B10,ALDH1A1,KCNA1,TRPV2,TRPV4,LMNA,YARS1,MAPT,PTGS1,MAPK1,CYP3A4,ALOX15,MT-ND1,KCNA7,KCNA2,RORC,ALOX5,KMT2A,MEN1,TRPM8,CYP1A2,KCNC1,CFTR,TP53,CYP2D6,CYP2C19,CYP2C9,LEF,CASP1,KDM4E,GAA}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Epigenetic regulator","Voltage-gated ion channel",Oxidoreductase,Ligase,Kinase,"Cytochrome P450","Nuclea
r receptor",Reader,"Other ion channel","Transient receptor potential channel","Potassium channels","Protein Kinase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytoc
hrome P450 family 1","Chloride channel","Voltage-gated potassium channel","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family
 1A","Cystic fibrosis transmembrane conductance regulator","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","CMGC p
rotein kinase ERK1",Protease,Eraser,Hydrolase,"Cytochrome P450 family 2","Cysteine protease","Metallo protease","Lysine demethylase","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cysteine p
rotease CA clan","Metallo protease MAE clan","Cysteine protease CD clan","Jumonji domain-containing","Cytochrome P450 2D6","Cytochrome P450 2C19","Cysteine protease C1A family","Cytochrome P450 2C9","
Metallo protease M34 family","Cysteine protease C14 family"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","Other ion channels","Transient Receptor Poten
tial channels","Potassium channels",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP1 family","Chloride channels","Vo
ltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)",CFTR,"ERK subfamily","Peptidases and proteinases","Chromatin modifying enzymes","3.2.1.- Glycosidases","CYP2 family: d
rug metabolising subset","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C14: Caspase"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Neuronal System","Cell Cycle","Metabolism of proteins","Immune System","Gene expression (Transcription)",Autophagy,"Ion channel transport","Metabolism of am
ino acids and derivatives","Biological oxidations","Potassium Channels",Mitotic,Translation,"Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","The citric acid (TCA)
 cycle and respiratory electron transport","RNA Polymerase II Transcription",Macroautophagy,"Stimuli-sensing channels","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds"
,"Voltage gated Potassium channels","M Phase","tRNA Aminoacylation","Neurotransmitter receptors and postsynaptic signal transmission","Fatty acid metabolism","Toll-like Receptor Cascades","Biosynthesi
s of specialized proresolving mediators (SPMs)","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Generic Transcription Pathway",
"Selective autophagy","TRP channels","Ethanol oxidation","Mitotic Metaphase and Anaphase","Cytosolic tRNA aminoacylation","Activation of NMDA receptors and postsynaptic events","Arachidonic acid metab
olism","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type",
Aggrephagy,"Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","B
iosynthesis of DPAn-3 SPMs","Complex I biogenesis","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived 13-series resolvins","Aromatic amines can be N-hydroxylat
ed or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated",Disease,"Cell Cycle Ch
eckpoints","Infectious disease","Diseases of metabolism","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","p53-Dependent G1/S DNA damage che
ckpoint","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Glycogen storage diseases","p53-Dependent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Gen
es","Glycogen storage disease type II (GAA)","Stabilization of p53","CYP2E1 reactions","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin ligase COP
1"}

> <broad_targets>
{CFTR,TRPV1}

> <broad_moa>
{"TRPV agonist"}

> <synonyms>
{Zucapsaicin,25775-90-0,25775900,Civamide,cis-Capsaicin,cisCapsaicin,(Z)-Capsaicin,(Z)Capsaicin,(Z)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide,(Z)N(4Hydroxy3methoxybenzyl)8methylnon6enamide,U
NII-15OX67P384,UNII15OX67P384,(Z)-N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methylnon-6-enamide,(Z)N((4hydroxy3methoxyphenyl)methyl)8methylnon6enamide,15OX67P384,"BRN 4261852",Civanex,(6Z)-N-((4-hyd,(6Z
)N((4hyd,T1109,T1062,SAM001246970,Capsaicin,CPD000449294}

> <pdid>
PD001884

> <targets>
{HSV,TRP Channel}

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

> <pubchem_cids>
{1548942}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 20  0  0  0  0            999 V2000
   12.9003   -0.3743    0.0000 Cl  0  0
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    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 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
   -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
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    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  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  2  0
 19 12  1  0
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14540

> <plate>
PLATE 003

> <well>
E4

> <supplier_cmpd_name>
Metoclopramide hydrochloride

> <ctcr_id>
6171

> <supplier_cmpd_id>
.

> <smiles>
Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC

> <pd_targets>
{CYP2D6,AMPC,CYP1A2,DRD2,RAB9A,HTR4,HTR3A,HTR3B,HTR2A,ADRA1A,ADRA1B,ADRA1D,DRD3,HTR2B,HTR2C,HTR3C,HTR3D,HTR3E,LMNA,ADRA2C,CHRM1,HTR6,ESR2,HTR1A,HTR1B,HTR1D,HTR1F,ADRA2A,ADRA2B,ALB,MPO,ALDH1A1,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrom
e P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Dopamine receptor","Ion channel","Other nuclear protein","Transcription factor","Secrete
d protein",Transporter,"Ligand-gated ion channel","Nuclear receptor",Oxidoreductase,"Electrochemical transporter","5HT3 receptor","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carr
iers","Nuclear hormone receptor subfamily 3 group A","SLC22 family of organic cation and anion transporters","Serotonin receptor","Adrenergic receptor","Acetylcholine receptor","Nuclear hormone recept
or subfamily 3 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","Dopamine receptors","Ion channels",Transporters,"Ligand-gated ion channels","N
uclear hormone receptors","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic
)","Steroid hormone receptors","SLC22 family of organic cation and anion transporters","3A. Estrogen receptors","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Phase I - Functionalization of compounds","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Class A/1
 (Rhodopsin-like receptors)",Xenobiotics,"Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Dopamine receptors",Disease,"Cell Cycle
","Neuronal System","Immune System","Transport of small molecules","Signaling by Rho GTPases","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Intracellular signaling by second me
ssengers","Metabolism of lipids","Innate Immune System","SLC-mediated transmembrane transport","Rho GTPase cycle","Leishmania infection","M Phase","Neurotransmitter receptors and postsynaptic signal t
ransmission","PIP3 activates AKT signaling","Metabolism of steroids","ROS and RNS production in phagocytes","Transport of bile salts and organic acids","metal ions and amine compounds","RHOBTB GTPase 
Cycle","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Negative regulation of the PI3K/AKT network","Bile acid and bile salt metabolism","Events associated with phagocytoly
tic activity of PMN cells","Ethanol oxidation","Organic cation/anion/zwitterion transport","RHOBTB3 ATPase cycle","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase
",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Recycling of bile acids and salts","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Nucle
ar Envelope (NE) Reassembly",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM1,DRD2,HTR3A,HTR3B,HTR4}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{"Metoclopramide Base","2-Methoxy-4-amino-5-chloro-N,N-dimethylaminoethyl)benzamide","2Methoxy4amino5chloroN,Ndimethylaminoethyl)benzamide",AKOS015890642,A823256,4-amino-5-chloro-N-(2-diethylaminoethy
l)-2-methoxy-benzamide,4amino5chloroN(2diethylaminoethyl)2methoxybenzamide,"Metoclopramide hydrochloride",7232-21-5,7232215,Maxolon,"METOCLOPRAMIDE HCL",Meto,S4289,SAM002554911,1500410,Prestw-209,"Met
oclopraMide HCl",CPD000058471,"METOCLOPRAMIDE HYDROCHLORIDE","Metoclopramide monohydrochloride"}

> <pdid>
PD001072

> <targets>
{"Dopamine Receptor"}

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

> <pubchem_cids>
{657384,23659}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 28  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
   11.5927    1.1197    0.0000 O   0  0
   10.2924    0.3719    0.0000 C   0  0
    8.9941    1.1250    0.0000 C   0  0
    7.6924    0.3781    0.0000 C   0  0
    6.3942    1.1312    0.0000 N   0  0
    5.0920    0.3865    0.0000 C   0  0
    3.7961    1.1419    0.0000 C   0  0
    3.8023    2.6419    0.0000 C   0  0
    5.1044    3.3865    0.0000 C   0  0
    6.4003    2.6312    0.0000 C   0  0
   10.2902   -1.1289    0.0000 C   0  0
   11.5882   -1.8808    0.0000 C   0  0
   11.5861   -3.3808    0.0000 C   0  0
   10.2859   -4.1289    0.0000 C   0  0
    8.9880   -3.3771    0.0000 C   0  0
    8.9901   -1.8771    0.0000 C   0  0
   10.2952    1.8727    0.0000 C   0  0
   11.5957    2.6202    0.0000 C   0  0
   11.5985    4.1202    0.0000 C   0  0
   10.3009    4.8727    0.0000 C   0  0
    9.0004    4.1251    0.0000 C   0  0
    8.9976    2.6251    0.0000 C   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
  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 10  1  0
  7 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
  7 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_L2600_Neuronal signaling compound library

> <id>
14541

> <plate>
PLATE 003

> <well>
E5

> <supplier_cmpd_name>
Loxeen

> <ctcr_id>
2861

> <supplier_cmpd_id>
.

> <smiles>
C[S](O)(=O)=O.OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3

> <pd_targets>
{CYP2D6,LMNA,MAPK1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450",Kinase,"Cytochrome P450 family 2","Protein Kinase","Cytochrome P450 family 2D","CMGC protein kinase group","Cytochrome P450 2D6","CMGC protein kinase 
MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfami
ly"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Immune System","Biological oxidations",Mitotic,"Innate Immune System","Phase I - Functionalization of compounds","M Phase","Toll-like Receptor Cascades","Cytochrome P450 - ar
ranged by substrate type","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade",Xenobiotics,"Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","CYP2E1 reactions","Nuclear
 Envelope (NE) Reassembly","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"muscle relaxant"}

> <synonyms>
{"Pridinol methanesulfonate",6856-31-1,6856311,"Pridinol methanesulfonate salt","Pridinol mesilate",UNII-AQ4K0AJT6G,UNIIAQ4K0AJT6G,Prestwick_138,Prestwick138,Prestwick-138,"Prestwick 138","Pridinol (m
esylate)",AQ4K0AJT6G,"1,1-diphenyl-3-piperidin-1-ylpropan-1-ol;methanesulfonic acid","1,1diphenyl3piperidin1ylpropan1ol;methanesulfonic acid",MLS0,T1072,1503077,Prestw-799,Loxeen,"PRIDINOL METHANESULF
ONATE"}

> <pdid>
PD013310

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{165542}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 41 41  0  0  0  0            999 V2000
   13.9479   -7.6018    0.0000 H   0  3
   11.4479   -7.6018    0.0000 Cl  0  5
    8.9477  -16.7029    0.0000 C   0  0
    8.4765  -15.2788    0.0000 C   0  0
    7.0070  -14.9737    0.0000 C   0  0
    6.5356  -13.5488    0.0000 C   0  0
    5.0662  -13.2437    0.0000 N   0  0
    4.0652  -14.3620    0.0000 C   0  0
    2.5961  -14.0552    0.0000 C   0  0
    1.5951  -15.1735    0.0000 C   0  0
    0.1268  -14.8669    0.0000 C   0  0
    4.5948  -11.8188    0.0000 C   0  0
    3.1253  -11.5137    0.0000 C   0  0
    2.6539  -10.0888    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
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -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 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7131    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
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -3.8964   -0.7545    0.0000 C   0  0
   -5.1996    1.4928    0.0000 O   0  0
   -5.1966   -0.0070    0.0000 O   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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 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 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 36 39  2  0
 34 40  1  0
 40 41  2  0
 41 24  1  0
 41 31  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14542

> <plate>
PLATE 003

> <well>
E6

> <supplier_cmpd_name>
Dronedarone hydrochloride

> <ctcr_id>
2252

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c2c(CCCC)oc3ccc(N[S](C)(=O)=O)cc23

> <pd_targets>
{REP,KCNH2,ABCB11,KCNA5,CACNA1C,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,KCNK2,SCN5A,KCNJ3,KCNQ1,KCNJ12,KCNJ14,KCNJ2,KCNJ4,SLC8A1,KCND3,THRA,
HCN4,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Membrane receptor","Auxiliary transport protein","Transcription factor",Transferase,"Voltage-gated ion channel","Primary active transporter","Family A G protein-coup
led receptor","Calcium channel auxiliary subunit beta family","Electrochemical transporter","Nuclear receptor","Potassium channels","ATP-binding cassette","Voltage-gated calcium channel","Small molecu
le receptor (family A GPCR)","Voltage-gated sodium channel","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","Cyclic nucleotide-regulated channel","Voltage-gated potassium c
hannel","ABCB subfamily","Monoamine receptor","Two-pore domain potassium channel","Inwardly rectifying potassium channel","SLC08 family of sodium/calcium exchangers","Nuclear hormone receptor subfamil
y 1 group A","Adrenergic receptor","Nuclear hormone receptor subfamily 1 group A member 1"}

> <pathway_chembl>
{"Other protein targets","Ion channels",Transporters,Receptors,"Anti-infective targets","Voltage-gated ion channels","ATP-binding cassette transporter family","G protein-coupled receptors","SLC superf
amily of solute carriers","Nuclear hormone receptors","Viral protein targets","Potassium channels","ABCB subfamily","Voltage-gated calcium channels",Adrenoceptors,"Voltage-gated sodium channels","SLC8
 family of sodium/calcium exchangers","1A. Thyroid hormone receptors","Cyclic nucleotide-regulated channels","Coronavirus (CoV) proteins","Voltage-gated potassium channels","Two P domain potassium cha
nnels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{Disease,"Muscle contraction",Metabolism,"Neuronal System","Developmental Biology","Signal Transduction",Hemostasis,"Metabolism of proteins","Infectious disease","Cardiac conduction","Metabolism of li
pids","Potassium Channels","Nervous system development","Signaling by GPCR","Transmission across Chemical Synapses","Platelet homeostasis","Post-translational protein modification","SARS-CoV Infection
s","Phase 3 - rapid repolarisation","Metabolism of steroids","Voltage gated Potassium channels","Axon guidance","GPCR ligand binding","Leishmania infection","Tandem pore domain potassium channels","Ne
urotransmitter receptors and postsynaptic signal transmission","Phase 2 - plateau phase","Platelet calcium homeostasis","Phase 1 - inactivation of fast Na+ channels",SUMOylation,"HCN channels","SARS-C
oV-2 Infection","Bile acid and bile salt metabolism","NCAM signaling for neurite out-growth","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","TWIK related potassium ch
annel (TREK)","L1CAM interactions","GABA receptor activation","Reduction of cytosolic Ca++ levels","SUMO E3 ligases SUMOylate target proteins","SARS-CoV-2 Genome Replication and Transcription","Synthe
sis of bile acids and bile salts","NCAM1 interactions","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","GABA
 B receptor activation","SUMOylation of intracellular receptors","Replication of the SARS-CoV-2 genome","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"ADORA2B me
diated anti-inflammatory cytokines production","Activation of GABAB receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,KCNA5,KCNH2,KCNK2,SCN1A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{SCHEMBL22527644,AKOS015896704,A807785,"Dronedarone hydrochloride",141625-93-6,141625936,"141625 93 6","Dronedarone HCl","Dronedarone (Hydrochloride)",UNII-FA36DV299Q,UNIIFA36DV299Q,"UNII FA36DV299Q",
"Dronedarone HCl (Multaq)",FA36DV299Q,T1073,T7056,S2114,Dronedarone}

> <pdid>
PD009359

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46863909,219025}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 35  0  0  0  0            999 V2000
   -0.0296    7.4961    0.0000 C   0  0
   -0.0240    5.9961    0.0000 C   0  0
    1.2780    5.2497    0.0000 N   0  0
    2.5768    6.0019    0.0000 C   0  0
    3.8773    5.2545    0.0000 C   0  0
    1.2837    3.7489    0.0000 C   0  0
    2.5857    3.0025    0.0000 C   0  0
    2.5914    1.5017    0.0000 O   0  0
    3.8934    0.7553    0.0000 C   0  0
    5.1899    1.5098    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2003   -1.4933    0.0000 C   0  0
    6.4990   -0.7411    0.0000 C   0  0
    7.8525   -1.3575    0.0000 C   0  0
    8.8524   -0.2394    0.0000 C   0  0
    8.0980    1.0571    0.0000 C   0  0
    6.6318    0.7402    0.0000 O   0  0
    2.6003   -1.4978    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
   12.6524    3.7484    0.0000 O   0  0
   12.6524    2.2484    0.0000 C   0  0
   11.3531    1.4989    0.0000 O   0  0
   13.9524    1.4984    0.0000 C   0  0
   13.9524   -0.0016    0.0000 O   0  0
   15.2516    2.2480    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  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
 17 13  1  0
 11 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 28  2  0
 28 19  1  0
 28 23  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14543

> <plate>
PLATE 003

> <well>
E7

> <supplier_cmpd_name>
Nafronyl oxalate

> <ctcr_id>
1729

> <supplier_cmpd_id>
.

> <smiles>
CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23.OC(=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW37,Dubimax,Dusodril,Gevatran,Praxilene,Iridus,"Nafronyl oxalate (USAN)","LS 121",EU-1806,EU1806,UNII-5ADB8D9388,UNII5ADB8D9388,5ADB8D9388,"Nafronyl acid oxalate","Naphtidrofuryl oxalate",LS-121,
LS121,"EINECS 221-703-0","EINECS 2217030","NSC 225233",MCULE-2856913118,MCULE2856913118,"Nafronyl oxalate",3200-06,320006,T1081,1503419,Prestw-377,"NAFRONYL OXALATE"}

> <pdid>

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{18542,312915}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 29  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 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8999   -0.7576    0.0000 N   0  0
    5.1972   -1.5121    0.0000 O   0  0
    6.4998   -0.7667    0.0000 C   0  0
    7.7972   -1.5212    0.0000 C   0  0
    9.0991   -0.7761    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
   12.8998   -0.7568    0.0000 O   0  0
   12.8998   -2.2568    0.0000 C   0  0
   11.6005   -3.0064    0.0000 O   0  0
   14.1998   -3.0068    0.0000 C   0  0
   15.4998   -2.2568    0.0000 C   0  0
   15.5012   -0.7560    0.0000 C   0  0
   14.2026   -0.0051    0.0000 O   0  0
   16.8005   -0.0064    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
 10 11  1  0
 11 12  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  1  0
 19 21  1  0
 19 22  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_L2600_Neuronal signaling compound library

> <id>
14544

> <plate>
PLATE 003

> <well>
E8

> <supplier_cmpd_name>
Fluvoxamine maleate

> <ctcr_id>
2189

> <supplier_cmpd_id>
.

> <smiles>
COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FLUVOXAMINE MALEATE",Luvox,61718-82-9,61718829,"61718 82 9",Fevarin,"Luvox CR","Fluvoxamine (maleate)",DU23000,UNII-5LGN83G74V,UNII5LGN83G74V,"UNII 5LGN83G74V",5LGN83G74V,C19H25F3N2O6,54739-20-7,547
39207,"54739 20 7",DU-23000,"DU 23000",54739-18-3,54739183,T1077,S1336,1505604,Prestw-995,"Fluvoxamine maleate"}

> <pdid>

> <targets>
{5-HT Receptor,Serotonin Transporter}

> <classes>
{Neuronal Signaling,antiobsessional agent}

> <pubchem_cids>
{9560989}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  0  0  0  0            999 V2000
    8.8915   -4.9368    0.0000 C   0  0
    7.7740   -3.9362    0.0000 C   0  0
    6.3476   -4.4031    0.0000 O   0  0
    5.2295   -3.4020    0.0000 C   0  0
    5.5377   -1.9340    0.0000 O   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 N   0  0
    1.3786   -3.8595    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 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14545

> <plate>
PLATE 003

> <well>
E9

> <supplier_cmpd_name>
Etomidate

> <ctcr_id>
3429

> <supplier_cmpd_id>
.

> <smiles>
CCOC(=O)c1cncn1C(C)c2ccccc2

> <pd_targets>
{GABRA1,GABRB2,GABRG2,ABCB11,CYP11B1,CHRNA1,CHRNB1,CHRND,CHRNG,CYP11B2,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB3,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,ADRA2B,LEF,CYP1A2,RORC,CYP3A4,CYP2C19,FFP,
LMNA,CYP2C9,AMPC}

> <pathway_gtopdb>
{"Ion channel",Transporter,Enzyme,"Membrane receptor","Transcription factor","Other nuclear protein","Ligand-gated ion channel","Primary active transporter","Cytochrome P450","Family A G protein-coupl
ed receptor",Protease,"Nuclear receptor",Transferase,Hydrolase,"GABA-A receptor","ATP-binding cassette","Cytochrome P450 family 11","Nicotinic acetylcholine receptor","Small molecule receptor (family 
A GPCR)","Metallo protease","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2","ABCB subfamily","Cytochrome P450 family 11B","Nicot
inic acetylcholine receptor alpha subunit","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cyto
chrome P450 family 2C","Cytochrome P450 11B1","Cytochrome P450 11B2","Adrenergic receptor","Metallo protease M34 family","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","
Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2C9"}

> <pathway_chembl>
{Transporters,Enzymes,"Ion channels",Receptors,"ATP-binding cassette transporter family","Cytochrome P450","Ligand-gated ion channels","G protein-coupled receptors","Nuclear hormone receptors","ABCB s
ubfamily",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","GABA<sub>A</sub> receptors",Adrenoceptors,"CYP1 family","1F. Retinoic acid-related orphans","CYP3 family","CYP2 family: drug metabolising subset
"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Signal Transduction",Disease,"Gene expression (Transcription)","Cell Cycle","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Signa
ling by GPCR","Infectious disease","RNA Polymerase II Transcription",Mitotic,"Metabolism of steroids","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal tra
nsmission","GPCR ligand binding","Uptake and actions of bacterial toxins","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Bile acid and bile salt
 metabolism","Cytochrome P450 - arranged by substrate type","GABA receptor activation","Class A/1 (Rhodopsin-like receptors)","Uptake and function of anthrax toxins","Transcriptional regulation by RUN
X3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Synthesis of bile acids and bile salts","Endogenous sterols","Amine ligand-binding receptors",Xenobiotics,"RUNX3 Regulates Immu
ne Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Aromatic amines can be N-hydroxylate
d or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA2B,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <broad_moa>
{"GABA receptor modulator"}

> <synonyms>
{Etomidate,33125-97-2,33125972,Amidate,Ethnor,"Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate","Ethyl 1(1phenylethyl)1Himidazole5carboxylate",Absele,15301-65-2,15301652,C14H16N2O2,Radenarcon,"1H-I
midazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)-","1HImidazole5carboxylic acid, 1(1phenylethyl), ethyl ester, (R)","Amidate (pharmaceutical)",MLS000034952,S,T1089,S1329,SAM002548930,1
505599,CPD000010931,ETOMIDATE}

> <pdid>
PD000355

> <targets>
{"GABA Receptor"}

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

> <pubchem_cids>
{36339}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    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
    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 S   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
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    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  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  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 11  1  0
 25 19  1  0
  7 26  1  0
 26 27  1  0
 27  4  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14546

> <plate>
PLATE 003

> <well>
E10

> <supplier_cmpd_name>
Perphenazine

> <ctcr_id>
2071

> <supplier_cmpd_id>
.

> <smiles>
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1

> <pd_targets>
{TSHR,MAPT,FFP,CHRM1,THPO,CYP3A4,AOX1,UBE2N,ADRA2A,DRD2,PDR5,SIGMAR1,HTR1A,HTR2A,ADRA2C,CHRM2,HTR6,ABCB11,HTR7,TP53,NPSR1,CYP2D6,GMNN,RORC,CYP1A2,RAD52,CYP2J2,LMNA,HRH1,HTR2C,ADRA1A,NFKB1,CYP2C19,ALB,
KMT2A,MEN1,CYP2C9,MAPK1,LEF,CHRM3,PMP22,NFO,RECQL,DRD3,ADRA2B,MTOR,KCNH2,CALM1}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Unclassified protein",Transporter,"Transcription factor","Other nuclear protein","Secreted protein","Epigenetic regulator","Ion channel","Family 
A G protein-coupled receptor",Transferase,"Cytochrome P450",Oxidoreductase,Aminoacyltransferase,"Primary active transporter","Nuclear receptor",Reader,Kinase,Protease,Hydrolase,"Voltage-gated ion chan
nel","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","ATP-binding cassette","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","C
ytochrome P450 family 1",Bromodomain,"Protein Kinase","Metallo protease","Potassium channels","Glycohormone receptor","Monoamine receptor","Cytochrome P450 family 3A","ABCB subfamily","Short peptide r
eceptor (family A GPCR)","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 family 2C","CMGC protein kinase group","Metallo proteas
e MAE clan","Atypical protein kinase group","Voltage-gated potassium channel","Acetylcholine receptor","Cytochrome P450 3A4","Dopamine receptor","Adrenergic receptor","Serotonin receptor","Neuropeptid
e receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Histamine receptor","Cytochrome P450 2C19","Cytochrome P450 2C9","CMGC protein kinase M
APK family","Metallo protease M34 family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Ion channels","G protein-coupled receptors","Cytochrome P450","Sigma receptors","ATP-binding cassette transporter family","Nuclear hormone rece
ptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP3 family","Dopamine receptors",Adrenoceptors,"5-Hydroxytryptamine
 receptors","ABCB subfamily","Neuropeptide S receptor","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","CYP1 family","Histamine receptors","CMGC: Containing CDK",MAPK,GSK3,
"CLK families",Atypical,"Potassium channels","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Voltage-gated potassium channels","ERK s
ubfamily","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction",Hemostasis,Metabolism,"Immune System","Cell Cycle","Gene expression (Transcription)","DNA Repair","Developmental Biology","Muscle contraction","Infecti
ous disease","Transmission across Chemical Synapses","Signaling by GPCR","Platelet activation","signaling and aggregation","Metabolism of lipids","Metabolism of vitamins and cofactors","Innate Immune 
System","Cell Cycle Checkpoints","Biological oxidations",Mitotic,"RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","Nervous system development","
Cardiac conduction","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized 
proresolving mediators (SPMs)","Metabolism of water-soluble vitamins and cofactors","Toll-like Receptor Cascades","SARS-CoV Infections","Metabolism of steroids","G1/S DNA Damage Checkpoints","Phase I 
- Functionalization of compounds","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Homology Directed Repair","M Phase","Signaling by Interleukins","Uptake and actions of bacteri
al toxins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase 3 - rapid repolarisation","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic ev
ents","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Vitamins B6 activation to pyridoxal phosphate","Toll Like Receptor 4 (TLR4) Cascade","Potential therapeutics for SARS",
"Bile acid and bile salt metabolism","p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","G1/S Transition","Transcriptional regulation by RUNX3","HDR through Homo
logous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of anthrax tox
ins","Transcriptional Regulation by TP53","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Amine ligand-binding receptors","Biosynthesis of 
maresins","MyD88-independent TLR4 cascade","Synthesis of bile acids and bile salts","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Activation of the pre-replicative complex","RUNX3 Regulates Immu
ne Response and Cell Migration","HDR through Single Strand Annealing (SSA)","Fatty acids","Mitotic Anaphase","Interleukin-1 signaling","Recycling of bile acids and salts","MyD88 cascade initiated on p
lasma membrane","Regulation of TP53 Activity","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Biosynthesis of 
maresin-like SPMs","TRIF(TICAM1)-mediated TLR4 signaling",Adrenoceptors,"Dopamine receptors","Serotonin receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Stabilization
 of p53","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Histamine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","MA
P kinase activation","Regulation of TP53 Expression and Degradation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","IKK complex recruitment mediated by RIP1","Auto
degradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Ras activation u
pon Ca2+ influx through NMDA receptor","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CALM1,DRD1,DRD2,HRH1,HTR2A,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{58-39-9,58399,Trilafon,Perphenazin,Etaperazine,Perfenazine,Ethaperazine,Etaperazin,Fentazin,Chlorpiprazine,Perphenan,Thilatazin,Tranquisan,Decentan,Chlorperphenazine,Emesinal,Perfenazina,Trifaron,Tri
lifan,Triphenot,F-mon,Fmon,Perphenazinum,T1090,SAM002264637,1503934,Prestw-125,Perphenazine,CPD000058180,PERPHENAZINE}

> <pdid>
PD000799

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{4748}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 23  0  0  1  0            999 V2000
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.6933   -6.3162    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
    2.4133   -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 C   0  0
   -3.8990    0.7455    0.0000 C   0  0  1  0  0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 O   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -4.0317   -0.7359    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
  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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 14  1  0
 12 20  1  0
 20 21  2  0
 21  6  1  0
 21  9  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14547

> <plate>
PLATE 003

> <well>
E11

> <supplier_cmpd_name>
Zolmitriptan

> <ctcr_id>
3086

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12

> <pd_targets>
{HTR1E,HTR1F,HTR1A,HTR1D,HTR1B,ADRA2A,ADRA2B,ADRA2C,DRD2,HTR7,HTR2A,HTR2B,KMT2A}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)",Bromodomain,"Monoamine receptor","Serotonin receptor","Adrenergic rec
eptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","5-Hydroxytryptamine receptors","Dopamine receptors","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Signaling by GPCR","Infectious disease","RNA Polymerase II Transcription","GPCR ligand binding","Leishmania infection","Generic Transc
ription Pathway","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Amine ligand-binding receptors","Anti-inflammatory response fav
ouring Leishmania parasite infection","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines produc
tion","Dopamine receptors"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{zolmitriptan,139264-17-8,139264178,Zomig,Zomigoro,Zomigon,Flezol,311C90,Zomig-ZMT,ZomigZMT,C16H21N3O2,UNII-2FS66TH3YW,UNII2FS66TH3YW,(S)-4-(3-(2-Dimethylamino-ethyl)-1H-indol-5-ylmethyl)-oxazolidin-2
-one,(S)4(3(2Dimethylaminoethyl)1Hindol5ylmethyl)oxazolidin2one,"Zolmitriptan (Zomig)",(S)-4-((3-(2-(dimethylamino)ethyl)-1H-indol-5-yl),(S)4((3(2(dimethylamino)ethyl)1Hindol5yl),T1092,S1649,SAM001246
841,1505281,Zolmitriptan,Zolmitriptan,CPD000449310,ZOLMITRIPTAN}

> <pdid>
PD000525

> <targets>
{Others}

> <classes>
{"Neuronal Signaling",antimigraine,"5HT[1B/1D] agonist"}

> <pubchem_cids>
{60857}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 36 39  0  0  0  0            999 V2000
    2.5800    0.0305    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
   -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
   -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 F   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -6.4964   -0.7598    0.0000 C   0  0
   -7.7931   -1.5140    0.0000 C   0  0
   -7.7884   -3.0140    0.0000 C   0  0
   -6.4871   -3.7599    0.0000 C   0  0
   -6.4824   -5.2599    0.0000 F   0  0
   -5.1904   -3.0059    0.0000 C   0  0
   -5.1950   -1.5059    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
    1.1586   -6.7290    0.0000 Cl  0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
   -1.4043   -5.1688    0.0000 C   0  0
   -1.4404   -6.6683    0.0000 F   0  0
   -2.6851   -4.3881    0.0000 F   0  0
   -2.7209   -5.8874    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  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  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
  5 24  1  0
 24 25  1  0
 25  2  1  0
  2 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
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14548

> <plate>
PLATE 003

> <well>
F2

> <supplier_cmpd_name>
Penfluridol

> <ctcr_id>
5617

> <supplier_cmpd_id>
.

> <smiles>
OC1(CCN(CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)c4ccc(Cl)c(c4)C(F)(F)F

> <pd_targets>
{SCN10A,FFP,HTR2A,DRD2,HTR7,DRD4,HTR2C,RORC,HTR6,REP,DRD1,DRD3,DRD5,KCNK2,HRH1,OPRK1,OPRD1,HRH2,SLC6A4,HTR2B,HTR1A,SLC6A2,ADRA2B,HTR5A,ADRA2C,HTR1D,ADRB3,OPRM1,SLC6A3,ADRA1D}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Transcription factor",Transporter,"Voltage-gated ion channel",Transferase,"Family A G protein-coupled receptor","Nuclear receptor","Electrochemical transport
er","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Potassium channels","Peptide receptor (family A GPCR)","SLC superfamily of solute c
arriers","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Two-pore domain potassium channel","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","S
erotonin receptor","Dopamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Histamine receptor","Opioid receptor","Adrenergic receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets",Transporters,"Voltage-gated ion channels","G protein-coupled receptors","Nuclear hormone receptors","Anti-infective targets","SLC superfamily of solut
e carriers","Voltage-gated sodium channels","5-Hydroxytryptamine receptors","Dopamine receptors","1F. Retinoic acid-related orphans","Viral protein targets","Potassium channels","Histamine receptors",
"Opioid receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Coronavirus (CoV) proteins","Two P domain potassium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Nervous system development","Signaling by GPCR","Infectious disease","RNA Polymerase II Tran
scription","Potassium Channels","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Axon guidance","GPCR ligand binding","Leishmania infection","Generic Transcription Pa
thway","SARS-CoV Infections","Tandem pore domain potassium channels","Neurotransmitter clearance","SLC transporter disorders","GPCR downstream signalling","L1CAM interactions","Class A/1 (Rhodopsin-li
ke receptors)","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","SARS-CoV-2 Infection","TWIK related potassium channel (TREK)","Transcriptional Regulation by MECP2","Ser
otonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (i) signalling events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Inte
raction between L1 and Ankyrins","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","SARS-CoV-2 
Genome Replication and Transcription","MECP2 regulates neuronal receptors and channels","Peptide ligand-binding receptors","Opioid Signalling","Serotonin receptors","Dopamine receptors","ADORA2B media
ted anti-inflammatory cytokines production","Replication of the SARS-CoV-2 genome","Histamine receptors",Adrenoceptors,"G-protein activation"}

> <broad_targets>
{CACNA1G}

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

> <synonyms>
{26864-56-2,26864562,"26864 56 2",Semap,TLP-607,TLP607,"TLP 607","McN-JR-16,341","McNJR16,341","McN JR 16,341",UNII-25TLU22Q8H,UNII25TLU22Q8H,"UNII 25TLU22Q8H","R 16341",CHEMBL47050,25TLU22Q8H,MFCD008
66714,NCGC00165865-01,NCGC0016586501,"NCGC00165865 01",DSSTox_CID_28947,DSSToxCID28947,DSSTox-CID-28947,"DSSTox CID 28947",DSSTox_RID_83212,DSSToxRID83212,DSSTox-RID-83212,"DSSTox RID 83212",DSSTox_GS
ID_49021,DSSToxGSID49021,DSSTox-GSID-49021,"DSSTox GSID 49021",C28H27ClF5NO,"R 16,341",Penfluridolum,"Penfluridolum (INN-Latin)","Penfluridolum (INNLatin)","Penfluridolum (INN Latin)",T1105,S4151,Penf
luridol}

> <pdid>
PD000332

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{33630}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
   10.0885   -4.5769    0.0000 C   0  0
    9.5757   -3.1673    0.0000 C   0  0
    8.0979   -2.9056    0.0000 O   0  0
    7.5847   -1.4952    0.0000 C   0  0
    8.5494   -0.3466    0.0000 O   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
    1.0157    5.5663    0.0000 Cl  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
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    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  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
  9 12  2  3
 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
 19 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 12  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14549

> <plate>
PLATE 003

> <well>
F3

> <supplier_cmpd_name>
Loratadine

> <ctcr_id>
2087

> <supplier_cmpd_id>
.

> <smiles>
CCOC(=O)N1CCC(CC1)=C2c3ccc(Cl)cc3CCc4cccnc24

> <pd_targets>
{MAPK1,HRH1,CYP2C19,BLM,NPSR1,KCNH2,KMT2A,MEN1,LMNA,PMP22,TP53,CYP2C9,GMNN,CYP2C8,MAPT,ALOX15,THPO,TSHR,NR1H4,SLC6A15,CYP3A4,HIF1A,CHRM1,CYP2D6,RORC,NR1I2,ABCB1,MTOR,ABCB11,KCNK9,CACNA1C,CACNA1D,CACNA
1F,CACNA1S,HTR2B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Epigenetic regulator","Other nuclear protein","Unclassified protein","Transcription factor","Other cytosolic protein",Transporter,Kinase,"Family A G protein-
coupled receptor",Protease,"Cytochrome P450","Voltage-gated ion channel",Reader,Oxidoreductase,"Nuclear receptor","Electrochemical transporter","Primary active transporter","Protein Kinase","Small mol
ecule receptor (family A GPCR)","Cysteine protease","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Potassium channels",Bromodomain,"Nuclear hormone receptor subfamily 1","SLC superfami
ly of solute carriers","Cytochrome P450 family 3","ATP-binding cassette","Voltage-gated calcium channel","CMGC protein kinase group","Monoamine receptor","Cysteine protease CA clan","Cytochrome P450 f
amily 2C","Short peptide receptor (family A GPCR)","Voltage-gated potassium channel","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H","SLC06 neurotransmitter transporter family",
"Cytochrome P450 family 3A","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group I","ABCB subfamily","Atypical protein kinase group","
Two-pore domain potassium channel","CMGC protein kinase MAPK family","Histamine receptor","Cysteine protease C1A family","Cytochrome P450 2C19","Neuropeptide receptor","Cytochrome P450 2C9","Cytochrom
e P450 2C8","Nuclear hormone receptor subfamily 1 group H member 4","Cytochrome P450 3A4","Acetylcholine receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group F member 3","Nuclea
r hormone receptor subfamily 1 group I member 2","Atypical protein kinase PIKK family","Serotonin receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Eicosanoid turnover","Nuclear hormone receptors","SL
C superfamily of solute carriers","ATP-binding cassette transporter family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Histamine receptors","CYP2 family: drug metabolising subset","Neuropeptide 
S receptor","Potassium channels",Lipoxygenases,"Glycoprotein hormone receptors","1H. Liver X receptor-like receptors","SLC6 neurotransmitter transporter family","CYP3 family","Acetylcholine receptors 
(muscarinic)","1F. Retinoic acid-related orphans","1I. Vitamin D receptor-like receptors","ABCB subfamily",Atypical,"5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","V
oltage-gated potassium channels","Neutral amino acid transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Two P domain potassium channels","ERK subfamily","FRAP subf
amily"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Metabolism,"DNA Repair",Disease,"Muscle contraction","Cell Cycle","Developmental Biology","Neuronal System",Hemostasis,"Transport of small molecules","Cellular r
esponses to external stimuli","Gene expression (Transcription)","Metabolism of proteins","Innate Immune System","Signaling by GPCR","Biological oxidations","DNA Double-Strand Break Repair","Infectious
 disease","Cardiac conduction",Mitotic,"Nervous system development","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Metabolism of lipids","Platelet activation","signaling and aggrega
tion","SLC-mediated transmembrane transport","Cellular responses to stress","RNA Polymerase II Transcription","Post-translational protein modification","Abacavir transport and metabolism","Potassium C
hannels","Toll-like Receptor Cascades","GPCR ligand binding","Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","Phase 3 - rapid repolarisation","M Phase","EG
R2 and SOX10-mediated initiation of Schwann cell myelination","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Bi
osynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Metabolism of steroids","Transport of bile salts and organic acids","metal ions and amine compounds","
Cellular response to hypoxia","Generic Transcription Pathway",SUMOylation,"Abacavir transmembrane transport","Tandem pore domain potassium channels","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (R
hodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Mitoti
c Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Bile acid and bile sal
t metabolism","Na+/Cl- dependent neurotransmitter transporters","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional regulatio
n by RUNX3","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by TP53","TWIK-releated acid-sensitive K+ channel (TASK)","MyD88 cascade initiated on plasma membrane","Amine ligand
-binding receptors",Xenobiotics,"HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","p53-Dependent G1 DNA Damage Respon
se","Activation of the pre-replicative complex","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Synthesis of bile acids and bile salts","Biosynthesis of maresins","RUNX3 Regulate
s Immune Response and Cell Migration","SUMOylation of intracellular receptors","Regulation of TP53 Activity","MAP kinase activation","Histamine receptors","CYP2E1 reactions","Homologous DNA Pairing an
d Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3
-derived protectins and resolvins","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Regulation of TP53 Expre
ssion and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Serotonin receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homolog
ous 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 i
nactivated"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{loratadine,79794-75-5,79794755,Claritin,Loratidine,Alavert,Clarityn,Lisino,Clarityne,Loracert,Loradex,Bonalerg,Claritine,Fristamin,Histaloran,Lertamine,Lorastine,Civeran,Loranox,Versal,"Sch 29851",An
hissen,Sch-29851,Sch29851,UNII-7AJO3BO7QN,UNII7AJO3BO7QN,MFCD00672869,C22H23Cl,T1097,S1358,SAM001246987,1503712,Prestw-1432,Loratadine,CPD000058255,LORATADINE}

> <pdid>
PD000883

> <targets>
{Histamine Receptor,Influenza Virus}

> <classes>
{H1 antihistamine,Neuronal Signaling,Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{3957}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 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 N   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
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2188   11.9983    0.0000 C   0  0
   -3.9211   12.7522    0.0000 C   0  0
   -3.9242   14.2522    0.0000 C   0  0
   -2.6202   12.0053    0.0000 C   0  0
   -1.2990    0.7500    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
  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  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14550

> <plate>
PLATE 003

> <well>
F4

> <supplier_cmpd_name>
Zucapsaicin

> <ctcr_id>
1724

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(CNC(=O)CCCC\C=C/C(C)C)ccc1O

> <pd_targets>
{TRPV1,HSD17B10,ALDH1A1,KCNA1,TRPV2,TRPV4,LMNA,YARS1,MAPT,PTGS1,MAPK1,CYP3A4,ALOX15,MT-ND1,KCNA7,KCNA2,RORC,ALOX5,KMT2A,MEN1,TRPM8,CYP1A2,KCNC1,CFTR,TP53,CYP2D6,CYP2C19,CYP2C9,LEF,CASP1,KDM4E,GAA}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other nuclear protein","Other cytosolic protein","Transcription factor","Epigenetic regulator","Voltage-gated ion channel",Oxidoreductase,Ligase,Kinase,"Cytochrome P450","Nuclea
r receptor",Reader,"Other ion channel","Transient receptor potential channel","Potassium channels","Protein Kinase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytoc
hrome P450 family 1","Chloride channel","Voltage-gated potassium channel","CMGC protein kinase group","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family
 1A","Cystic fibrosis transmembrane conductance regulator","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","CMGC p
rotein kinase ERK1",Protease,Eraser,Hydrolase,"Cytochrome P450 family 2","Cysteine protease","Metallo protease","Lysine demethylase","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cysteine p
rotease CA clan","Metallo protease MAE clan","Cysteine protease CD clan","Jumonji domain-containing","Cytochrome P450 2D6","Cytochrome P450 2C19","Cysteine protease C1A family","Cytochrome P450 2C9","
Metallo protease M34 family","Cysteine protease C14 family"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","Nuclear hormone receptors","Other ion channels","Transient Receptor Poten
tial channels","Potassium channels",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP1 family","Chloride channels","Vo
ltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)",CFTR,"ERK subfamily","Peptidases and proteinases","Chromatin modifying enzymes","3.2.1.- Glycosidases","CYP2 family: d
rug metabolising subset","CD: Cysteine (C) Peptidases","1.14.11.- Histone demethylases","C14: Caspase"}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Neuronal System","Cell Cycle","Metabolism of proteins","Immune System","Gene expression (Transcription)",Autophagy,"Ion channel transport","Metabolism of am
ino acids and derivatives","Biological oxidations","Potassium Channels",Mitotic,Translation,"Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","The citric acid (TCA)
 cycle and respiratory electron transport","RNA Polymerase II Transcription",Macroautophagy,"Stimuli-sensing channels","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds"
,"Voltage gated Potassium channels","M Phase","tRNA Aminoacylation","Neurotransmitter receptors and postsynaptic signal transmission","Fatty acid metabolism","Toll-like Receptor Cascades","Biosynthesi
s of specialized proresolving mediators (SPMs)","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Generic Transcription Pathway",
"Selective autophagy","TRP channels","Ethanol oxidation","Mitotic Metaphase and Anaphase","Cytosolic tRNA aminoacylation","Activation of NMDA receptors and postsynaptic events","Arachidonic acid metab
olism","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type",
Aggrephagy,"Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","B
iosynthesis of DPAn-3 SPMs","Complex I biogenesis","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP ki
nase activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Biosynthesis of DPAn-3-derived 13-series resolvins","Aromatic amines can be N-hydroxylat
ed or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated",Disease,"Cell Cycle Ch
eckpoints","Infectious disease","Diseases of metabolism","G1/S DNA Damage Checkpoints","Uptake and actions of bacterial toxins","Diseases of carbohydrate metabolism","p53-Dependent G1/S DNA damage che
ckpoint","Uptake and function of anthrax toxins","Transcriptional Regulation by TP53","Glycogen storage diseases","p53-Dependent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Gen
es","Glycogen storage disease type II (GAA)","Stabilization of p53","CYP2E1 reactions","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin ligase COP
1"}

> <broad_targets>
{CFTR,TRPV1}

> <broad_moa>
{"TRPV agonist"}

> <synonyms>
{Zucapsaicin,25775-90-0,25775900,Civamide,cis-Capsaicin,cisCapsaicin,(Z)-Capsaicin,(Z)Capsaicin,(Z)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide,(Z)N(4Hydroxy3methoxybenzyl)8methylnon6enamide,U
NII-15OX67P384,UNII15OX67P384,(Z)-N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methylnon-6-enamide,(Z)N((4hydroxy3methoxyphenyl)methyl)8methylnon6enamide,15OX67P384,"BRN 4261852",Civanex,(6Z)-N-((4-hyd,(6Z
)N((4hyd,T1109,T1062,SAM001246970,Capsaicin,CPD000449294}

> <pdid>
PD001884

> <targets>
{HSV,TRP Channel}

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

> <pubchem_cids>
{1548942}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 31  0  0  0  0            999 V2000
   12.5987   -4.5184    0.0000 H   0  3
   10.0987   -4.5184    0.0000 H   0  3
    7.5987   -4.5184    0.0000 Cl  0  5
    5.0987   -4.5184    0.0000 Cl  0  5
    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
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   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
   -2.5775   -7.5047    0.0000 C   0  0
   -1.2739   -8.2485    0.0000 C   0  0
    0.0229   -7.4945    0.0000 C   0  0
    1.3242   -8.2405    0.0000 C   0  0
    1.3289   -9.7405    0.0000 C   0  0
    0.0322  -10.4945    0.0000 C   0  0
   -1.2692   -9.7485    0.0000 C   0  0
   -3.8738   -8.2610    0.0000 C   0  0
   -5.1778   -7.5196    0.0000 C   0  0
   -6.4719   -8.2780    0.0000 C   0  0
   -6.4621   -9.7780    0.0000 C   0  0
   -7.7563  -10.5365    0.0000 Cl  0  0
   -5.1582  -10.5195    0.0000 C   0  0
   -3.8641   -9.7610    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  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
 18 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
 10 32  2  0
 32  6  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14551

> <plate>
PLATE 003

> <well>
F5

> <supplier_cmpd_name>
Meclizine dihydrochloride

> <ctcr_id>
165

> <supplier_cmpd_id>
.

> <smiles>
[H+].[H+].[Cl-].[Cl-].Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1

> <pd_targets>
{HIF1A,GAA,NR1I3,HPN,KMT2A,MEN1,ALD,ALOX15,RORC,CYP3A4,LMNA,MAPK1,HRH1,CYP2D6,CYP2C19,CYP1A2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator","Other nuclear protein","Membrane receptor",Hydrolase,"Nuclear receptor",Protease,Reader,Oxidoreductase,"Cytochrome P450",Kinase,"Family A G prote
in-coupled receptor","Nuclear hormone receptor subfamily 1","Serine protease",Bromodomain,"Cytochrome P450 family 3","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 
2","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","CMGC protein kinase group","Monoamine receptor"
,"Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group I member 3","Nuclear hormone receptor subfamily 1 group F member 3","Cy
tochrome P450 3A4","CMGC protein kinase MAPK family","Histamine receptor","Cytochrome P450 2D6","Cytochrome P450 2C19","Cytochrome P450 1A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","G protein-coupled receptors","1I. Vitamin D receptor-like receptor
s",Lipoxygenases,"1F. Retinoic acid-related orphans","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Histamine receptors","CYP2 family: drug metabolising subset","CYP1 family","Mitogen-
activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Disease,"Gene expression (Transcription)","Signal Transduction",Metabolism,"Cell Cycle","Immune System","Cellular responses to stress","Diseases of metabolism
","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids",Mitotic,"Innate Immune System","Signaling by GPCR","Biological oxidations","Cellular response to hyp
oxia","Diseases of carbohydrate metabolism","Generic Transcription Pathway","Signaling by MET","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Toll-like Receptor Cascades","GPCR
 ligand binding","Phase I - Functionalization of compounds","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage diseases","Nuclear Receptor transcription pathw
ay","MET Receptor Activation","Biosynthesis of DPA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) 
Cascade","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Glycogen storage disease type II (GAA)","Biosynthesis of DPAn-3 SPMs","RUNX3 Regulates Immune Response a
nd Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of DPAn-3-derived protectins an
d resolvins","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Histamine receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkyl
ated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{NR1I3}

> <broad_moa>
{"constitutive androstane receptor (CAR) agonist"}

> <synonyms>
{"Meclizine dihydrochloride",1104-22-9,1104229,"Meclozine dihydrochloride","Meclizine hydrochloride",Bonamine,Postafen,Diadril,Vertizine,Taizer,V-Cline,VCline,"meclizine diHCl","Meclizine (dihydrochlo
ride)","Ancolan dihydrochloride",Postafene,1500376,Prestw-457,"MECLIZINE HYDROCHLORIDE"}

> <pdid>
PD010049

> <targets>
{}

> <classes>
{antiemetic}

> <pubchem_cids>
{64713,51358256}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 28  0  0  0  0            999 V2000
    9.0991   -0.7603    0.0000 C   0  0
    7.7988   -1.5080    0.0000 N   0  0
    7.7966   -3.0080    0.0000 C   0  0
    6.4999   -0.7561    0.0000 C   0  0
    5.1988   -1.5042    0.0000 C   0  0
    3.8999   -0.7523    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.6001   -0.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    2.5996   -3.0013    0.0000 C   0  0
    1.3010   -3.7520    0.0000 C   0  0
    1.3018   -5.2520    0.0000 C   0  0
    2.6012   -6.0013    0.0000 C   0  0
    3.8998   -5.2506    0.0000 C   0  0
    3.8990   -3.7506    0.0000 N   0  0
   12.8998   -0.3757    0.0000 O   0  0
   12.8998   -1.8757    0.0000 C   0  0
   11.6006   -2.6252    0.0000 O   0  0
   14.1998   -2.6257    0.0000 C   0  0
   15.4998   -1.8757    0.0000 C   0  0
   16.7998   -2.6257    0.0000 C   0  0
   16.7998   -4.1257    0.0000 O   0  0
   18.0991   -1.8761    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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 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
 21 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  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14552

> <plate>
PLATE 003

> <well>
F6

> <supplier_cmpd_name>
Doxylamine succinate

> <ctcr_id>
5924

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CCOC(C)(c1ccccc1)c2ccccn2.OC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Doxylamine succinate",562-10-7,562107,"562 10 7",Decapryn,"Doxylamine (succinate)","Doxylamine succinate salt","Evigoa D","A-H Injection","AH Injection","A H Injection","Decapryn Succinate",Unisom,"
Doxylamine hydrogen succinate",D,T1115,SAM001247030,1500267,Prestw-27,CPD000058436,"DOXYLAMINE SUCCINATE"}

> <pdid>

> <targets>
{}

> <classes>
{hypnotic,antihistaminic}

> <pubchem_cids>
{11224,43833352}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14553

> <plate>
PLATE 003

> <well>
F7

> <supplier_cmpd_name>
D-Biotin

> <ctcr_id>
670

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14554

> <plate>
PLATE 003

> <well>
F8

> <supplier_cmpd_name>
Clorgyline hydrochloride

> <ctcr_id>
3971

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14555

> <plate>
PLATE 003

> <well>
F9

> <supplier_cmpd_name>
Rasagiline

> <ctcr_id>
11004

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 35  0  0  1  0            999 V2000
   -0.0017    1.5004    0.0000 C   0  0
   -0.0007    0.0004    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  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
    0.0092    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
    3.9147    8.2443    0.0000 N   0  0
    5.2111    7.4898    0.0000 C   0  0
    5.2059    5.9898    0.0000 C   0  0
    6.5024    5.2354    0.0000 Br  0  0
    3.9043    5.2443    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  2  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    1.8481   -5.2205    0.0000 C   0  0
    3.3481   -5.2205    0.0000 N   0  0
    4.2034   -6.4527    0.0000 C   0  0
    3.8971   -3.7500    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
    2.5981   -1.5000    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  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  1  0
 14 16  2  0
 16 10  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20  3  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30  3  1  0
 30 31  2  0
 31 22  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14556

> <plate>
PLATE 003

> <well>
F10

> <supplier_cmpd_name>
Nicergoline

> <ctcr_id>
2947

> <supplier_cmpd_id>
.

> <smiles>
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc4cn(C)c5cccc2c45

> <pd_targets>
{KDM4E,KMT2A,MEN1,MAPT,ADRA1A}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein","Membrane receptor",Eraser,Reader,"Family A G protein-coupled receptor","Lysine demethylase",Bromodomain,"Small molecule receptor (family A GPCR)","Ju
monji domain-containing","Monoamine receptor","Adrenergic receptor"}

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

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Transmission across Chemical Synapses","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Activation
 of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Post NMDA receptor activation events","Amine ligand-binding receptors","Activation of AMPK downstream of NMDARs",Adr
enoceptors}

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{27848-84-6,27848846,Nicotergoline,"Nimergoline base",C24H26BrN3O3,Nimergoline,UNII-JCV8365FWN,UNIIJCV8365FWN,"Sermion (TN)","10-Methoxy-1,6-dimethylergoline-8beta-methanol 5-bromonicotinate","10Metho
xy1,6dimethylergoline8betamethanol 5bromonicotinate",JCV8365FWN,Nicergolinum,CHEBI:31902,"Nicergolin (German)",Nicer,T1132,1501133,Prestw-147,Nicergoline,NICERGOLINE}

> <pdid>
PD001880

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{34040}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 S   0  0
    5.1996   -1.4928    0.0000 O   0  0
    5.1966    0.0070    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
   -1.2990    0.7500    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
   -3.9072   -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
   -2.6003    1.4977    0.0000 N   0  3
   -2.6030    2.9977    0.0000 O   0  5
   -3.8983    0.7459    0.0000 O   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
 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
  9 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14557

> <plate>
PLATE 003

> <well>
F11

> <supplier_cmpd_name>
Nimesulide

> <ctcr_id>
2242

> <supplier_cmpd_id>
.

> <smiles>
C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]([O-])=O

> <pd_targets>
{SLC6A19,PTGS2,HIF1A,PTGS1,FFP,APEX1,TSHR,AMPC,BLM,MPO,CYP2C9,HSD17B10,MAPK1,LMNA,MAPT,GLA,CYP3A4,CYP1A2,ALD,HPGD,KDM4E,MMP1,SLC6A3,CYP19A1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein","Other cytosolic protein","Epigenetic regulator",Transporter,Oxidoreductase,Transferase,"Family A G protein-coupled receptor"
,Hydrolase,"Cytochrome P450",Kinase,Eraser,Protease,"Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Protein Kinase","Cytochrome P450 family 3","Cytochrome 
P450 family 1","Lysine demethylase","Metallo protease","SLC superfamily of solute carriers","Cytochrome P450 family 19","Glycohormone receptor","Cytochrome P450 family 2C","CMGC protein kinase group",
"Cytochrome P450 family 3A","Cytochrome P450 family 1A","Jumonji domain-containing","Metallo protease MAM clan","SLC06 neurotransmitter transporter family","Cytochrome P450 family 19A","Cytochrome P45
0 2C9","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Metallo protease M10A subfamily","Cytochrome P450 19A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"SLC superfamily of solute carriers","Eicosanoid turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Cytochrome P450","Kinases (EC 2.7.x.x)","Chromatin m
odifying enzymes","Peptidases and proteinases","SLC6 neurotransmitter transporter family",Cyclooxygenase,"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CMGC: Containing CDK"
,MAPK,GSK3,"CLK families","CYP3 family","CYP1 family","Prostaglandin synthases","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Neutral amin
o acid transporter subfamily","Mitogen-activated protein kinases (MAP kinases)","M10: Matrix metallopeptidase","Monoamine transporter subfamily","ERK subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Cellular responses to external stimuli","DNA Repair","Immune System","Cell Cycle","Neuronal System","Disorders of transmembrane transporters","Metabolism of lipids","Cellular resp
onses to stress","Base Excision Repair","Infectious disease","DNA Double-Strand Break Repair","Innate Immune System","Biological oxidations","Metabolism of amino acids and derivatives",Mitotic,"Transm
ission across Chemical Synapses","Cytokine Signaling in Immune system","SLC transporter disorders","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia","Fatty aci
d metabolism","Resolution of Abasic Sites (AP sites)","Leishmania infection","Homology Directed Repair","ROS and RNS production in phagocytes","Phase I - Functionalization of compounds","Branched-chai
n amino acid catabolism","Toll-like Receptor Cascades","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Sphingolipid metabolism","Signaling by Interleukins","Defective SLC6
A19 causes Hartnup disorder (HND)","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Arachidonic acid metabolism","Resolution of AP sites v
ia the multiple-nucleotide patch replacement pathway","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Events associated with ph
agocytolytic activity of PMN cells","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic
 events","Glycosphingolipid metabolism","Biosynthesis of DHA-derived SPMs","Interleukin-4 and Interleukin-13 signaling","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis 
of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","HDR thro
ugh Homologous Recombination (HRR)",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Post NMDA receptor activation events","Biosynthesis of maresins","Biosynthesis of D-ser
ies resolvins","Endogenous sterols","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","MAP kinase activation","Nuclear Envelope 
(NE) Reassembly","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA p
airing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{LTF,PLA2G2E,PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{nimesulide,51803-78-2,51803782,N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide,N(4Nitro2phenoxyphenyl)methanesulfonamide,Mesulid,Aulin,Flogovital,Sulidene,Nimed,4-NITRO-2-PHENOXYMETHANESULFONANILIDE,4N
ITRO2PHENOXYMETHANESULFONANILIDE,R-805,R805,"R 805",Nisulid,"Methanesulfonamide, N-(4-nitro-2-phenoxyphenyl)-","Methanesulfonamide, N(4nitro2phenoxyphenyl)",UNII-V4TKW1454M,UNIIV4TKW1454M,4-Nitro-2,4N
itro2,T1133,1503231,Prestw-194,Nimesulide,NIMESULIDE}

> <pdid>
PD001035

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{4495}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 11  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 N   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 C   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
    0.0000    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
  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
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14558

> <plate>
PLATE 003

> <well>
G2

> <supplier_cmpd_name>
Oxiracetam

> <ctcr_id>
11006

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)CN1CC(O)CC1=O

> <pd_targets>
{APEX1,BLM}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","DNA Double-Strand Break Repair","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Resolution of AP sites via the multiple-nucleotide patch repla
cement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)","Homologous 
DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{oxiracetam,62613-82-5,62613825,2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide,2(4hydroxy2oxopyrrolidin1yl)acetamide,4-Hydroxy-2-oxopyrrolidine-N-acetamide,4Hydroxy2oxopyrrolidineNacetamide,"ISF 2522","1
-Pyrrolidineacetamide, 4-hydroxy-2-oxo-","1Pyrrolidineacetamide, 4hydroxy2oxo",4-Hydroxy-2-oxo-1-pyrrolidineacetamide,4Hydroxy2oxo1pyrrolidineacetamide,"CGP 21690E",ISF-2522,ISF2522,CT-848,CT848,Oxira
cetam(Rando,T1128,Oxiracetam}

> <pdid>
PD000468

> <targets>
{GABAR,GABA Receptor}

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

> <pubchem_cids>
{4626}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 26  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
    2.2637    1.8997    0.0000 C   0  0
    1.7485    3.3085    0.0000 C   0  0
    2.7108    4.4591    0.0000 C   0  0
    4.1885    4.2009    0.0000 C   0  0
    4.7037    2.7922    0.0000 C   0  0
    3.7414    1.6416    0.0000 C   0  0
    3.7469    0.1408    0.0000 N   0  3
    2.4504   -0.6136    0.0000 O   0  5
    5.0483   -0.6052    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 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
   -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    5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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  7  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  6 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20  5  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  CHG  2  13   1  14  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14559

> <plate>
PLATE 003

> <well>
G3

> <supplier_cmpd_name>
Nifedipine

> <ctcr_id>
549

> <supplier_cmpd_id>
.

> <smiles>
COC(/O)=C1/C(c2ccccc2[N+]([O-])=O)C(=C(C)N=C1C)C(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{nifedipine,21829-25-4,21829254,Adalat,Procardia,"Procardia XL","Adalat CC",Cordipin,Corinfar,Fenihidine,Citilat,Oxcord,Fenihidin,Bay-a-1040,Baya1040,Adalate,Nifediac,"Afeditab CR",Coracten,Hexadilat,
Introcar,Kordafen,Nifedical,Tibricol,Adapine,Anifed,Pidilat,S,SAM001246963,CPD000058291}

> <pdid>
PD003075

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4485}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 16  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8883   -6.7578    0.0000 C   0  0
    2.5909   -6.0056    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
   -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
  4  7  1  0
  2  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  1  0
 14 16  2  0
 16 10  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14560

> <plate>
PLATE 003

> <well>
G4

> <supplier_cmpd_name>
Bupropion hydrochloride

> <ctcr_id>
2483

> <supplier_cmpd_id>
.

> <smiles>
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1

> <pd_targets>
{CHRNA3,CHRNB4,CHRNA4,CHRNB2,SLC6A3,SLC6A4,SLC6A2,CHRNA7,ALDH1A1,ITGA5,CHRNA1,CHRNB1,CHRND,CHRNG,CYP2C19,HTR3A}

> <pathway_gtopdb>
{"Ion channel",Transporter,Enzyme,"Ligand-gated ion channel","Electrochemical transporter",Oxidoreductase,"Cytochrome P450","Nicotinic acetylcholine receptor","SLC superfamily of solute carriers","Cyt
ochrome P450 family 2","5HT3 receptor","Nicotinic acetylcholine receptor alpha subunit","SLC06 neurotransmitter transporter family","Cytochrome P450 family 2C","Cytochrome P450 2C19"}

> <pathway_chembl>
{Transporters,"Ion channels",Enzymes,"SLC superfamily of solute carriers","Ligand-gated ion channels","Cytochrome P450","SLC6 neurotransmitter transporter family","Nicotinic acetylcholine receptors","
CYP2 family: drug metabolising subset","5-HT<sub>3</sub> receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System",Metabolism,"Disorders of transmembrane transporters","Transmission across Chemical Synapses","Biological oxidations","SLC transporter disorders","Neurotransmitter clearance"
,"Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Serotonin clearance fro
m the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Acetylcholine binding and downstream events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Postsynap
tic nicotinic acetylcholine receptors",Xenobiotics,"Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","CYP2E1 reactions"}

> <broad_targets>
{SLC6A2,SLC6A3}

> <broad_moa>
{"dopamine reuptake inhibitor"}

> <synonyms>
{bupropion,Amfebutamone,34911-55-2,34911552,2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one,2(tertbutylamino)1(3chlorophenyl)propan1one,Amfebutamon,Wellbutrin,amfebutamonum,Amfebutamona,(+-)-Buprop
ion,(+)Bupropion,34841-39-9,34841399,Elontril,Wellbatrin,Zyban,"AMFEBUTAMONE HCl","Bupropion SR","Bupropion hydroclori",T1150,SAM001246699,"Bupropion hydrochloride",CPD000472526}

> <pdid>
PD003148

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{444}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 22  0  0  0  0            999 V2000
   11.4837   -4.5059    0.0000 H   0  3
    8.9837   -4.5059    0.0000 Cl  0  5
    5.1937   -3.0093    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
    3.8912   -5.2578    0.0000 N   0  0
    2.5917   -6.0086    0.0000 C   0  0
    2.5912   -7.5095    0.0000 C   0  0
    1.2924   -8.2599    0.0000 Cl  0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   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
  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
  4 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14561

> <plate>
PLATE 003

> <well>
G5

> <supplier_cmpd_name>
Phenoxybenzamine hydrochloride

> <ctcr_id>
5741

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CC(COc1ccccc1)N(CCCl)Cc2ccccc2

> <pd_targets>
{TSHR,ALOX15,GLA,SCN1A,SCN2A,SCN3A,ADRA2B,DRD1,DRD2,DRD3,DRD4,DRD5,ADRA1A,ADRA1B,ADRA1D,ALDH1A1,HIF1A,GROES,GROL,KDM4E,TGR,NPSR1,LMNA,CYP3A4,HSPD1,HSPE1,THRB,LEF,NFO,TDP1,KMT2A,MEN1,SLC22A2,SLC22A1,SL
C22A3,ADRA2A,ADRA2C,CALM1,CYP2C19,CHRM1,CYP2D6,NFKB1,CYP2C9,CYP1A2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Transcription factor","Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein",Transporter,"Family A G protein-coupled
 receptor",Oxidoreductase,Hydrolase,"Voltage-gated ion channel",Eraser,"Cytochrome P450","Nuclear receptor",Protease,Reader,"Electrochemical transporter","Peptide receptor (family A GPCR)","Voltage-ga
ted sodium channel","Small molecule receptor (family A GPCR)","Lysine demethylase","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Metallo protease",Bromodomain,"SLC superfamily of 
solute carriers","Glycohormone receptor","Monoamine receptor","Jumonji domain-containing","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 gro
up A","Metallo protease MAE clan","SLC22 family of organic cation and anion transporters","Adrenergic receptor","Dopamine receptor","Neuropeptide receptor","Cytochrome P450 3A4","Nuclear hormone recep
tor subfamily 1 group A member 2","Metallo protease M34 family","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A
","Cytochrome P450 2C19","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","SLC superfamily of solute carriers","Gl
ycoprotein hormone receptors",Lipoxygenases,Adrenoceptors,"1.14.11.- Histone demethylases","Neuropeptide S receptor","CYP3 family","1A. Thyroid hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic cation transporters (OCT)","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP1 family"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Cellular responses to external stimuli","Cell Cycle","Metabolism of proteins","DNA Repair","Transport of small molecules","Neuronal System","Infectious disea
se","Metabolism of lipids","Signaling by GPCR","Biological oxidations","Cellular responses to stress",Mitotic,"Post-translational protein modification","DNA Double-Strand Break Repair","SLC-mediated t
ransmembrane transport","Transmission across Chemical Synapses","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","GPCR ligand binding","Phas
e I - Functionalization of compounds","Cellular response to hypoxia","M Phase",SUMOylation,"Uptake and actions of bacterial toxins","Nonhomologous End-Joining (NHEJ)","Transport of bile salts and orga
nic acids","metal ions and amine compounds","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Glycosphingo
lipid metabolism","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Biosynthesis o
f DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Uptake and function of anthrax toxins","Organic cation/anion/zwitterion transport","Activation of NMDA receptors and postsynaptic event
s","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Mitotic Anaphase","Biosynthesis of maresins","SUMOylation of int
racellular receptors","Organic cation transport","Post NMDA receptor activation events","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvi
ns",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Initiation of Nuclear Envel
ope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","Immune System","Cytokine Signaling in Immune system","Signaling by Interleukins","Cytochrome P450 - arranged by substrate
 type","Interleukin-1 family signaling",Xenobiotics,"Interleukin-1 signaling","CYP2E1 reactions","Muscarinic acetylcholine receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can 
be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{Dibenzyline,"Bensylyt NEN","Phenoxybenzamine chloride",NCI-C01661,NCIC01661,"Phenoxybenzamine hydrochloride (USP)","N-2-Phenoxyisopropyl-N-benzyl-chloroethylamine hydrochloride","N2PhenoxyisopropylNb
enzylchloroethylamine hydrochloride","Dibenzyline chloride","2-(N-Benzyl-2-chloroethylamino)-1-phenoxypropane hydrochl","2(NBenzyl2chloroethylamino)1phenoxypropane hydrochl",T1158,S2499,SAM002564244,2
300176,Prestw-944,"Phenoxybenzamine hydrochloride","Phenoxybenzamine HCl",CPD000058422,"PHENOXYBENZAMINE HYDROCHLORIDE"}

> <pdid>
PD009637

> <targets>
{"Androgen Receptor"}

> <classes>
{"GPCR & G Protein","alpha adrenergic blocker"}

> <pubchem_cids>
{6141,657233,5284441}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14562

> <plate>
PLATE 003

> <well>
G6

> <supplier_cmpd_name>
Leflunomide

> <ctcr_id>
4780

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 34  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  2  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    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -2.6111   11.9997    0.0000 F   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -1.2990    0.7500    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 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
    1.2910   -8.2504    0.0000 Cl  0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3071   -9.7503    0.0000 N   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9073   -5.2526    0.0000 O   0  0
   -5.2053   -6.0044    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  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
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19  3  1  0
 19 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  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 23  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14563

> <plate>
PLATE 003

> <well>
G7

> <supplier_cmpd_name>
Cisapride

> <ctcr_id>
3269

> <supplier_cmpd_id>
.

> <smiles>
CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC

> <pd_targets>
{MAPT,GSC2,KCNH2,HTR4,HTR3A,HTR2A,CYP2D6,CYP3A4,AMPC,RAD52,ADRA2A,ADRA1A,ADRA1B,HTR1A,HTR3B,HTR3C,HTR3D,HTR3E,HTR7,DRD2,HTR2B,HTR2C,ADRA1D,ADRA2B,ADRA2C,HTR1B,HTR1D,HTR1F,HMGCR,DRD3,CACNA1C,SLC6A4,SCN
5A,SIGMAR1,CACNA1D,CACNA1F,CACNA1S,ABCB11}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Ion channel","Membrane receptor","Other nuclear protein",Transporter,Transferase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Ligand-gated ion 
channel","Cytochrome P450",Hydrolase,Oxidoreductase,"Electrochemical transporter","Primary active transporter","Potassium channels","Small molecule receptor (family A GPCR)","5HT3 receptor","Cytochrom
e P450 family 2","Cytochrome P450 family 3","Voltage-gated calcium channel","SLC superfamily of solute carriers","Voltage-gated sodium channel","ATP-binding cassette","Voltage-gated potassium channel"
,"Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","ABCB subfamily","Serotonin receptor","Cytochrome P450 2D6","Cytochrome P450 3
A4","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Other protein targets","Voltage-gated ion channels","G protein-coupled receptors","Ligand-gated ion channels","Cytochrome P450","Lanosterol biosynthesis
 pathway","SLC superfamily of solute carriers","Sigma receptors","ATP-binding cassette transporter family","Potassium channels","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors","CYP2 famil
y: drug metabolising subset","CYP3 family",Adrenoceptors,"Dopamine receptors","Voltage-gated calcium channels","SLC6 neurotransmitter transporter family","Voltage-gated sodium channels","ABCB subfamil
y","Voltage-gated potassium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Neuronal System","Muscle contraction",Disease,"Signal Transduction",Metabolism,"DNA Repair","Developmental Biology","Transmission across Chemical Synapses","Cardiac conduction","Infectious disease",
"Signaling by GPCR","Biological oxidations","Metabolism of lipids","DNA Double-Strand Break Repair","Nervous system development","Neurotransmitter receptors and postsynaptic signal transmission","Phas
e 3 - rapid repolarisation","Leishmania infection","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repai
r","Metabolism of steroids","Axon guidance","Neurotransmitter clearance","SARS-CoV Infections","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Class A
/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulati
on of cholesterol biosynthesis by SREBP (SREBF)","NCAM signaling for neurite out-growth","Serotonin clearance from the synaptic cleft","L1CAM interactions","Potential therapeutics for SARS","Bile acid
 and bile salt metabolism","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of mar
esins","HDR through Single Strand Annealing (SSA)","Activation of gene expression by SREBF (SREBP)","NCAM1 interactions","Interaction between L1 and Ankyrins","Synthesis of bile acids and bile salts",
"Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Dopamine
 receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{HTR2A,HTR3A,HTR4,KCNH2}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{RESTW43,cisapride,81098-60-4,81098604,CHEMBL74656,Rel-Cisapride,RelCisapride,NCGC00016944-01,NCGC0001694401,(?)-Cisapride,(?)Cisapride,CAS-81098-60-4,CAS81098604,Prestwick3_000430,Prestwick3000430,Pr
estwick3-000430,"Prestwick3 000430",BSPBio_000420,BSPBio000420,BSPBio-000420,"BSPBio 000420",MLS002153807,BPBio1_000462,BPBio1000462,BPBio1-000462,"BPBio1 000462",SCHEMBL1759279,CHEBI:93034,HMS2096E22
,HMS2234H05,HMS3713E22,HMS3886E17,ZINC4215367,BDBM503886,Prestw-430,Cisapride}

> <pdid>
PD009896

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5311047}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 21  0  0  0  0            999 V2000
   11.5023   -3.0060    0.0000 H   0  3
    9.0023   -3.0060    0.0000 Cl  0  5
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    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
    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 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  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
  9 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
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14564

> <plate>
PLATE 003

> <well>
G8

> <supplier_cmpd_name>
Orphenadrine hydrochloride

> <ctcr_id>
28

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN(C)CCOC(c1ccccc1)c2ccccc2C

> <pd_targets>
{KCNH2,NPSR1,LMNA,PMP22,KDM4E,AMPC,HRH1,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CYP2C19,CYP2D6,HRH2,CHRM1,CHRM3,HTR2A,HTR2B,HTR2C,SLC6A4,SLC22A2,SLC47A1,CHRM4,CHRM5,ADRA2A,SLC22A1,CHRM2,ADRA2B
,SLC6A2,HTR6,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,CYP3A4}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Other nuclear protein","Unclassified protein","Epigenetic regulator",Enzyme,Transporter,"Voltage-gated ion channel","Family A G protein-coupled receptor",Eraser,Hyd
rolase,"Ligand-gated ion channel","Cytochrome P450","Electrochemical transporter","Potassium channels","Peptide receptor (family A GPCR)","Lysine demethylase","Small molecule receptor (family A GPCR)"
,"Ionotropic glutamate receptor","Cytochrome P450 family 2","SLC superfamily of solute carriers","Voltage-gated sodium channel","Cytochrome P450 family 3","Voltage-gated potassium channel","Short pept
ide receptor (family A GPCR)","Jumonji domain-containing","Monoamine receptor","NMDA receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","SLC2
2 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Cytochrome P450 family 3A","Neuropeptide receptor","Histamine receptor","Cytochrome P45
0 2C19","Cytochrome P450 2D6","Acetylcholine receptor","Serotonin receptor","Adrenergic receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Voltage-gated ion channels","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","SLC superfamily of solute carriers","Ligand-g
ated ion channels","Potassium channels","Neuropeptide S receptor","1.14.11.- Histone demethylases","Histamine receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)",
"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters",Adrenoce
ptors,"Ionotropic glutamate receptors","Voltage-gated sodium channels","CYP3 family","Voltage-gated potassium channels","Monoamine transporter subfamily","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Muscle contraction",Disease,"Cell Cycle","Developmental Biology","Signal Transduction",Metabolism,"Neuronal System","Transport of small molecules","Cardiac conduction","Infectious disease",Mitotic,"
Nervous system development","Signaling by GPCR","Biological oxidations","Transmission across Chemical Synapses","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Metabo
lism of lipids","Phase 3 - rapid repolarisation","Leishmania infection","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Phase I - Functionalization of
 compounds","Neurotransmitter clearance","Transport of bile salts and organic acids","metal ions and amine compounds","SLC transporter disorders","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Axon guidance","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)
","Cytochrome P450 - arranged by substrate type","Serotonin clearance from the synaptic cleft","Organic cation/anion/zwitterion transport","Defective SLC6A2 causes orthostatic intolerance (OI)","Activ
ation of NMDA receptors and postsynaptic events","L1CAM interactions","Biosynthesis of DHA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Amine 
ligand-binding receptors",Xenobiotics,"Organic cation transport","Post NMDA receptor activation events","Assembly and cell surface presentation of NMDA receptors","Interaction between L1 and Ankyrins"
,"Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Histamine receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors","
Serotonin receptors",Adrenoceptors,"CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Biosynthesis of maresin-like SPMs","Initiation of Nuclear Envelope (NE) Reformati
on","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{AKOS015909563,"Orphenadrine hydrochloride",341-69-5,341695,"Orphenadrine HCl",Disipal,Mephenamin,Mebedrol,Mephenamine,"Orphenadrine (hydrochloride)",Brocadisipal,"Mephenamin hydrochloride","Orfenadri
n hydrochloride","Mephenamine hydrochloride",Mefe,SAM002264628,Prestw-239,CPD000058999}

> <pdid>
PD009762

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{657244,9568,49852363}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
    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
   -2.5981    1.5000    0.0000 O   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  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
  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  1  0
 19 20  1  0
 18 21  2  0
 21 13  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14565

> <plate>
PLATE 003

> <well>
G9

> <supplier_cmpd_name>
Nonivamide

> <ctcr_id>
3619

> <supplier_cmpd_id>
.

> <smiles>
CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1

> <pd_targets>
{HPGD,TRPV1,TRPV2,TRPV4,FTL,CYP2D6,BLM,CYP3A4,CYP2C9,ALOX15,CHRM1,CYP2C19,NFO,ALDH1A1,PMP22,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Membrane receptor","Voltage-gated ion channel","Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor",Hydrolase,"Transient receptor potent
ial channel","Cytochrome P450 family 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochr
ome P450 family 2C","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 
1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Prostaglandin synthases","CYP2 family: drug metabolising subset","
CYP3 family",Lipoxygenases,"Acetylcholine receptors (muscarinic)","CYP1 family","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","DNA Repair","Signal Transduction","Developmental Biology","Transport of small molecules","Metabolism of lipids","Membrane Trafficking","Biological oxidations"
,"DNA Double-Strand Break Repair","Signaling by GPCR","Nervous system development","Ion channel transport","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budd
ing","Phase I - Functionalization of compounds","Homology Directed Repair","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Stimuli-sensing channels","Biosynthes
is of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis
 of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Ethanol oxidation","TRP channels","Biosynthesis of D-series resolvins",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthe
sis of maresins","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Biosynthesis of DPA
n-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and strand ex
change"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV agonist"}

> <synonyms>
{NONIVAMIDE,N-Vanillylnonanamide,NVanillylnonanamide,2444-46-4,2444464,Pseudocapsaicin,"Pelargonic acid vanillylamide",N-Vanillylnonamide,NVanillylnonamide,N-Vanillylpelargonamide,NVanillylpelargonami
de,N-(4-Hydroxy-3-methoxybenzyl)nonanamide,N(4Hydroxy3methoxybenzyl)nonanamide,"Nonanoic acid vanillylamide","N-Nonanoyl vanillylamide","NNonanoyl vanillylamide",T1321,2300192,Nonivamide,DESMETHYLDIHY
DROCAPSAICIN}

> <pdid>
PD000165

> <targets>
{}

> <classes>
{"analgesic (topical)","depletes Substance P"}

> <pubchem_cids>
{2998}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 18  0  0  0  0            999 V2000
    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
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    1.7974   -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
  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  2  1  0
  1 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_L2600_Neuronal signaling compound library

> <id>
14566

> <plate>
PLATE 003

> <well>
G10

> <supplier_cmpd_name>
Bendazol

> <ctcr_id>
11013

> <supplier_cmpd_id>
.

> <smiles>
C(c1nc2ccccc2[nH]1)c1ccccc1

> <pd_targets>
{CYP2B1,AMPC,GAA}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Hydrolase,"Cytochrome P450 family 2","Cytochrome P450 family 2B","Cytochrome P450 2B1"}

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

> <pathway_reactome>
{Disease,"Diseases of metabolism","Diseases of carbohydrate metabolism","Glycogen storage diseases","Glycogen storage disease type II (GAA)"}

> <broad_targets>
{}

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

> <synonyms>
{Bendazol,621-72-7,621727,2-Benzylbenzimidazole,2Benzylbenzimidazole,2-Benzyl-1H-benzimidazole,2Benzyl1Hbenzimidazole,Dibazol,Dibazole,2-Benzyl-1H-benzo(d)imidazole,2Benzyl1Hbenzo(d)imidazole,2-Benzyl
-1H-benzoimidazole,2Benzyl1Hbenzoimidazole,Bendazole,Tromasedan,Dibasol,2-Benzylbenziminazole,2Benzylbenziminazole,"Bendazol (INN:DCF)","2-Benzyl-1H-1,3-Benzodiazole","2Benzyl1H1,3Benzodiazole",BE,T13
22}

> <pdid>
PD013875

> <targets>
{Dopamine,NO Synthase}

> <classes>
{GPCR/G Protein,Neuroscience,Immunology/Inflammation}

> <pubchem_cids>
{12132}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 10  0  0  1  0            999 V2000
    5.2000    0.0000    0.0000 O   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
    6.5000    0.7500    0.0000 P   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  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  6
  1  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14567

> <plate>
PLATE 003

> <well>
G11

> <supplier_cmpd_name>
Phosphoserine

> <ctcr_id>
12736

> <supplier_cmpd_id>
.

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

> <pd_targets>
{GRM4,GRM8,GRM6,ALDH1A1,CYP1A2,FFP,ALD,GRM7,THRB,BLM,CYP3A4,KDM4E,NFO}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Transcription factor","Epigenetic regulator","Family C G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Transferase,"Nuclear receptor",Eraser,Hydrolase,"Small 
molecule receptor (family C GPCR)","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Lysine demethylase","Neurotransmitter receptor (family C GPCR)","Cytoch
rome P450 family 1A","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 3A","Jumonji domain-containing","Metabotropic glutamate receptor","Cytochrome P450 1A1","Nuclear hormone rec
eptor subfamily 1 group A member 2","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","Metabotropic glutamate receptors","CYP1 family","1A. Thyroid hormone recep
tors","CYP3 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Metabolism of proteins","DNA Repair","Signaling by GPCR","Biological oxidations","Post-translational protein modification","DNA Double-Strand Break Repair","Metaboli
sm of lipids","GPCR downstream signalling","Phase I - Functionalization of compounds",SUMOylation,"Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","G alpha (i) si
gnalling events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Biosynthesis of DHA-derived SPMs",Xenobiotics,"SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Aromatic amines can be N-hydroxyl
ated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CFTR,GRM4,GRM6,GRM7,GRM8,KCNC4,PDPK1,PIM1,PRKACA,PRKCQ,PYGL,PYGM,REG1A,RHO,SERPINB3,SMAD2,TAOK2}

> <broad_moa>
{"membrane integrity inhibitor"}

> <synonyms>
{Tox21_112050_1,Tox211120501,Tox21-112050-1,"Tox21 112050 1",CCG-204968,CCG204968,CS-7902,CS7902,"L-Serine dihydrogen phosphate (ester)","LSerine dihydrogen phosphate (ester)",O-phospho-L-serine,Ophos
phoLserine,Dexfosfoserine,phosphoserine,407-41-0,407410,O-Phosphoserine,OPhosphoserine,L-O-Phosphoserine,LOPhosphoserine,Fosforina,L-SOP,LSOP,L-Phosphoserine,LPhosphoserine,PHOSPHONOSERINE,3-phosphose
rine,3phosphoserine,"L-Serine O-","LSerine O",T1324,T5057,Phosphoserine,O-PHOSPHO-L-SERINE}

> <pdid>
PD002659

> <targets>
{"Amino Acids and Derivatives","NMDA receptor"}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{68841}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 21  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
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -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
    0.0000    1.5000    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
   -5.7073    1.5264    0.0000 C   0  0
   -4.8257    2.7399    0.0000 C   0  0
   -5.4358    4.1102    0.0000 Cl  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  1  0
  3  5  2  0
  2  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 16  1  0
 15 17  1  0
 17 18  2  0
 18  9  1  0
 18 12  1  0
 10 19  2  0
 19  6  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14568

> <plate>
PLATE 003

> <well>
H2

> <supplier_cmpd_name>
Carprofen

> <ctcr_id>
4833

> <supplier_cmpd_id>
.

> <smiles>
CC(C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1

> <pd_targets>
{PTGS2,PTGS1,MAPT,FAAH,C5,KMT2A,MEN1,AMPC,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Secreted protein","Epigenetic regulator",Transporter,Oxidoreductase,Hydrolase,Reader,"Primary active transporter",Bromodomain,"ATP-binding cassette","ABCC subfamily"
}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","Endocannabinoid turnover","ATP-binding cassette transporter family",Cyclooxygenase,"<i>N</i>-Acylethanolamine turnover","ABCC subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Signal Transduction",Hemostasis,"Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR","Platelet activation","signaling and aggregation","Bio
synthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Response to elevated platelet c
ytosolic Ca2+","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","
Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Post NMDA receptor activation events","Peptide ligand-binding receptors","Activation of AMPK downstream of NMDARs
"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{53716-49-7,53716497,"2-(6-Chloro-9H-carbazol-2-yl)propanoic acid","2(6Chloro9Hcarbazol2yl)propanoic acid",Rimadyl,Imadyl,Ridamyl,Carprofene,Carprofeno,Carprofenum,"Carprofene (INN-French)","Carprofen
e (INNFrench)","Carprofenum (INN-Latin)","Carprofenum (INNLatin)","6-Chloro-alpha-methyl-9H-carbazole-2-acetic acid","6Chloroalphamethyl9Hcarbazole2acetic acid","Carprofeno (INN-S","Carprofeno (INNS",
T1325,1502006,Prestw-1261,Carprofen,CARPROFEN}

> <pdid>
PD001437

> <targets>
{Autophagy,COX,FAAH}

> <classes>
{analgesic,antiinflammatory,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{2581}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
   11.9554   -0.0975    0.0000 H   0  3
    9.4554   -0.0975    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    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
   -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
    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
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  9  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  8  1  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14569

> <plate>
PLATE 003

> <well>
H3

> <supplier_cmpd_name>
Nortriptyline hydrochloride

> <ctcr_id>
5327

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"tricyclic antidepressant"}

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

> <pdid>
PD009970

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

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

> <pubchem_cids>
{441358,657214,13468}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 24  0  0  0  0            999 V2000
   10.1995   -3.3789    0.0000 H   0  3
    7.6995   -3.3789    0.0000 Cl  0  5
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   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 N   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
    3.8962   -2.2562    0.0000 C   0  0
    5.1966   -1.5087    0.0000 C   0  0
    5.1995   -0.0087    0.0000 C   0  0
    3.9019    0.7438    0.0000 C   0  0
    2.6014   -0.0038    0.0000 C   0  0
    2.5986   -1.5038    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1892   -6.0097    0.0000 C   0  0
    5.1870   -7.5097    0.0000 C   0  0
    3.8869   -8.2578    0.0000 C   0  0
    2.5890   -7.5060    0.0000 C   0  0
    2.5911   -6.0060    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  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  4 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
  4 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  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14570

> <plate>
PLATE 003

> <well>
H4

> <supplier_cmpd_name>
DL-trihexyphenidyl hydrochloride

> <ctcr_id>
5266

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3

> <pd_targets>
{CHRM1,HRH1,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CHRM2,CHRM4,CHRM3,PMP22,AMPC,BLM,MAPT,CHRM5,SIGMAR1,CYP2D6,TDP1,NFKB1,CYP3A4,TSHR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor","Ion channel","Ligand-gated ion channel","Ionotropic 
glutamate receptor","NMDA receptor","Histamine receptor","Unclassified protein",Enzyme,"Other cytosolic protein",Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cyt
ochrome P450 2D6","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Histamine receptors","Other protein targets",Enzymes,"Sigma receptors","Cytochrome P450","CYP2 family: drug metabolisin
g subset","CYP3 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine receptors","Histamine receptors","Dev
elopmental Biology","DNA Repair","Neuronal System",Disease,Metabolism,"Nervous system development","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Infectious disease","Biolog
ical oxidations","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Ph
ase I - Functionalization of compounds","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Potential therapeutics for
 SARS","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","Acti
vation of AMPK downstream of NMDARs","CYP2E1 reactions","Presynaptic phase of homologous DNA pairing and strand exchange","Immune System","Cytokine Signaling in Immune system","Metabolism of lipids","
Nonhomologous End-Joining (NHEJ)","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Interleukin-1 family signaling","Biosynthesis of DHA-d
erived SPMs","Leishmania parasite growth and survival","Interleukin-1 signaling","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","MAP3K8 (TPL2)-dependen
t MAPK1/3 activation","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Trihexyphenidyl hydrochloride","Benzhexol hydrochloride",52-49-3,52493,Artane,"Trihexyphenidyl HCl","Benzhexol HCL","Artane hydrochloride","Trihexyphenidyl (hydrochloride)",58947-95-8,58947958,"1-Cy
clohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochlor","1Cyclohexyl1phenyl3(piperidin1yl)propan1ol hydrochlor",T1328,SAM002264652,1500592,Prestw-701,"DL-trihexyphenidyl hydrochloride",CPD00005851
5,"TRIHEXYPHENIDYL HYDROCHLORIDE","Trihexyphenidyl-D,L Hydrochloride"}

> <pdid>
PD009627

> <targets>
{}

> <classes>
{anticholinergic,antiparkinsonian}

> <pubchem_cids>
{66007,517300,657317}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 26  0  0  0  0            999 V2000
    8.6252   -3.4275    0.0000 C   0  0
    7.1475   -3.6853    0.0000 C   0  0
    6.6325   -5.0941    0.0000 C   0  0
    6.1841   -2.5345    0.0000 N   0  0
    4.7057   -2.7925    0.0000 C   0  0
    3.7423   -1.6417    0.0000 C   0  0
    2.2638   -1.8997    0.0000 C   0  0
    2.7882   -0.4624    0.0000 C   0  0
    1.8245    0.6871    0.0000 N   0  0
    4.2654   -0.2022    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
    1.7512   -3.3104    0.0000 C   0  0
    0.2741   -3.5716    0.0000 C   0  0
   -0.2382   -4.9814    0.0000 C   0  0
    0.7266   -6.1300    0.0000 C   0  0
    2.2037   -5.8687    0.0000 C   0  0
    2.7160   -4.4589    0.0000 N   0  0
    6.6966   -1.1239    0.0000 C   0  0
    5.7325    0.0252    0.0000 C   0  0
    8.1737   -0.8630    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
  8 10  2  0
  7 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
  7 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
  4 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14571

> <plate>
PLATE 003

> <well>
H5

> <supplier_cmpd_name>
Disopyramide

> <ctcr_id>
3230

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"sodium channel blocker"}

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

> <pdid>
PD002749

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3114}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 30  0  0  1  0            999 V2000
   -1.8778    2.7573    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  3
    0.0000    0.6568    0.0000 C   0  0  2  0  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  1  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0  2  0  0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6599   -2.0832    0.0000 O   0  0
    1.9266   -3.3927    0.0000 C   0  0
    2.6932   -4.6829    0.0000 C   0  0
    1.9623   -5.9928    0.0000 C   0  0
    2.7311   -7.2808    0.0000 C   0  0
    4.2309   -7.2590    0.0000 C   0  0
    4.9619   -5.9492    0.0000 C   0  0
    4.1931   -4.6612    0.0000 C   0  0
    0.4260   -3.4119    0.0000 C   0  0
   -0.3092   -4.7195    0.0000 C   0  0
   -1.8091   -4.7367    0.0000 C   0  0
   -2.5740   -3.4463    0.0000 C   0  0
   -1.8389   -2.1388    0.0000 C   0  0
   -0.3390   -2.1216    0.0000 C   0  0
    8.7619   -0.7614    0.0000 C   0  0
    8.7619   -2.2614    0.0000 S   0  0
    7.4627   -3.0110    0.0000 O   0  0
   10.0612   -3.0110    0.0000 O   0  0
    8.7619   -3.7614    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  6  5  1  6
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 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
 11 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
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
M  CHG  2   2   1  28  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14572

> <plate>
PLATE 003

> <well>
H6

> <supplier_cmpd_name>
Benztropine mesylate

> <ctcr_id>
4750

> <supplier_cmpd_id>
.

> <smiles>
C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW123,"RESTW 123","BENZTROPINE MESYLATE",Cogentin,132-17-2,132172,"132 17 2","Benztropine mesilate","Benztropine methanesulfonate","benzatropine mesylate","Benzatropine mesilate",UNII-WMJ8TL7510,U
NIIWMJ8TL7510,"UNII WMJ8TL7510",Benztropine,S3163,Prestw-1236,"Benztropine mesylate"}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{3246155}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  9 10  0  0  1  0            999 V2000
   -0.8393    0.0000    0.0000 C   0  0  2  0  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
    0.0000    0.6568    0.0000 C   0  0  1  0  0  0
   -0.6568   -0.6386    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
    2.6413   -2.1054    0.0000 O   0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  1  1  0
  5  8  1  0
  8  1  1  0
  3  9  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14573

> <plate>
PLATE 003

> <well>
H7

> <supplier_cmpd_name>
Nortropine

> <ctcr_id>
12004

> <supplier_cmpd_id>
.

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD041626

> <targets>
{mAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{73480}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 17  0  0  0  0            999 V2000
    7.5957    3.5683    0.0000 C   0  0
    6.5937    4.6845    0.0000 C   0  0
    7.0599    6.1103    0.0000 O   0  0
    5.1253    4.3743    0.0000 N   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 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 C   0  0
   -2.5981    1.5000    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 10  1  0
 10 11  2  0
 11  7  1  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14574

> <plate>
PLATE 003

> <well>
H8

> <supplier_cmpd_name>
N-Acetyl-5-hydroxytryptamine

> <ctcr_id>
12697

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)NCCc1c[nH]c2c1cc(cc2)O

> <pd_targets>
{CYP2D6,KDM4E,BLM,HPGD,CYP3A4,CYP1A2,NQO2,MTNR1B,MTNR1A,MAPT,NPSR1,SPR,ALDH1A1,ALD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Other cytosolic protein","Cytochrome P450",Eraser,Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Lysine demethylas
e","Cytochrome P450 family 3","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Jumonji domain-containing","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","Monoamine-derivative receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1"
,"Melatonin receptor","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Catalytic receptors","CYP2 family: drug metabolising s
ubset","1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family","CYP1 family","Melatonin receptors","Neuropeptide S receptor","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO
)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Signal Transduction","Neuronal System",Disease,"Biological oxidations","DNA Double-Strand Break Repair","Metabolism of lipids","Signaling by GPCR","Transmission across Chemic
al Synapses","Infectious disease","Metabolism of vitamins and cofactors","Phase I - Functionalization of compounds","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs
)","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Metabolism of cofactors","Cytochrome P450 - arranged by substrate type","HDR t
hrough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","Activation of NMDA receptors and postsynaptic events","Leish
mania parasite growth and survival","Tetrahydrobiopterin (BH4) synthesis",recycling,"salvage and regulation","Ethanol oxidation",Xenobiotics,"HDR through Homologous Recombination (HRR)","Biosynthesis 
of D-series resolvins","Biosynthesis of maresins","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","CYP2E1 reactions","Homologous DNA Pairing
 and Strand Exchange","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammato
ry cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ACETYL5HYDROXYTRYPTAMIN,N-Acetyl-5-hydroxytryptamine,NAcetyl5hydroxytryptamine,N-acetylserotonin,Nacetylserotonin,1210-83-9,1210839,N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide,N(2(5Hydroxy1Hindol3y
l)ethyl)acetamide,acetylserotonin,Normelatonin,"N-ACETYL SEROTONIN","NACETYL SEROTONIN",O-Demethylmelatonin,ODemethylmelatonin,5-Hydroxy-N-acetyltryptamine,5HydroxyNacetyltryptamine,UNII-P4TO3C82WV,UN
IIP4TO3C82WV,Acetyl-5,Acetyl5,T1354}

> <pdid>
PD001627

> <targets>
{TrkB}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{903}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 11  0  0  0  0            999 V2000
    3.7332   -0.7121    0.0000 N   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 N   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 N   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  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14575

> <plate>
PLATE 003

> <well>
H9

> <supplier_cmpd_name>
Allantoin

> <ctcr_id>
2913

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)NC1NC(=O)NC1=O

> <pd_targets>
{RGS12,TSHR}

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

> <pathway_chembl>
{"Other protein targets",Receptors,"Regulators of G protein Signaling (RGS) proteins","G protein-coupled receptors","R12 family","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR downstream signalling","Leishmania infection","G alpha (i) signalling events","Leishmania parasite growth and survival","A
nti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{}

> <broad_moa>
{cosmetic}

> <synonyms>
{HMS1921I10,HMS2092K16,allantoin,97-59-6,97596,5-Ureidohydantoin,5Ureidohydantoin,Glyoxyldiureide,"1-(2,5-dioxoimidazolidin-4-yl)urea","1(2,5dioxoimidazolidin4yl)urea",Glyoxyldiureid,Allantol,Cordiani
ne,Sebical,Alantan,AVC/Dienestrolcream,"Urea, (2,5-dioxo-4-imidazolidinyl)-","Urea, (2,5dioxo4imidazolidinyl)","Hydantoin, 5-ureido-","Hydantoin, 5ureido",(,T0925,NSC7606,1500801,Prestw-2,"NSC 7606",A
llantoin,ALLANTOIN}

> <pdid>
PD001580

> <targets>
{Endogenous Metabolite,Imidazoline Receptor}

> <classes>
{wound healing agent,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{204}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 12  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
    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  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
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  5  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14576

> <plate>
PLATE 003

> <well>
H10

> <supplier_cmpd_name>
Methyl protocatechuate

> <ctcr_id>
11400

> <supplier_cmpd_id>
.

> <smiles>
COC(=O)c1cc(O)c(O)cc1

> <pd_targets>
{XDH,CA9,CA12,CA2,CA7,CA1,CA14}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Lyase}

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

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Transport of small molecules","Immune System","Metabolism of nucleotides","Cellular responses to stress","Reversible hydration of carbon dioxide",
"O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Nucleobase catabolism","Cellular response to hypoxia","Erythrocytes take up carbon dioxide and release oxygen","Signaling by In
terleukins","Purine catabolism","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signal
ing after Interleukin-12 stimulation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Methyl 3,4-dihydroxybenzoate","Methyl 3,4dihydroxybenzoate",2150-43-8,2150438,"Methyl protocatechuate","3,4-Dihydroxybenzoic acid methyl ester","3,4Dihydroxybenzoic acid methyl ester","Protocatechui
c Acid Methyl Ester","Protocatechuic acid, methyl ester","Benzoic acid, 3,4-dihydroxy-, methyl ester","Benzoic acid, 3,4dihydroxy, methyl ester",MFCD000,T1368}

> <pdid>
PD055619

> <targets>
{Antioxidant}

> <classes>
{oxidation-reduction}

> <pubchem_cids>
{287064}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 24  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  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
    0.0000   -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  1  0  0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0  1  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
    7.7872   -3.6508    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  8  7  1  1
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12  2  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 11  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14577

> <plate>
PLATE 003

> <well>
H11

> <supplier_cmpd_name>
Epiandrosterone

> <ctcr_id>
4082

> <supplier_cmpd_id>
.

> <smiles>
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

> <pd_targets>
{AMPC,SHBG,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,SERPINA6,HSD17B3,GPBAR1,G6PD,KMT2A,MEN1,CYP3A4,AR,SLCO1A1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Ion channel","Membrane receptor",Hydrolase,"Ligand-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor","GABA-A receptor","Small molecule receptor (famil
y A GPCR)","Lipid-like ligand receptor (family A GPCR)","Steroid-like ligand receptor","Epigenetic regulator","Other cytosolic protein",Reader,"Cytochrome P450",Bromodomain,"Cytochrome P450 family 3",
"Cytochrome P450 family 3A","Cytochrome P450 3A4","Transcription factor",Transporter,"Nuclear receptor","Electrochemical transporter","Nuclear hormone receptor subfamily 3","SLC superfamily of solute 
carriers","Nuclear hormone receptor subfamily 3 group C","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bile acid receptor",Enzymes,"Cytochrome P450","CYP3 family","Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Infectious disease","Metabolism of steroids","Fatty acid metabolism","Leishmania infection","Metabolism of steroid hormones","Fatty acyl-CoA biosynthesis","
Leishmania parasite growth and survival","Glucocorticoid biosynthesis","Synthesis of very long-chain fatty acyl-CoAs","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B medi
ated anti-inflammatory cytokines production","Gene expression (Transcription)","RNA Polymerase II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Path
way","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Biosynthesis of maresins","TP53 Regulates Metabolic Genes","Biosynthesis of maresin-like SPMs","Transcriptional regulation
 by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{HSD17B11,IGHG2,SULT2A1}

> <broad_moa>
{}

> <synonyms>
{EPIANDROSTERONE,481-29-8,481298,trans-Androsterone,transAndrosterone,Isoandrosterone,3Beta-hydroxy-5alpha-androstan-17-one,3Betahydroxy5alphaandrostan17one,3beta-Hydroxyetioallocholan-17-one,3betaHyd
roxyetioallocholan17one,epi-andosterone,epiandosterone,"(3beta,5alpha)-3-hydroxyandrostan-17-one","(3beta,5alpha)3hydroxyandrostan17one",5alpha-Androstan-3beta-ol-17-one,5alphaAndrostan3betaol17one,An
drostan-17-,Androstan17,Prestw-440,Epiandrosterone}

> <pdid>
PD000303

> <targets>
{Androgen Receptor,Endogenous Metabolite}

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

> <pubchem_cids>
{441302}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
    7.6943   -0.7539    0.0000 Cl  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 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 S   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
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  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  5  1  0
 18 13  1  0
  3 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14578

> <plate>
PLATE 004

> <well>
A2

> <supplier_cmpd_name>
Promethazine hydrochloride

> <ctcr_id>
11019

> <supplier_cmpd_id>
.

> <smiles>
Cl.CC(CN1c2ccccc2Sc2ccccc12)N(C)C

> <pd_targets>
{ADRA1A,DRD2,HRH4,HRH1,FFP,SLC6A4,CALM,S,SLC22A1,PDR5,LMNA,ADRA1B,REP,HTT,CALM1,SCN1A,SCN2A,SCN3A,ALDH1A1,HTR2A,GMNN,BLM,PMP22,HIF1A,GFER,MAPT,CHRM3,ADRA1D,ADRA2B,DRD3,CHRM4,CRT,PRNP,MTOR,SLC6A2,HRH2,
HTR1A,HTR6,SIGMAR1,ADRA2A,CHRM2,HTR2C,ADRA2C,CHRM5,HTR2B,CHRM1,LPAR4,LPAR6,P2RX1,P2RX2,P2RX3,P2RX4,P2RX5,P2RX6,P2RX7,P2RY1,P2RY10,P2RY11,P2RY12,P2RY13,P2RY14,P2RY2,P2RY4,P2RY8,SCN10A,SCN11A,SCN4A,SCN5
A,SCN7A,SCN8A,SCN9A,KCNA1,KCNA10,KCNA2,KCNA3,KCNA4,KCNA5,KCNA6,KCNAB1,KCNAB2,KCNB1,KCNB2,KCNC1,KCNC2,KCNC3,KCNC4,KCND1,KCND2,KCND3,KCNE1,KCNE2,KCNE3,KCNE4,KCNE5,KCNF1,KCNG1,KCNG2,KCNG3,KCNG4,KCNH1,KCN
H2,KCNH3,KCNH4,KCNH5,KCNH6,KCNH7,KCNH8,KCNQ1,KCNQ2,KCNQ3,KCNQ4,KCNQ5,KCNS1,KCNS3,KCNV1,KCNV2,ALOX15,HSD17B10,CYP1A2,CYP2D6}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Unclassified protein","Other nuclear protein","Ion channel","Transcription factor","Other cytosolic protein","Surface antigen","Family A G protein-coupled rece
ptor",Transferase,"Electrochemical transporter","Voltage-gated ion channel",Oxidoreductase,Kinase,"Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Voltage-gated sodium c
hannel","Protein Kinase","Monoamine receptor","SLC06 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","Atypical protein kinase group","Adrenergic receptor",
"Dopamine receptor","Histamine receptor","Serotonin receptor","Acetylcholine receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily","Cytochrome P450","Cytochrome P450
 family 1","Cytochrome P450 family 2","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Anti-infective targets","Kinases (EC 2.7.x.x)","Sigma receptors",Adrenocepto
rs,"Dopamine receptors","Histamine receptors","SLC6 neurotransmitter transporter family","Viral protein targets","SLC22 family of organic cation and anion transporters","5-Hydroxytryptamine receptors"
,"Acetylcholine receptors (muscarinic)",Atypical,"Monoamine transporter subfamily","Coronavirus (CoV) proteins","Organic cation transporters (OCT)","Phosphatidyl inositol 3' kinase-related kinases (PI
KK) family","FRAP subfamily","Eicosanoid turnover","Cytochrome P450",Lipoxygenases,"CYP1 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System","Transport of small molecules","Cell Cycle","Gene expression (Transcription)",Metabolism,"DNA Repair","Developmental Biology","Cellular responses to ex
ternal stimuli","Protein localization","Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","SLC-mediated transmembrane transport",Mitotic,"RNA Polymerase II Transcription"
,"Biological oxidations","DNA Double-Strand Break Repair","Nervous system development","Cellular responses to stress","Mitochondrial protein import","Disorders of transmembrane transporters","GPCR lig
and binding","Leishmania infection","Neurotransmitter clearance","SARS-CoV Infections","Transport of bile salts and organic acids","metal ions and amine compounds","M Phase","Generic Transcription Pat
hway","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","Homology Directed Repair","EGR2 and SOX10-med
iated initiation of Schwann cell myelination","Cellular response to hypoxia","Axon guidance","SLC transporter disorders","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival
","Serotonin clearance from the synaptic cleft","SARS-CoV-1 Infection","Organic cation/anion/zwitterion transport","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Activation of
 NMDA receptors and postsynaptic events","Ethanol oxidation","G1/S Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Oxygen-dependent proline hydroxylation of 
Hypoxia-inducible Factor Alpha","NCAM signaling for neurite out-growth","Transcriptional Regulation by TP53","Defective SLC6A2 causes orthostatic intolerance (OI)","Potential therapeutics for SARS","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Translation of structural proteins","Organic cation transport","Mitotic Anaphase","SARS-CoV-1 Genom
e Replication and Transcription","Regulation of MECP2 expression and activity","Post NMDA receptor activation events","Activation of the pre-replicative complex","HDR through Homologous Recombination 
(HRR)","NCAM1 interactions","Regulation of TP53 Activity",Adrenoceptors,"Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Maturation of spike protei
n","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Serotonin receptors","Homologous DNA Pa
iring and Strand Exchange","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformati
on","Ras activation upon Ca2+ influx through NMDA receptor","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Metabolism of lipids","Metabolism of ami
no acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate
 type","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"PROMETHAZINE HYDROCHLORIDE",58-33-3,58333,"Promethazine Hcl",Phenergan,"N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine hydrochloride","N,Ndimethyl1(10Hphenothiazin10yl)propan2amine hydrochlor
ide",Fenergan,"Promethazine (hydrochloride)",Diprasine,Diprazin,Fellozine,Pipolfen,Pipolphen,Ro,T0445L,"Promethazine hydrochloride"}

> <pdid>
PD009828

> <targets>
{"¦Á-adrenergic receptor","H1 receptor"}

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

> <pubchem_cids>
{6014}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
    9.0030   -2.6289    0.0000 O   0  0
   11.6016   -2.6289    0.0000 O   0  0
   10.3023   -3.3793    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  2  0
 23 25  2  0
 23 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14579

> <plate>
PLATE 004

> <well>
A3

> <supplier_cmpd_name>
(S)-(+)-Clopidogrel hydrogen sulfate

> <ctcr_id>
16077

> <supplier_cmpd_id>
.

> <smiles>
COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl.OS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(S)-(+)-Clopidogrel bisulfate","(S)-(+)-Clopidogrel hydrogen sulfate",HY-17459,"Clopidogrel (hydrogen sulfate)","Clopidogrel (hydrogen sulfate)"}

> <pdid>

> <targets>
{P2Y Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
.

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14580

> <plate>
PLATE 004

> <well>
A4

> <supplier_cmpd_name>
Theophylline-7-acetic acid

> <ctcr_id>
2112

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 12  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  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
    9.0992    0.7496    0.0000 O   0  0
    7.7999   -1.5000    0.0000 N   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2032    2.9990    0.0000 O   0  0
    2.6053    3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14581

> <plate>
PLATE 004

> <well>
A5

> <supplier_cmpd_name>
Aceglutamide

> <ctcr_id>
11021

> <supplier_cmpd_id>
.

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{N-Acetyl-L-glutamine,NAcetylLglutamine,Aceglutamide,2490-97-3,2490973,"L-Glutamine, N-acetyl-","LGlutamine, Nacetyl",N-Acetylglutamine,NAcetylglutamine,acetyl-l-glutamine,acetyllglutamine,"(S)-2-Acet
amido-5-amino-5-oxopentanoic acid","(S)2Acetamido5amino5oxopentanoic acid",35305-74-9,35305749,Nalpha-Acetyl-L-glutamine,NalphaAcetylLglutamine,Ac-Gln-OH,AcGlnOH,Acetylglutamine,"L-Glutamine, N2-acety
l-","LGlutamine, N2acetyl",N,T0769}

> <pdid>
PD001302

> <targets>
{N-acylamino acid racemase,Autophagy,Endogenous Metabolite}

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

> <pubchem_cids>
{182230}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 27  0  0  0  0            999 V2000
    9.4554   -1.3402    0.0000 Cl  0  0
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    0.7452   -1.5536    0.0000 C   0  0
    1.4899   -2.8569    0.0000 C   0  0
    0.7346   -4.1529    0.0000 C   0  0
   -0.7654   -4.1467    0.0000 C   0  0
   -1.5101   -2.8447    0.0000 C   0  0
   -0.7548   -1.5474    0.0000 C   0  0
   -1.6852   -0.3709    0.0000 C   0  0
   -1.3455    1.0901    0.0000 O   0  0
    0.0086    1.7354    0.0000 C   0  0
   -0.0968    3.2328    0.0000 C   0  0
    1.1460    4.0727    0.0000 C   0  0
    2.4948    3.4164    0.0000 C   0  0
    3.7400    4.2542    0.0000 C   0  0
    5.0886    3.5956    0.0000 C   0  0
    5.1920    2.0992    0.0000 O   0  0
    6.3331    4.4329    0.0000 O   0  0
    2.6008    1.9201    0.0000 C   0  0
    1.3574    1.0791    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  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  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  2  0
 26  8  1  0
 26 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14582

> <plate>
PLATE 004

> <well>
A6

> <supplier_cmpd_name>
Olopatadine hydrochloride

> <ctcr_id>
7838

> <supplier_cmpd_id>
.

> <smiles>
Cl.CN(C)CC\C=C\1c2ccccc2COc3ccc(CC(O)=O)cc13

> <pd_targets>
{HRH1,HRH2,HRH3,S100A1,S100A12,S100B,S100A13,S100A2,LMNA}

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

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

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","Signaling by GPCR","Infectious disease","Innate Immune System","GPCR ligand binding","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rh
odopsin-like receptors)","Leishmania parasite growth and survival","Regulation of TLR by endogenous ligand","Toll Like Receptor 5 (TLR5) Cascade","Amine ligand-binding receptors","Anti-inflammatory re
sponse favouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Histamine receptors","ADORA2B mediated anti-inflammatory cytokines production","TAK1 activates NFkB by pho
sphorylation and activation of IKKs complex","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) 
Reformation"}

> <broad_targets>
{HRH1,S100A1,S100A12,S100A13,S100A2,S100B}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{SCHEMBL122589,AKOS025401378,AC-1339,AC1339,SW197771-3,SW1977713,A807652,T1170,S2494,"Olopatadine hydrochloride","Olopatadine HCl"}

> <pdid>
PD009730

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{21893738}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
   -3.5185  -11.1877    0.0000 C   0  0
   -2.5084  -10.0787    0.0000 N   0  0
   -2.0255   -8.7984    0.0000 C   0  0
   -0.5982   -9.0676    0.0000 C   0  0
    0.3883   -9.9779    0.0000 C   0  0
   -1.1605   -9.4210    0.0000 C   0  0
   -1.6595   -7.7040    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -2.5188   -7.2317    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    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
    4.9133   -4.8441    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  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  2  3
 14 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 16  1  0
 21 13  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14583

> <plate>
PLATE 004

> <well>
A7

> <supplier_cmpd_name>
Tropisetron hydrochloride

> <ctcr_id>
5794

> <supplier_cmpd_id>
.

> <smiles>
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.Cl

> <pd_targets>
{HTR3A,HTR3B,HTR4,CHRNA7,HTR3C,HTR3D,HTR3E,CHRNA4,CHRNB2,CHRM1,CYP3A4,CYP2D6,HTR1A,CHRNA1,CHRNB1,CHRND,CHRNG,MAPT,CHRM5,CHRNA3,SLC6A4,CHRNB4,GLRB,GLRA2,GLRA1,AMPC,SMN1,HTT,LMNA,RECQL,APEX1,MTOR}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Enzyme,"Other cytosolic protein",Transporter,"Epigenetic regulator","Unclassified protein","Other nuclear protein","Ligand-gated ion channel","Family A G protein-cou
pled receptor","Cytochrome P450","Electrochemical transporter",Hydrolase,Reader,Kinase,"5HT3 receptor","Small molecule receptor (family A GPCR)","Nicotinic acetylcholine receptor","Cytochrome P450 fam
ily 3","Cytochrome P450 family 2","SLC superfamily of solute carriers","Glycine receptor","Methyl-lysine/arginine binding protein","Protein Kinase","Monoamine receptor","Nicotinic acetylcholine recept
or alpha subunit","Cytochrome P450 family 3A","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Tudor domain","Atypical protein kinase group","Serotonin receptor","Acetylcholine
 receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Ligand-gated ion channels","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","5-HT<sub>3</sub>
 receptors","5-Hydroxytryptamine receptors","Nicotinic acetylcholine receptors","Acetylcholine receptors (muscarinic)","CYP3 family","CYP2 family: drug metabolising subset","SLC6 neurotransmitter tran
sporter family","Glycine receptors",Atypical,"Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction",Metabolism,"Metabolism of RNA","Gene expression (Transcription)","Cell Cycle","DNA Repair","Transmission across Chemical Synapses","Infectious disease"
,"Signaling by GPCR","Metabolism of lipids","Biological oxidations","Metabolism of non-coding RNA","RNA Polymerase II Transcription",Mitotic,"Base Excision Repair","Neurotransmitter receptors and post
synaptic signal transmission","Leishmania infection","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotransmitter clea
rance","snRNP Assembly","Generic Transcription Pathway","M Phase","Resolution of Abasic Sites (AP sites)","Leishmania parasite growth and survival","Acetylcholine binding and downstream events","Class
 A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Serotonin clearance from the 
synaptic cleft","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional Regulation by TP5
3","Anti-inflammatory response favouring Leishmania parasite infection","Postsynaptic nicotinic acetylcholine receptors","Amine ligand-binding receptors","Biosynthesis of maresins",Xenobiotics,"Post N
MDA receptor activation events","Regulation of MECP2 expression and activity","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Regulation of TP53 Activity","ADORA2B mediated anti-i
nflammatory cytokines production","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions",
"Serotonin receptors","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Re
gulation of TP53 Degradation"}

> <broad_targets>
{GLRA1,GLRA2,GLRB,HTR3A,HTR4}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{"Tropisetron hydrochloride","TROPISETRON HCl",105826-92-4,105826924,"Tropisetron (Hydrochloride)","Tropisetron monohydrochloride",UNII-A19338Q2YO,UNIIA19338Q2YO,CHEBI:77570,A19338Q2YO,"Navoban (TN)",
"3-Tropanylindole-3-carboxylate hydrochloride","3Tropanylindole3carboxylate hydrochloride",MLS001,T1173,SAM001246576,CPD000469156}

> <pdid>
PD013759

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{656664}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 20  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    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 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 Br  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
   -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  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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 11  1  0
 18 19  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14584

> <plate>
PLATE 004

> <well>
A8

> <supplier_cmpd_name>
Bromopride

> <ctcr_id>
2202

> <supplier_cmpd_id>
.

> <smiles>
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC

> <pd_targets>
{CYP2D6,AMPC,CYP1A2,DRD2,RAB9A,HTR4,HTR3A,HTR3B,HTR2A,ADRA1A,ADRA1B,ADRA1D,DRD3,HTR2B,HTR2C,HTR3C,HTR3D,HTR3E,LMNA,ADRA2C,CHRM1,HTR6,ESR2,HTR1A,HTR1B,HTR1D,HTR1F,ADRA2A,ADRA2B,ALB,MPO,ALDH1A1,SLC22A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450",Hydrolase,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrom
e P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Dopamine receptor","Ion channel","Other nuclear protein","Transcription factor","Secrete
d protein",Transporter,"Ligand-gated ion channel","Nuclear receptor",Oxidoreductase,"Electrochemical transporter","5HT3 receptor","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carr
iers","Nuclear hormone receptor subfamily 3 group A","SLC22 family of organic cation and anion transporters","Serotonin receptor","Adrenergic receptor","Acetylcholine receptor","Nuclear hormone recept
or subfamily 3 group A member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP1 family","Dopamine receptors","Ion channels",Transporters,"Ligand-gated ion channels","N
uclear hormone receptors","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic
)","Steroid hormone receptors","SLC22 family of organic cation and anion transporters","3A. Estrogen receptors","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Phase I - Functionalization of compounds","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Class A/1
 (Rhodopsin-like receptors)",Xenobiotics,"Amine ligand-binding receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Dopamine receptors",Disease,"Cell Cycle
","Neuronal System","Immune System","Transport of small molecules","Signaling by Rho GTPases","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Intracellular signaling by second me
ssengers","Metabolism of lipids","Innate Immune System","SLC-mediated transmembrane transport","Rho GTPase cycle","Leishmania infection","M Phase","Neurotransmitter receptors and postsynaptic signal t
ransmission","PIP3 activates AKT signaling","Metabolism of steroids","ROS and RNS production in phagocytes","Transport of bile salts and organic acids","metal ions and amine compounds","RHOBTB GTPase 
Cycle","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Negative regulation of the PI3K/AKT network","Bile acid and bile salt metabolism","Events associated with phagocytoly
tic activity of PMN cells","Ethanol oxidation","Organic cation/anion/zwitterion transport","RHOBTB3 ATPase cycle","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase
",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Recycling of bile acids and salts","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Nucle
ar Envelope (NE) Reassembly",Adrenoceptors,"Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM1,DRD2,HTR3A,HTR3B,HTR4}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{bromopride,4093-35-0,4093350,Artomey,Valopride,Bromoprida,Viaben,"VAL 13081",4-Amino-5-bromo-N-(2-(diethylamino)ethyl)-o-anisamide,4Amino5bromoN(2(diethylamino)ethyl)oanisamide,UNII-75473V2YZK,UNII75
473V2YZK,4-Amino-5-bromo-N-(2-(diethylamino)ethyl)-2-methoxybenzamide,4Amino5bromoN(2(diethylamino)ethyl)2methoxybenzamide,Emepride,75473V2YZK,NCGC00016646-02,NCGC0001664602,CAS-4093,CAS4093,T1175,T10
69,T4616,1503108,Prestw-704,Bromopride,"Metoclopramide hydrochloride",5-Chloro-2-methoxyprocainamide,BROMOPRIDE}

> <pdid>
PD001072

> <targets>
{}

> <classes>
{antiemetic}

> <pubchem_cids>
{2446}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 15  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 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
   -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
   -3.1905    2.6376    0.0000 C   0  0
   -2.1885    3.7539    0.0000 N   0  0
   -4.6581    2.9476    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  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14585

> <plate>
PLATE 004

> <well>
A9

> <supplier_cmpd_name>
Temozolomide

> <ctcr_id>
5602

> <supplier_cmpd_id>
.

> <smiles>
CN1N=Nc2n(cnc2C(N)=O)C1=O

> <pd_targets>
{KMT2A,MEN1}

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

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{MGMT}

> <broad_moa>
{"DNA alkylating agent"}

> <synonyms>
{temozolomide,85622-93-1,85622931,Methazolastone,Temodal,Temodar,Temozolamide,"3-methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide","3methyl4oxo3,4dihydroimidazo(5,1d)(1,2,3,5)tet
razine8carboxamide","Temozolomidum (Latin)","Sch 52365","Temozolodida (Spanish)",Temozolomidum,"CCRG 81045",CCRG-81045,CCRG81045,T1178,362856,S1237,SAM001246636,Prestw-1183,"NSC 362856",Temozolomide,C
PD000466338}

> <pdid>
PD001314

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

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

> <pubchem_cids>
{5394}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 30  0  0  0  0            999 V2000
   11.9444    0.1869    0.0000 O   0  0
    9.4444    0.1869    0.0000 Br  0  5
   -1.8948    4.3802    0.0000 C   0  0
   -2.9996    3.3656    0.0000 N   0  3
   -4.4042    3.8919    0.0000 C   0  0
   -2.9996    0.5981    0.0000 C   0  0
   -1.7408    0.1428    0.0000 C   0  0
   -0.5981    0.5356    0.0000 C   0  0
   -1.1338    1.6158    0.0000 C   0  0
   -2.4550    2.0265    0.0000 C   0  0
   -3.8209    1.2230    0.0000 C   0  0
   -5.2493    0.8035    0.0000 O   0  0
   -4.1780   -0.1875    0.0000 C   0  0
    0.6817   -0.2152    0.0000 O   0  0
    1.9863    0.5268    0.0000 C   0  0
    1.9956    2.0267    0.0000 O   0  0
    3.2816   -0.2313    0.0000 C   0  0
    3.2909    1.2687    0.0000 O   0  0
    4.5863    0.5106    0.0000 C   0  0
    5.9335   -0.1192    0.0000 C   0  0
    6.9444    0.9889    0.0000 C   0  0
    6.2029    2.2928    0.0000 C   0  0
    4.7337    1.9905    0.0000 S   0  0
    3.2723   -1.7320    0.0000 C   0  0
    4.4805   -2.5992    0.0000 C   0  0
    4.0082   -4.0229    0.0000 C   0  0
    2.5082   -4.0136    0.0000 C   0  0
    2.0535   -2.5842    0.0000 S   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
 10  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  6  1  0
 13 11  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 17 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
M  CHG  2   2  -1   4   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14586

> <plate>
PLATE 004

> <well>
A10

> <supplier_cmpd_name>
Tiotropium bromide

> <ctcr_id>
4810

> <supplier_cmpd_id>
.

> <smiles>
O.[Br-].C[N+]1(C)C2CC(CC1C3OC23)OC(=O)C(O)(c4cccs4)c5cccs5

> <pd_targets>
{CHRM4,CHRM3,CHRM5,CHRM2,CHRM1,GPM3}

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

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

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

> <broad_targets>
{CHRM1,CHRM2,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{Tiotropiumbromidehydrate,AKOS015967053,AC-2083,AC2083,T1179,S2547,"Tiotropium bromide","Tiotropium Bromide hydrate"}

> <pdid>
PD014401

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{21893851}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 34  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 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    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
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   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 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    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  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
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  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 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14587

> <plate>
PLATE 004

> <well>
A11

> <supplier_cmpd_name>
Gefitinib

> <ctcr_id>
6466

> <supplier_cmpd_id>
.

> <smiles>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4

> <pd_targets>
{FLT3,EGFR,ERBB2,MAPK9,LCK,SLK,STK10,SBK1,RIPK2,GAK,MKNK1,NLK,HCK,SIK2,MAPK4,PRKD2,PRKD3,LIMK1,PHKG1,TNIK,CAMK2G,KIT,EPHB1,TUBA1A,CSNK1E,STK17B,PIM1,PIM3,MAP4K5,ERBB3,ERBB4,CHEK2,MKNK2,LYN,MYLK2,SRC,S
TK17A,DMPK,IRAK4,AXL,BLK,BRAF,RPS6KA4,EPHA8,TXK,KDR,ABL1,IRAK1,MAP3K3,MAP3K2,MAPK10,MAPK14,HIPK4,ABL2,NUAK2,IRAK3,RET,BACE1,PIP4K2C,DCLK3,EPHA5,CIT,MINK1,CDK7,NORA,FLT4,MET,CAMK2D,PHKG2,ABCB11,LTK,MAP
T,FRK,EPHA6,STK36,EPHA1,MAPK6,MAP3K19,MAP2K5,EPHB4,CSNK1D,DAPK3,TNK2,EPHA3,FGR,PTK6,PRKD1,EPHB6,ULK3,MAP4K4,EPHA7,BRSK1,ABCG2,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein",Transporter,"Other cytosolic protein",Kinase,Protease,Transferase,"Primary active transporter","Protein Kinase","Cysteine protease","Aspartic protea
se","ATP-binding cassette","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","Other protein kinase group","TKL protein kinase group","CAMK protein kinase group","Cystein
e protease CA clan","CK1 protein kinase group","AGC protein kinase group","Aspartic protease AA clan","ABCB subfamily","ABCG subfamily","ABCC subfamily","Tyrosine protein kinase PDGFR family","Tyrosin
e protein kinase EGFR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","STE protein kinase STE20 family","Other protein kinase NKF1 family","TKL protein kinase RIPK famil
y","Other protein kinase NAK family","CAMK protein kinase MAPKAPK family","CAMK protein kinase CAMK1 family","CAMK protein kinase PKD family","TKL protein kinase LISK family","CAMK protein kinase PHk 
family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Eph family","Cysteine protease C1A family","CK1 protein kinase CK1 family","CAMK protein kinase DAPK family","CAMK protein kinase PI
M family","CAMK protein kinase RAD53 family","CAMK protein kinase MLCK family","AGC protein kinase DMPK family","TKL protein kinase IRAK family","Tyrosine protein kinase Axl family","TKL protein kinas
e RAF family","AGC protein kinase RSK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Abl family","STE protein kinase STE11 family","CMGC p
rotein kinase DYRK family","Tyrosine protein kinase Ret family","Aspartic protease A1A subfamily","CAMK protein kinase DCAMK1 family","CMGC protein kinase CDK family","Tyrosine protein kinase Met fami
ly","Tyrosine protein kinase Alk family","Other protein kinase ULK family","STE protein kinase STE7 family","Tyrosine protein kinase Ack family","CMGC protein kinase JNK subfamily","STE protein kinase
 SLK subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase nmo subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase ERK3","TKL protein kinase LIMK subfamily","STE protein 
kinase MSN subfamily","STE protein kinase KHS subfamily","AGC protein kinase GEK subfamily","AGC protein kinase MSK subfamily","STE protein kinase MEKK2","CMGC protein kinase p38 subfamily","CMGC prot
ein kinase HIPK subfamily","CAMK protein kinase NuaK subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase BRSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"Peptidases and proteinases","ATP-binding cassette transporter family","Receptor kinases",
"CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CK1: Casein kinase 1","AGC: C
ontaining PKA",PKG,"PKC families","AA: Aspartic (A) Peptidases","Lipid modifying kinases","ABCB subfamily","ABCG subfamily","ABCC subfamily","TK: Tyrosine kinase","Mitogen-activated protein kinases (M
AP kinases)","STE20 family","Other protein kinases","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","CAMK-like (CAMKL) family","Protein kinase D (PKD) family","Phosphoryla
se kinase (PHK) family","CAMK2 family","Casein kinase 1 (CK1) family","Death-associated kinase (DAPK) family","PIM family","Myosin Light Chain Kinase (MLCK) family","DMPK family","RSK family","STE11 f
amily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","A1: Pepsin","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","DCAMKL family","Cyclin-de
pendent kinase (CDK) family","STE7 family","Receptor tyrosine kinases (RTKs)","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","SLK subfamily","NKF1 family","Receptor interacting protein kinase
 (RIPK) family","Numb-associated kinase (NAK) family","MKN subfamily","nmo subfamily","QIK subfamily","ERK subfamily","LIM domain kinase (LISK) family","MSN subfamily","KHS subfamily","CHK1 subfamily"
,"GEK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","RAF family","MSK subfamily","p38 subfamily","HIPK subfamily","NuaK subfamily","Other DMPK family kinases","CDK7 subfamily","U
nc-51-like kinase (ULK) family","STE20 subfamily","BRSK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","LI
MK subfamily","Type XIII RTKs: Ephrin receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Tec family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor fam
ily","Abl family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Ack family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Immune System",Disease,"Vesicle-mediated transport",Metabolism,"Cellular responses to external stimuli","Neuronal System","Cell Cycle","Gene expression 
(Transcription)","Muscle contraction","Metabolism of proteins","Programmed Cell Death",Hemostasis,"Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Nervous system development","Innate Immu
ne System","Infectious disease","Membrane Trafficking","Signaling by WNT","MAPK family signaling cascades","Metabolism of lipids","Metabolism of carbohydrates","Cellular responses to stress","Transmis
sion across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"RNA Polymerase II Transcription","Cardiac conduction","Cytokine Signaling in 
Immune system","Amyloid fiber formation","Signaling by Rho GTPases","Intracellular signaling by second messengers",Apoptosis,"Signaling by Hedgehog","Abacavir transport and metabolism","Platelet activ
ation","signaling and aggregation","Signaling by Insulin receptor","GPCR downstream signalling","Axon guidance","Toll-like Receptor Cascades","HIV Infection","Neutrophil degranulation","trans-Golgi Ne
twork Vesicle Budding","Signaling by FGFR","Beta-catenin independent WNT signaling","MAPK6/MAPK4 signaling","Sphingolipid metabolism","Glycogen metabolism","Cellular Senescence","Neurotransmitter rece
ptors and postsynaptic signal transmission","Signaling by KIT in disease","Mitotic G2-G2/M phases","FLT3 signaling in disease","Generic Transcription Pathway","Leishmania infection","Signaling by NTRK
s","Ion homeostasis","Signaling by VEGF","Fc epsilon receptor (FCERI) signaling","Signaling by Interleukins","RHO GTPase Effectors","Metabolism of steroids","PIP3 activates AKT signaling","Caspase act
ivation via extrinsic apoptotic signalling pathway","Mitotic G1 phase and G1/S transition","Hedgehog 'on' state","Abacavir transmembrane transport","Response to elevated platelet cytosolic Ca2+","Insu
lin receptor signalling cascade","G alpha (q) signalling events","Semaphorin interactions","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Golgi Associated Vesicle Biogenesis
","Signaling by FGFR4","Ca2+ pathway","Sphingolipid de novo biosynthesis","Glycogen breakdown (glycogenolysis)","Oxidative Stress Induced Senescence","Activation of NMDA receptors and postsynaptic eve
nts","Drug resistance of KIT mutants","EPH-Ephrin signaling","G2/M Transition","Signaling by FLT3 ITD and TKD mutants","Transcriptional Regulation by TP53","Leishmania parasite growth and survival","S
ignaling by NTRK1 (TRKA)","Toll Like Receptor 2 (TLR2) Cascade","VEGFA-VEGFR2 Pathway","Transcriptional regulation by RUNX1","L1CAM interactions","FCERI mediated Ca+2 mobilization","Parasite infection
","Interleukin-1 family signaling","Signaling by ROBO receptors","RET signaling","RHO GTPases activate CIT","HIV Life Cycle","VEGF ligand-receptor interactions","Bile acid and bile salt metabolism","P
TEN Regulation","Caspase activation via Dependence Receptors in the absence of ligand","Negative regulation of the PI3K/AKT network","G1 Phase","Platelet degranulation","IRS-mediated signalling","Gast
rin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Negative re
gulation of FGFR4 signaling","Post NMDA receptor activation events","Dasatinib-resistant KIT mutants","EPHB-mediated forward signaling","Centrosome maturation","STAT5 activation downstream of FLT3 ITD
 mutants","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Signalling to ERKs","Toll Like Receptor TLR6:TLR2 Cascade","RUNX1 regulates transcription 
of genes involved in BCR signaling","Recycling pathway of L1","EPHA-mediated growth cone collapse","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Interleukin-1 signaling","Role of ABL
 in ROBO-SLIT signaling","Late Phase of HIV Life Cycle","VEGF binds to VEGFR leading to receptor dimerization","Synthesis of bile acids and bile salts","Regulation of PTEN stability and activity","Sig
nalling to ERK5",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Cyclin D associated events in G1","PI3K Cascade","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone col
lapse","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Spry regulation of FGF signaling","Nef and signal transduction","CREB1 
phosphorylation through NMDA receptor-mediated activation of RAS signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Expression and D
egradation","FCGR3A-mediated IL10 synthesis","Signalling to RAS","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Prolonged ERK activation events","Long-term potentiation","FCGR3A-mediated pha
gocytosis","Regulation of TP53 Activity through Acetylation","Transcription of the HIV genome","Sema4D mediated inhibition of cell attachment and migration","Synthesis of bile acids and bile salts via
 7alpha-hydroxycholesterol","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MAPK activa
tion","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","p38MAPK events","ARMS-mediated activation","PI5P Regulates TP53 A
cetylation","HIV Transcription Elongation","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing 
HIV-1 Tat"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{15215-EP2298768A1,15215EP2298768A1,Gefitinib,184475-35-2,184475352,Iressa,ZD1839,Irressat,"gefitinib (zd1839)","ZD 1839",ZD-1839,UNII-S65743JHBS,UNIIS65743JHBS,4-(3'-Chloro-4'-fluoroanilino)-7-methox
y-6-(3-morpholinopropoxy)quinazoline,4(3'Chloro4'fluoroanilino)7methoxy6(3morpholinopropoxy)quinazoline,MFCD04307832,CHEMBL939,S65743JHBS,CHEBI:49668,NC,T1181,715055,S1025,3000,Prestw-1270,"NSC 715055
",gefitinib,Gefitinib(Iressa),"Gefitinib (ZD1839)",GEFITINIB}

> <pdid>
PD003385

> <targets>
{EGFR(HER),EGFR}

> <classes>
{"Tyrosine kinase inhibitor","Protein Tyrosine Kinase"}

> <pubchem_cids>
{123631}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 14  0  0  1  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  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    1.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0992    0.7496    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    5.2039    2.9994    0.0000 N   0  3
    5.2070    4.4994    0.0000 C   0  0
    6.5043    3.7469    0.0000 C   0  0
    6.0690    2.4979    0.0000 C   0  0
   11.5999    2.2501    0.0000 Cl  0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  1  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
M  CHG  2  12   1  16  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14588

> <plate>
PLATE 004

> <well>
B2

> <supplier_cmpd_name>
Propionyl-L-carnitine hydrochloride

> <ctcr_id>
12267

> <supplier_cmpd_id>
.

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CRAT}

> <broad_moa>
{"carnitine palmitoyltransferase inhibitor"}

> <synonyms>
{1979366,"Levocarnitine propionate hydrochloride",119793-66-7,119793667,Dromos,"(R)-Propionyl Carnitine Chloride","(R)Propionyl Carnitine Chloride","Propionyl-L-Carnitine hydrochloride","PropionylLCar
nitine hydrochloride",UNII-12FW2YBF04,UNII12FW2YBF04,"ST 261","Levocarnitine propionate (hydrochloride)",12FW2YBF04,"Propionyl L-carnitine hydrochl","Propionyl Lcarnitine hydrochl",T1182,"Propionyl-L-
carnitine hydrochloride"}

> <pdid>
PD028732

> <targets>
{H1 receptor,Others}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuroscience,Others}

> <pubchem_cids>
{157836}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    9.5862   -3.2909    0.0000 C   0  0
    8.1609   -2.8234    0.0000 C   0  0
    7.8525   -1.3573    0.0000 N   0  0
    8.8523   -0.2390    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    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 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
   -1.2990    0.7500    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
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 N   0  0
    1.2985    3.7517    0.0000 O   0  0
   -0.0007    4.5008    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  3  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  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
 14 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14589

> <plate>
PLATE 004

> <well>
B3

> <supplier_cmpd_name>
Sulpiride

> <ctcr_id>
2109

> <supplier_cmpd_id>
.

> <smiles>
CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O

> <pd_targets>
{CA9,DRD2,CYP1A2,CYP2D6,DRD4,DRD3,CA2,CA1,CYNT,NCE103,1272966,DRD1,DRD5,CA12,CA5A,BLM,CA7,CA3,CA6,CA15,MAPT,CA4,MTCA1,CA5B,MTCA2,ADRA2A,HTR2A,HTR2B,HTR2C,RORC,LMNA,MPO,TSHR,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Lyase,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P45
0 family 2","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Dopamine receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Adrenergic receptor","Transcription factor","O
ther nuclear protein","Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor"
,"Serotonin receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","G protein-coupled receptors","Cytochrome P450","Dopamine receptors","CYP1 family","CYP2 family: drug metabolising subset",Adrenoceptors,"Nuclear hormone recep
tors","1.-.-.- Oxidoreductases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Signal Transduction",Metabolism,"Transport of small molecules","Immune System","DNA Repair","Neuronal System","Cellular responses to stress","Signaling by GP
CR","Biological oxidations","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","DNA Double-Strand Break Repair","Transmission across Chemi
cal Synapses","Cellular response to hypoxia","GPCR ligand binding","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Homo
logy Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of gene expression by Hypoxia-inducible Factor","Class A/1 (Rhodopsin-like receptors)","Cytochrome P
450 - arranged by substrate type","Interleukin-12 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events"
,"Amine ligand-binding receptors",Xenobiotics,"Interleukin-12 signaling","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Dopamine receptors","Aromatic amines can b
e N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Homologous DNA Pairing and Strand Exchange","Activ
ation of AMPK downstream of NMDARs",Adrenoceptors,"Presynaptic phase of homologous DNA pairing and strand exchange","Gene expression (Transcription)","Cell Cycle",Disease,"RNA Polymerase II Transcript
ion",Mitotic,"Innate Immune System","Infectious disease","Generic Transcription Pathway","M Phase","ROS and RNS production in phagocytes","Leishmania infection","Transcriptional regulation by RUNX3","
Mitotic Metaphase and Anaphase","Events associated with phagocytolytic activity of PMN cells","Leishmania parasite growth and survival","RUNX3 Regulates Immune Response and Cell Migration","Mitotic An
aphase","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelop
e (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW5,sulpiride,15676-16-1,15676161,Sulpyrid,Sulpirid,Aiglonyl,Dolmatil,Dogmatil,(+/-)-Sulpiride,(+/)Sulpiride,Dobren,Guastil,(RS)-(+/-)-sulpiride,(RS)(+/)sulpiride,Dogmatyl,Mirbanil,Misulvan,Sursum
id,Abilit,Eglonyl,Meresa,Miradol,Neogama,Omperan,Splotin,Coolspan,Pyrkappl,Sernevin,N-((1-ethy,N((1ethy,T1211,T1201,Prestw-56,Levosulpiride,Sulpiride}

> <pdid>
PD000494

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5355}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  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 C   0  0
   -1.2990    0.7500    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 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -4.9546    1.9903    0.0000 O   0  0
   -3.9492    0.8772    0.0000 C   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  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  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 12 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_L2600_Neuronal signaling compound library

> <id>
14590

> <plate>
PLATE 004

> <well>
B4

> <supplier_cmpd_name>
Rofecoxib

> <ctcr_id>
3968

> <supplier_cmpd_id>
.

> <smiles>
C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3

> <pd_targets>
{PTGS2,PTGS1,ALDH1A1,MT-CO2,ABCB11,PTGER2,PTGER3,IMPA1,ELN}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor","Structural protein",Oxidoreductase,"Primary active transporter",Protease,"Family A G protein-coupled receptor",Hydrolase,"Oxidoreduction-driven transporters","
Cysteine protease","ATP-binding cassette","Small molecule receptor (family A GPCR)","Cysteine protease CA clan","ABCB subfamily","Lipid-like ligand receptor (family A GPCR)","Cysteine protease C1A fam
ily","Prostanoid receptor"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Eicosanoid turnover","ATP-binding cassette transporter family","G protein-coupled receptors","Inositol phosphate turnover",Cyclooxygenase,"ABCB subfamily","Prostanoid 
receptors","Inositol monophosphatase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Signal Transduction","Extracellular matrix organization","Metabolism of lipids","Biological oxidations","RNA Polymerase II Transcription","Infect
ious disease","Signaling by GPCR","Inositol phosphate metabolism","Elastic fibre formation","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Phase I - Functionaliza
tion of compounds","Generic Transcription Pathway","Metabolism of steroids","Leishmania infection","GPCR ligand binding","Synthesis of IP2",IP,"and Ins in the cytosol","Molecules associated with elast
ic fibres","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Ethanol oxidation","Transcriptional Regulation by TP53","Bile acid and bile salt metabolism","Leishmania parasite growth an
d survival","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","TP53 Regulates Metabolic Genes","Synthesis of bile acids and 
bile salts","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B m
ediated anti-inflammatory cytokines production","Prostanoid ligand receptors"}

> <broad_targets>
{ELN,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{rofecoxib,162011-90-7,162011907,Vioxx,Ceoxx,"MK 966",4-(4-(Methylsulfonyl)phenyl)-3-phenylfuran-2(5H)-one,4(4(Methylsulfonyl)phenyl)3phenylfuran2(5H)one,4-(4-(methylsulfonyl)phenyl)-3-phenylfuran-2(5
H)-one,4(4(methylsulfonyl)phenyl)3phenylfuran2(5H)one,MK-966,MK966,"MK 0966",MK-0966,MK0966,4-(4-(methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone,4(4(methylsulfonyl)phenyl)3phenyl2(5H)furanone,UNII-0QT
W8Z,UNII0QTW8Z,T1185,SAM001246617,1504235,Prestw-1336,Rofecoxib,CPD000466331,ROFECOXIB}

> <pdid>
PD002879

> <targets>
{COX2}

> <classes>
{"COX2 inhibitor",antiinflammatory,antiarthritic}

> <pubchem_cids>
{5090}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 19  0  0  1  0            999 V2000
   11.4936   -2.0085    0.0000 Cl  0  5
    5.1889   -6.0106    0.0000 C   0  0
    3.8914   -5.2578    0.0000 C   0  0
    3.8937   -3.7570    0.0000 N   0  0
    5.1963   -3.0116    0.0000 C   0  0
    6.4929   -3.7658    0.0000 C   0  0
    2.5955   -3.0038    0.0000 C   0  0
    1.2951   -3.7514    0.0000 O   0  0
    2.5978   -1.5030    0.0000 C   0  0  2  0  0  0
    3.9823   -1.5719    0.0000 C   0  0
    3.2345   -0.2716    0.0000 C   0  0  2  0  0  0
    3.2075    1.2189    0.0000 C   0  0
    4.4919    1.9936    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
    8.9936   -2.0085    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11  9  1  0
 11 12  1  1
 12 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  2  0
 19 14  1  0
M  CHG  2   1  -1  20   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14591

> <plate>
PLATE 004

> <well>
B5

> <supplier_cmpd_name>
Milnacipran hydrochloride

> <ctcr_id>
1874

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2.[H+]

> <pd_targets>
{SLC6A4,SLC6A3,SLC6A2,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,MAPK1,KDM4E,CYP2D6,NET}

> <pathway_gtopdb>
{Transporter,"Ion channel","Electrochemical transporter","Ligand-gated ion channel","SLC superfamily of solute carriers","Ionotropic glutamate receptor","SLC06 neurotransmitter transporter family","NM
DA receptor",Enzyme,"Epigenetic regulator",Kinase,Eraser,"Cytochrome P450","Protein Kinase","Lysine demethylase","Cytochrome P450 family 2","CMGC protein kinase group","Jumonji domain-containing","Cyt
ochrome P450 family 2D","CMGC protein kinase MAPK family","Cytochrome P450 2D6","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily",Enzymes,"Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Cytochrome
 P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"Transmission across Chemical Synapses","Disorders of transmembrane transporters","Neurotransmitter clearance","SLC transporter disorders","Serotonin clearance from the syna
ptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Immune System",Metabolism,"Innate Immune System","Biological oxida
tions","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","MyD88 cascade initiated on plasma 
membrane",Xenobiotics,"MAP kinase activation","CYP2E1 reactions","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC6A2,SLC6A4}

> <broad_moa>
{"serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{"Milnacipran hydrochloride","Milnacipran HCl",101152-94-7,101152947,"101152 94 7",Savella,Milnacipran,"Milnacipran (hydrochloride)","F 2207",175131-61-0,175131610,"175131 61 0","(1R-cis)-Milnacipran 
Hydrochloride","(1Rcis)Milnacipran Hydrochloride","(1Rcis)Milnacipran Hydrochl",T2594,SAM001247035,Levomilnacipran,CPD000449266}

> <pdid>
PD009171

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{55480,67108486,163701}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
    8.9458   -3.5622    0.0000 Na  0  3
    6.2966   -4.8284    0.0000 C   0  0
    4.8054   -4.6666    0.0000 N   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5250   -7.2514    0.0000 S   0  0
    5.1307   -8.6237    0.0000 O   0  5
    3.6396   -8.4623    0.0000 O   0  0
    6.0162   -7.4132    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2566    0.5871    0.0000 C   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
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  2  0
  3  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 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 17  1  0
M  CHG  2   1   1   6  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14592

> <plate>
PLATE 004

> <well>
B6

> <supplier_cmpd_name>
Analgin

> <ctcr_id>
4153

> <supplier_cmpd_id>
.

> <smiles>
[Na+].CN(C[S]([O-])(=O)=O)C1=C(C)N(C)N(C1=O)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{dipyrone,"Metamizole sodium",Analgin,Methampyrone,68-89-3,68893,Novalgin,Methylmelubrin,Neomelurbrin,Algocalmin,sulpyrine,Novalgetol,Optalgin,Pyralgin,Sulpyrin,Narone,Algopyrine,Farmolisina,Nevralgin
a,Novamidazophen,Novaminsulfone,Pharmalgine,Alginodia,T1191,T3272,T1191L,1503298,Prestw-713,"Metamizole magnesium",Dipyron,DIPYRONE,Dipyrone}

> <pdid>

> <targets>
{}

> <classes>
{analgesic,antipyretic}

> <pubchem_cids>
{522325}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 Cl  0  0
    3.8999   -0.7576    0.0000 C   0  0
    3.9051    0.7424    0.0000 Cl  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 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    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
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    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
  8 10  1  0
 10 11  2  0
 11  5  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 12  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14593

> <plate>
PLATE 004

> <well>
B7

> <supplier_cmpd_name>
Mitotan

> <ctcr_id>
3465

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{CYP11A1,CYP11B1,ESR1}

> <broad_moa>
{"antineoplastic agent"}

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

> <pdid>
PD002550

> <targets>
{Apoptosis}

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

> <pubchem_cids>
{4211}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 36 36  0  0  0  0            999 V2000
    2.5866   -7.5059    0.0000 C   0  0
    2.5902   -6.0059    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   -3.0076    0.0000 O   0  0
    5.1958   -1.5068    0.0000 C   0  0
    6.4961   -0.7590    0.0000 O   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.8976    0.7463    0.0000 C   0  0
    2.5985    1.4963    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    3.9017    3.7453    0.0000 C   0  0
    1.2995    0.7463    0.0000 C   0  0
   -0.0018    1.4940    0.0000 O   0  0
   -1.2998    0.7422    0.0000 C   0  0
    1.2995   -0.7537    0.0000 C   0  0
    0.0013   -1.5068    0.0000 O   0  0
    0.0034   -3.0068    0.0000 C   0  0
    2.5986   -1.5037    0.0000 C   0  0
    2.5693   -4.4875    0.0000 N   0  0
    2.5745   -2.9875    0.0000 C   0  0
    1.2675   -5.2326    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1863   -7.5109    0.0000 C   0  0
    6.4838   -8.2636    0.0000 C   0  0
    7.7844   -7.5162    0.0000 C   0  0
    7.7875   -6.0162    0.0000 C   0  0
    6.4900   -5.2636    0.0000 C   0  0
   11.5875   -0.3821    0.0000 O   0  0
   11.5875   -1.8821    0.0000 C   0  0
   10.2882   -2.6317    0.0000 O   0  0
   12.8875   -2.6321    0.0000 C   0  0
   14.1874   -1.8821    0.0000 C   0  0
   14.1889   -0.3813    0.0000 C   0  0
   12.8903    0.3696    0.0000 O   0  0
   15.4881    0.3683    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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  8  1  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
  3 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
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14594

> <plate>
PLATE 004

> <well>
B8

> <supplier_cmpd_name>
Trimebutine maleate

> <ctcr_id>
534

> <supplier_cmpd_id>
.

> <smiles>
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate maleate","2(Dimethylamino)2phenylbutyl 3,4,5trimethoxybenzoate maleate","Trimebutine maleate",34140-59-5,34140595,"Trimebutine (maleate)","Tr
imebutine maleate salt",Polibutin,UNII-DKM38HXX5A,UNIIDKM38HXX5A,UNII-H4XZJ9GX7T,UNIIH4XZJ9GX7T,Debridat,DKM38HXX5A,H4XZJ9GX7T,SMR000058893,MLS00,T1197,SAM001246747,1505011,CPD000471622,"TRIMEBUTINE M
ALEATE"}

> <pdid>

> <targets>
{}

> <classes>
{"opiod receptor agonist",antispasmodic}

> <pubchem_cids>
{5282423,5388977}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 36 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 N   0  0
   -2.5981   -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 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 N   0  0
   -7.8029    2.9887    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    0.7341    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
    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
    2.5925    6.0081    0.0000 N   0  3
    2.5879    7.5081    0.0000 O   0  0
    3.8940    5.2624    0.0000 O   0  5
    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
    6.3982    3.0043    0.0000 Cl  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
  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  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
  4 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
 25 29  1  0
 29 30  2  0
 29 31  1  0
  3 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
M  CHG  2  29   1  31  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14595

> <plate>
PLATE 004

> <well>
B9

> <supplier_cmpd_name>
Nicardipine hydrochloride

> <ctcr_id>
7027

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{ADORA3}

> <broad_moa>
{"calcium channel blocker"}

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

> <pdid>
PD009884

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{41114}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 21  0  0  0  0            999 V2000
    5.1965   -1.5117    0.0000 C   0  0
    3.8999   -0.7576    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
    2.5951   -3.0039    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    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
    7.7905   -6.0071    0.0000 O   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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 11 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_L2600_Neuronal signaling compound library

> <id>
14596

> <plate>
PLATE 004

> <well>
B10

> <supplier_cmpd_name>
Diethylstilbestrol

> <ctcr_id>
1555

> <supplier_cmpd_id>
.

> <smiles>
CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2

> <pd_targets>
{KMT2A,HSD17B10,ESRRA,ESRRG,ESR1,ESR2,LMNA,TSHR,USP2,GALE,ESRRB,MAPT,NPSR1,MAPK14,ATP2A1,CA1,AOX1,ADRA1A,RORC,LEF,ALOX15,PGR,AR,HIF1A,FTL,CA2,ALDH1A1,MAPK1,CYP3A4,SLC6A2,HTR6,SLC6A4,TBXAS1,ACHE,ADORA1
,ADORA2A,CHRM1,OPRD1,OPRK1,OPRM1,FYN,NR1I2,ADRA2B,ADRA2C,SLC6A3,NR3C1,HTR2A,HTR2C,ADRA1D,ADRA2A,ADRB1,DRD3,AVPR1A,ADORA3,CYSLTR1,HTR2B,DRD2,CHRM3,TACR2,ABCG2,PTGS1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Transcription factor","Other nuclear protein","Membrane receptor","Other cytosolic protein",Transporter,"Unclassified protein",Reader,Oxidoreductase,"Nuclear receptor",
"Family A G protein-coupled receptor",Protease,Isomerase,Kinase,"Primary active transporter",Lyase,"Cytochrome P450","Electrochemical transporter",Hydrolase,Bromodomain,"Nuclear hormone receptor subfa
mily 3","Peptide receptor (family A GPCR)","Cysteine protease","Protein Kinase","P-type ATPase","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Metallo protease","Cyt
ochrome P450 family 3","SLC superfamily of solute carriers","Cytochrome P450 family 5","ATP-binding cassette","Nuclear hormone receptor subfamily 3 group B","Nuclear hormone receptor subfamily 3 group
 A","Glycohormone receptor","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Calcium ATPase","Monoamine receptor","Nuclear hormone receptor subfamily 1
 group F","Metallo protease MAE clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","Cytochrome P450 family 5A","Nucleotide-lik
e receptor (family A GPCR)","TK protein kinase group","Nuclear hormone receptor subfamily 1 group I","Lipid-like ligand receptor (family A GPCR)","ABCG subfamily","Nuclear hormone receptor subfamily 3
 group B member 1","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Cysteine pro
tease C19 family","Nuclear hormone receptor subfamily 3 group B member 2","Neuropeptide receptor","CMGC protein kinase MAPK family","Adrenergic receptor","Nuclear hormone receptor subfamily 1 group F 
member 3","Metallo protease M34 family","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 3A4","Serotonin receptor","Cyto
chrome P450 5A1","Adenosine receptor","Acetylcholine receptor","Opioid receptor","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor 
subfamily 3 group C member 1","Dopamine receptor","Vasopressin and oxytocin receptor","Leukotriene receptor","Neurokinin receptor","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK1","Tyros
ine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","Nuclear hormone receptors","G protein-coupled receptors","Peptidases and proteinases","Kinases (EC 2.7.x.x)","P-type ATPases","Carbonic a
nhydrases","Eicosanoid turnover","Cytochrome P450","SLC superfamily of solute carriers","Acetylcholine turnover","Catalytic receptors","ATP-binding cassette transporter family","2.1.1.43 Histone methy
ltransferases (HMTs)","3B. Estrogen-related receptors","Steroid hormone receptors","Glycoprotein hormone receptors","CA: Cysteine (C) Peptidases","Neuropeptide S receptor","CMGC: Containing CDK",MAPK,
GSK3,"CLK families","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases",Adrenoceptors,"1F. Retinoic acid-related orphans",Lipoxygenases,"CYP3 family","SLC6 neurotransmitter transporter family","5-Hydroxytry
ptamine receptors",CYP5,"CYP7 and CYP8 families","Adenosine receptors","Acetylcholine receptors (muscarinic)","Opioid receptors","Receptor kinases","1I. Vitamin D receptor-like receptors","Dopamine re
ceptors","Vasopressin and oxytocin receptors","Leukotriene receptors","Tachykinin receptors","ABCG subfamily",Cyclooxygenase,"3A. Estrogen receptors","C19: Ubiquitin-specific protease","Mitogen-activa
ted protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily","TK: Tyrosine kinase","p38 subfamily","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Src fa
mily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Cell Cycle",Disease,"Neuronal System","Immune System",Hemostasis,"Cellular responses to external stimuli","Vesicle-mediated transpo
rt","Transport of small molecules","Metabolism of proteins","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Intracellular signaling by second messengers",Mitotic,"Infect
ious disease","Diseases of metabolism","Transmission across Chemical Synapses","Innate Immune System","Platelet homeostasis","Cytokine Signaling in Immune system","Metabolism of vitamins and cofactors
","Signaling by GPCR","Metabolism of lipids","Cellular responses to stress","Membrane Trafficking","O2/CO2 exchange in erythrocytes","Biological oxidations","Disorders of transmembrane transporters","
Post-translational protein modification","Abacavir transport and metabolism","Generic Transcription Pathway","Branched-chain amino acid catabolism","PIP3 activates AKT signaling","M Phase","Leishmania
 infection","Diseases of glycosylation","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Platelet calcium homeostasis","Signaling by Interleukins","Meta
bolism of water-soluble vitamins and cofactors","GPCR ligand binding","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia
","trans-Golgi Network Vesicle Budding","Erythrocytes take up carbon dioxide and release oxygen","Phase I - Functionalization of compounds","SLC transporter disorders","Neurotransmitter clearance","Ph
ospholipid metabolism","GPCR downstream signalling","HIV Infection",SUMOylation,"Abacavir transmembrane transport","Fatty acid metabolism","Transcriptional regulation by RUNX1","Transcriptional regula
tion by RUNX2","Nuclear Receptor transcription pathway","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Transcriptional Regula
tion by TP53","Diseases associated with glycosylation precursor biosynthesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Reduction of cytosolic Ca++ 
levels","Interleukin-12 family signaling","Vitamins B6 activation to pyridoxal phosphate","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Uptake and function of anthrax t
oxins","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","Biosynthesis of DHA-deri
ved SPMs","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Glycerophospholipid biosynthesis","Transc
riptional Regulation by MECP2","G alpha (i) signalling events","Host Interactions of HIV factors","SUMO E3 ligases SUMOylate target proteins","Defective SLC6A3 causes Parkinsonism-dystonia infantile (
PKDYS)","FOXO-mediated transcription","Arachidonic acid metabolism","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Regulation of RUNX2 expression and activity
",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor mediated transcription","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","R
egulation of TP53 Activity","Defective GALE can cause Epimerase-deficiency galactosemia (EDG)","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Interleukin-12 signa
ling","Amine ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","RUNX2 regulates bone development","Biosynthesis of maresins",Eicosanoids,"Syn
thesis of PC","Nucleotide-like (purinergic) receptors","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Opioid Signalling","The role of Nef in HIV-1 replication an
d disease pathogenesis","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of Prostaglandins (PG) and Thromboxanes (TX
)","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Activation of AMPK downstream of NMDARs","MAP kinase ac
tivation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation",Adrenoceptors,"Biosynthesis of DPAn-3-derived protectins and resolvins","RUNX2 regulates osteoblast diffe
rentiation","Biosynthesis of maresin-like SPMs","Adenosine P1 receptors","Muscarinic acetylcholine receptors","G-protein activation","Nef and signal transduction","Serotonin receptors","Dopamine recep
tors","Vasopressin-like receptors","LTC4-CYSLTR mediated IL4 production","Tachykinin receptors bind tachykinins","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAP
K targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ESR1,ESR2,ESRRB,ESRRG}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Palestrol,Stilbetin,diethylstilbestrol,56-53-1,56531,Stilbestrol,Stilboestrol,Distilbene,Agostilben,Estrobene,Estromenin,Stilboestroform,Antigestil,Synestrin,Vagestrol,Fonatol,Diethylstilbesterol,Men
ostilbeen,Oestrogenine,Oestromensyl,Oestromienin,St,T1216,1500244,Prestw-756,Diethylstilbestrol,DIETHYLSTILBESTROL}

> <pdid>
PD002375

> <targets>
{Estrogen Receptor/ERR}

> <classes>
{estrogen,Others}

> <pubchem_cids>
{448537}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14597

> <plate>
PLATE 004

> <well>
B11

> <supplier_cmpd_name>
Aminopar

> <ctcr_id>
1815

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 34  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   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  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  2  0  0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
   16.7973   -1.8762    0.0000 C   0  0
   15.4982   -1.1262    0.0000 C   0  0
   15.4982    0.3738    0.0000 C   0  0
   16.7964    1.1269    0.0000 N   0  0
   16.7943    2.6277    0.0000 C   0  0
   15.4926    3.3733    0.0000 N   0  0
   15.4874    4.8733    0.0000 C   0  0
   16.7839    5.6278    0.0000 C   0  0
   18.0855    4.8823    0.0000 C   0  0
   18.0907    3.3823    0.0000 C   0  0
   19.3946    2.6391    0.0000 C   0  0
   19.4025    1.1391    0.0000 O   0  0
   20.6899    3.3955    0.0000 O   0  0
   14.1992    1.1238    0.0000 C   0  0
   12.9001    0.3738    0.0000 C   0  0
   12.9001   -1.1262    0.0000 C   0  0
   14.1992   -1.8762    0.0000 C   0  0
   14.1992   -3.3770    0.0000 C   0  0
   12.9006   -4.1279    0.0000 F   0  0
   15.4985   -4.1266    0.0000 F   0  0
   14.1999   -4.8770    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  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 18  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 16 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 15  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14598

> <plate>
PLATE 004

> <well>
C2

> <supplier_cmpd_name>
Flunixin meglumin

> <ctcr_id>
1863

> <supplier_cmpd_id>
.

> <smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FLUNIXIN MEGLUMINE",42461-84-7,42461847,"Flunixin meglumin",Banamine,"Sch 14714 meglumine",Flumeglumine,Flunixin-S,FlunixinS,"Flunixin N-methylglucanine","Flunixin Nmethylglucanine","Flunixin (meglu
mine)",UNII-8Y3JK0JW3U,UNII8Y3JK0JW3U,8Y3JK0JW3U,CHEBI:76144,"Banamine (Veterinary)",SMR000875279,T1209,1505113}

> <pdid>

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{91885371,39212}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 28  0  0  0  0            999 V2000
    2.6000   -1.5000    0.0000 N   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
    3.9000    0.7500    0.0000 C   0  0
    5.1992    0.0004    0.0000 O   0  0
    1.2761   -0.7669    0.0000 C   0  0
    1.2773   -2.2669    0.0000 O   0  0
   16.7947   -4.0542    0.0000 O   0  0
   17.4024   -2.6828    0.0000 C   0  0
   18.8940   -2.5239    0.0000 O   0  0
   16.5192   -1.4725    0.0000 C   0  0
   16.9827   -0.0459    0.0000 C   0  0
   15.7692    0.8357    0.0000 C   0  0
   14.5557   -0.0459    0.0000 N   0  0
   15.0192   -1.4725    0.0000 C   0  0
   13.8077   -2.3536    0.0000 C   0  0
   12.5942   -1.4719    0.0000 C   0  0
   13.0577   -0.0453    0.0000 C   0  0
   12.1751    1.1654    0.0000 C   0  0
   12.7835    2.5365    0.0000 O   0  0
   10.6827    1.0071    0.0000 C   0  0
    9.7973    2.2180    0.0000 C   0  0
    8.3060    2.0567    0.0000 C   0  0
    7.7000    0.6846    0.0000 C   0  0
    8.5853   -0.5263    0.0000 C   0  0
   10.0766   -0.3650    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  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  1  0
 16 12  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 15  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14599

> <plate>
PLATE 004

> <well>
C3

> <supplier_cmpd_name>
Toradol

> <ctcr_id>
4162

> <supplier_cmpd_id>
.

> <smiles>
NC(CO)(CO)CO.OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3

> <pd_targets>
{CDC42,RAC1}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW92,Lixidol,Acular,Dolac,CHEBI:6130,HMS3649A22,AKOS015961616,AC-23357,AC23357,A838010,"Ketorolac tromethamine","Ketorolac tris salt",74103-07-4,74103074,Toradol,"Ketorolac (tromethamine salt)","A
cular LS","Ketorolac tromethamine salt","Acular PF",Acuvail,Ketorolac,T1212,SAM001246596,1503925,Prestw-929,CPD000058461,"KETOROLAC TROMETHAMINE"}

> <pdid>
PD010012

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{45357356,84003}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    9.5862   -3.2909    0.0000 C   0  0
    8.1609   -2.8234    0.0000 C   0  0
    7.8525   -1.3573    0.0000 N   0  0
    8.8523   -0.2390    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    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 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
   -1.2990    0.7500    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
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 N   0  0
    1.2985    3.7517    0.0000 O   0  0
   -0.0007    4.5008    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  3  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  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
 14 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14600

> <plate>
PLATE 004

> <well>
C4

> <supplier_cmpd_name>
Levosulpiride

> <ctcr_id>
2109

> <supplier_cmpd_id>
.

> <smiles>
CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O

> <pd_targets>
{CA9,DRD2,CYP1A2,CYP2D6,DRD4,DRD3,CA2,CA1,CYNT,NCE103,1272966,DRD1,DRD5,CA12,CA5A,BLM,CA7,CA3,CA6,CA15,MAPT,CA4,MTCA1,CA5B,MTCA2,ADRA2A,HTR2A,HTR2B,HTR2C,RORC,LMNA,MPO,TSHR,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Lyase,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P45
0 family 2","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Dopamine receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Adrenergic receptor","Transcription factor","O
ther nuclear protein","Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor"
,"Serotonin receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Carbonic anhydrases","G protein-coupled receptors","Cytochrome P450","Dopamine receptors","CYP1 family","CYP2 family: drug metabolising subset",Adrenoceptors,"Nuclear hormone recep
tors","1.-.-.- Oxidoreductases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Signal Transduction",Metabolism,"Transport of small molecules","Immune System","DNA Repair","Neuronal System","Cellular responses to stress","Signaling by GP
CR","Biological oxidations","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","DNA Double-Strand Break Repair","Transmission across Chemi
cal Synapses","Cellular response to hypoxia","GPCR ligand binding","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleukins","Homo
logy Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of gene expression by Hypoxia-inducible Factor","Class A/1 (Rhodopsin-like receptors)","Cytochrome P
450 - arranged by substrate type","Interleukin-12 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events"
,"Amine ligand-binding receptors",Xenobiotics,"Interleukin-12 signaling","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Dopamine receptors","Aromatic amines can b
e N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Homologous DNA Pairing and Strand Exchange","Activ
ation of AMPK downstream of NMDARs",Adrenoceptors,"Presynaptic phase of homologous DNA pairing and strand exchange","Gene expression (Transcription)","Cell Cycle",Disease,"RNA Polymerase II Transcript
ion",Mitotic,"Innate Immune System","Infectious disease","Generic Transcription Pathway","M Phase","ROS and RNS production in phagocytes","Leishmania infection","Transcriptional regulation by RUNX3","
Mitotic Metaphase and Anaphase","Events associated with phagocytolytic activity of PMN cells","Leishmania parasite growth and survival","RUNX3 Regulates Immune Response and Cell Migration","Mitotic An
aphase","Anti-inflammatory response favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelop
e (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW5,sulpiride,15676-16-1,15676161,Sulpyrid,Sulpirid,Aiglonyl,Dolmatil,Dogmatil,(+/-)-Sulpiride,(+/)Sulpiride,Dobren,Guastil,(RS)-(+/-)-sulpiride,(RS)(+/)sulpiride,Dogmatyl,Mirbanil,Misulvan,Sursum
id,Abilit,Eglonyl,Meresa,Miradol,Neogama,Omperan,Splotin,Coolspan,Pyrkappl,Sernevin,N-((1-ethy,N((1ethy,T1211,T1201,Prestw-56,Levosulpiride,Sulpiride}

> <pdid>
PD000494

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5355}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 31  0  0  0  0            999 V2000
   15.1876   -3.0043    0.0000 H   0  3
   12.6876   -3.0043    0.0000 H   0  3
   10.1876   -3.0043    0.0000 Cl  0  5
    7.6876   -3.0043    0.0000 Cl  0  5
    3.8756   -9.7579    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
    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 S   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   -5.2508    0.0000 C   0  0
   -2.5976   -6.0017    0.0000 F   0  0
    0.0003   -6.0004    0.0000 F   0  0
   -1.2983   -6.7508    0.0000 F   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  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  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  2  0
 24 25  1  0
 25 26  2  0
 26 13  1  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  9 31  1  0
 31 32  1  0
 32  6  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14601

> <plate>
PLATE 004

> <well>
C5

> <supplier_cmpd_name>
Trifluoperazine dihydrochloride

> <ctcr_id>
3119

> <supplier_cmpd_id>
.

> <smiles>
[H+].[H+].[Cl-].[Cl-].CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <pd_targets>
{NS3,SIGMAR1,LMNA,MAPT,ALDH1A1,CHRM1,THPO,CYP2D6,CYP1A2,ADRA1A,ADRA1B,ADRA1D,NFKB1,FFP,CYP3A4,NFO,DRD2,HTR2C,CHRM2,HRH1,HTR2A,CHRM3,DRD4,HTR1A,CALM,POLB,GMNN,TPR,ADRA2A,HTR7,HTR6,ADRA2C,WDR48,GUSB,ATP
2A1,ERG2,LEF,ABCB1,EBP,CALM1,KMT2A,MEN1,CYP2C19,MAPK1,ALB,DRD3,EBPL,ALOX15,TP53,LYZ1,HTR2B,HSD17B10,PDR5,ADRA2B,TSHR,PRKCZ,USP1,RAD52,SCN1A,SCN2A,SCN3A,KDM4E,RORC,NPSR1,HTT,PMP22,MTOR,PRKDC,KCNH2,CALY
,S100A4}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein","Unclassified protein",Transporter,"Epigenetic regulator","Secreted protein","Transcription factor","Ion channel",Protease
,Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Transferase,Hydrolase,"Primary active transporter",Isomerase,Reader,Kinase,"Voltage-gated ion channel",Eraser,"Nuclear receptor"
,"Serine protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","P-type ATPase","Metallo protease","ATP-binding cassette",
Bromodomain,"Protein Kinase","Peptide receptor (family A GPCR)","Cysteine protease","Voltage-gated sodium channel","Lysine demethylase","Nuclear hormone receptor subfamily 1","Potassium channels","Ser
ine protease PA clan","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Calcium ATPase","Metallo protease MAE clan","ABCB subfamily","Cytochrome
 P450 family 2C","CMGC protein kinase group","Glycohormone receptor","AGC protein kinase group","Cysteine protease CA clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","
Short peptide receptor (family A GPCR)","Atypical protein kinase group","Voltage-gated potassium channel","Serine protease S29 family","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1
A1","Adrenergic receptor","Cytochrome P450 3A4","Dopamine receptor","Serotonin receptor","Histamine receptor","Metallo protease M34 family","Cytochrome P450 2C19","CMGC protein kinase MAPK family","AG
C protein kinase PKC family","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Atypical protein kinase PIKK family","CMGC protein kinase E
RK1","AGC protein kinase PKC iota subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Ion channels","Sigma receptors","G protein-coupled receptors","Cytochrome P450","P-type ATPases","ATP-binding cassette transporter family","Kin
ases (EC 2.7.x.x)","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Voltage-gated ion channels","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising s
ubset","CYP1 family","CYP3 family","Dopamine receptors","5-Hydroxytryptamine receptors","Histamine receptors",Adrenoceptors,"P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","ABCB subfamily","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Glycoprotein hormone receptors","AGC: Containing PKA",PKG,"PKC families","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Neurope
ptide S receptor",Atypical,"Potassium channels","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Volta
ge-gated potassium channels","ERK subfamily","Iota subfamily","FRAP subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{Disease,"Cell Cycle","Neuronal System",Metabolism,"Signal Transduction",Hemostasis,"Immune System","DNA Repair","Gene expression (Transcription)","Developmental Biology","Muscle contraction","Infecti
ous disease",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","Signaling by GPCR","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system","Metabo
lism of lipids","Base Excision Repair","Diseases of signal transduction by growth factor receptors and second messengers","Diseases of metabolism","Platelet homeostasis","Abacavir transport and metabo
lism","Innate Immune System","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Signaling by Nuclear Receptors","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","N
ervous system development","Cardiac conduction","SARS-CoV Infections","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","GPCR ligan
d binding","Platelet Aggregation (Plug Formation)","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and
 G1/S transition","Leishmania infection","Signaling by PDGFR in disease","Diseases of carbohydrate metabolism","Platelet calcium homeostasis","Uptake and actions of bacterial toxins","Abacavir transme
mbrane transport","Metabolism of steroids","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","ESR-mediated signaling","Homology Directed Repair","Gener
ic Transcription Pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cytosolic sensors of pathogen-associated DNA","Phase 3 - rapid repolarisation","Potential therapeutics for S
ARS","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","
Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Leishmania parasite growth and surv
ival","Signaling by cytosolic PDGFRA and PDGFRB fusion proteins",Mucopolysaccharidoses,"Reduction of cytosolic Ca++ levels","Uptake and function of anthrax toxins","Cholesterol biosynthesis","Toll Lik
e Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Extra-nuclear estrogen signaling","HDR through Homologo
us Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Transcriptional Regulation by TP53","STING mediated induction of h
ost immune responses","Mitotic Anaphase","Post NMDA receptor activation events","Amine ligand-binding receptors",Xenobiotics,"Interleukin-1 signaling","Biosynthesis of maresins","PCNA-Dependent Long P
atch Base Excision Repair","Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","MPS VII - Sly syndrome","Cholesterol biosynthesis via desmo
sterol","MyD88 cascade initiated on plasma membrane","Recycling of bile acids and salts","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","Estrogen-stimulated signaling through PRK
CZ","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","IRF3-mediated inductio
n of type I IFN","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealky
lated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Dopamine receptors","Serotonin receptors","Histamine receptors",Adrenoceptors,"ADORA2B mediated anti-
inflammatory cytokines production","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins",
"Stabilization of p53","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear 
events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,CALM1,CALY,DRD2,DRD4,HRH1,HTR2A,HTR2C,S100A4,TNNC1}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW31,"Trifluoperazine dihydrochloride",440-17-5,440175,"Trifluoperazine hydrochloride","Trifluoperazine 2HCl",Stelazine,Terfluzine,"Trifluoperazine HCl",Triphthazine,Eskazinyl,Jatroneural,Triftazi
n,Tryptazine,Trazine,Fluoperazine,Eskazine,Trifluoroperazin,1500591,Prestw-313,"TRIFLUOPERAZINE HYDROCHLORIDE"}

> <pdid>
PD003626

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{66064,15301951,25137853}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 15  0  0  0  0            999 V2000
    8.4874   -2.8188    0.0000 O   0  0
    7.8797   -4.1902    0.0000 C   0  0
    8.7639   -5.4019    0.0000 O   0  0
    6.3873   -4.3492    0.0000 C   0  0
    5.5026   -3.1368    0.0000 S   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0
    3.7332   -0.7121    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  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 10  1  0
 14 15  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14602

> <plate>
PLATE 004

> <well>
C6

> <supplier_cmpd_name>
Erdosteine

> <ctcr_id>
5923

> <supplier_cmpd_id>
.

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"mucolytic agent"}

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

> <pdid>
PD001293

> <targets>
{Others,Bacterial,NF-ºB}

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

> <pubchem_cids>
{65632}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 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 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 N   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
    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
    2.7248   -1.2135    0.0000 N   0  0
    5.1065    0.0000    0.0000 Br  0  0
   10.2072    0.3754    0.0000 C   0  0
    8.9072    1.1254    0.0000 C   0  0
    7.6079    0.3758    0.0000 O   0  0
   10.2072   -1.1246    0.0000 C   0  0
   11.5061   -0.3748    0.0000 C   0  0
   11.5065    1.1250    0.0000 N   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  1  1  0
  7  8  2  0
  6  9  1  0
  3 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13  1  1  0
 12 14  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 15 19  1  0
 15 20  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14603

> <plate>
PLATE 004

> <well>
C7

> <supplier_cmpd_name>
Pamabrom

> <ctcr_id>
11029

> <supplier_cmpd_id>
.

> <smiles>
c12c(n(c(=O)n(c1=O)C)C)nc([nH]2)Br.C(CO)(C)(C)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{diuretic}

> <synonyms>
{PAMABROM,606-04-2,606042,"Pamabrom (USAN:USP)",UNII-UA8U0KJM72,UNIIUA8U0KJM72,UA8U0KJM72,"606-04-2 (salt)","606042 (salt)","8-Bromotheophylline 2-Amino-2-methyl-1-propanol","8Bromotheophylline 2Amino
2methyl1propanol","2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethyl-7H-purine-2,6-dione","2amino2methylpropan1ol;8bromo1,3dimethyl7Hpurine2,6dione","2-Amino-2-methylpropanol 8-bromotheophy","2Amino2me
thylpropanol 8bromotheophy",T1230,Pamabrom}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{11806}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 19  0  0  1  0            999 V2000
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    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  2  0  0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    2.6394    0.8543    0.0000 C   0  0
    3.7533   -0.1515    0.0000 C   0  0
    3.5751   -1.6281    0.0000 C   0  0
    4.9433   -2.2430    0.0000 N   0  0
    5.9509   -1.1317    0.0000 C   0  0
    5.2054    0.1699    0.0000 N   0  0
    5.8121    1.5417    0.0000 C   0  0
    9.7508    0.0876    0.0000 O   0  0
    9.7508   -1.4124    0.0000 N   0  3
    8.4516   -2.1620    0.0000 O   0  5
   11.0501   -2.1620    0.0000 O   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  0
  7  3  1  0
  7  8  2  0
  4  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14604

> <plate>
PLATE 004

> <well>
C8

> <supplier_cmpd_name>
Pilocarpine nitrate

> <ctcr_id>
701

> <supplier_cmpd_id>
.

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

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

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"Pilocarpine nitrate",148-72-1,148721,"148 72 1","Pilocarpine nitrate salt","Pilocarpine (nitrate)",UNII-M20T465H6J,UNIIM20T465H6J,"UNII M20T465H6J","Pilocarpine nitrate (USP)",MLS000069669,Pilagan,P
ilofrin,M20T465H6J,MFCD00078497,SM,T1231,1500487,Prestw-449,"PILOCARPINE NITRATE"}

> <pdid>
PD007685

> <targets>
{}

> <classes>
{"antiglaucoma agent",miotic}

> <pubchem_cids>
{657349}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 22  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
   -2.6003    1.4978    0.0000 C   0  0
   -3.8991    0.7455    0.0000 N   0  0
   -3.8934   -0.7554    0.0000 C   0  0
   -2.5913   -1.5017    0.0000 C   0  0
   -2.5857   -3.0025    0.0000 N   0  0
   -1.2844   -3.7485    0.0000 C   0  0
   -3.8822   -3.7570    0.0000 C   0  0
   -5.2003    1.4933    0.0000 C   0  0
   -5.2076    2.9933    0.0000 C   0  0
   -6.5102    3.7370    0.0000 C   0  0
   -7.8056    2.9808    0.0000 C   0  0
   -7.7984    1.4808    0.0000 C   0  0
   -6.4958    0.7371    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
  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
 11 13  1  0
  8 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
  6 20  1  0
 20 21  2  0
 21  3  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14605

> <plate>
PLATE 004

> <well>
C9

> <supplier_cmpd_name>
Pyrilamine maleate

> <ctcr_id>
7330

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1

> <pd_targets>
{HRH1,HRH4,CYP2C19,CHRM1,CYP2D6,ADORA3,KMT2A,MEN1,TSHR,LMNA,KCNH2,CYP3A4,CYP1A2,ALDH1A1,PMP22,BLM,AMPC,HTR2C,HTR2B,SLC6A4,HTR2A,ADRA2A,SIGMAR1,SLC6A3}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Other nuclear protein","Ion channel","Unclassified protein",Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Reader,"Voltage-gate
d ion channel",Oxidoreductase,Hydrolase,"Electrochemical transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2",Bromodomain,"Peptide receptor (family A GPCR)","Potassium cha
nnels","Cytochrome P450 family 3","Cytochrome P450 family 1","SLC superfamily of solute carriers","Monoamine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Nucleotide-like receptor
 (family A GPCR)","Glycohormone receptor","Voltage-gated potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Histamine receptor","Cy
tochrome P450 2C19","Acetylcholine receptor","Cytochrome P450 2D6","Adenosine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Other protein targets","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","SLC superfamily of solute carriers","Sigma receptor
s","Histamine receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Adenosine receptors","Glycoprotein hormone receptors","Potassium channels","CYP3 family","CYP1 
family","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Voltage-gated potassium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Cell Cycle","Muscle contraction","Developmental Biology","DNA Repair","Neuronal System","Signaling by GPCR","Biological oxidations","Infectious disease",Mito
tic,"Cardiac conduction","Metabolism of lipids","Nervous system development","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Disorders of transmembrane transporters","GPCR li
gand binding","Phase I - Functionalization of compounds","Leishmania infection","M Phase","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-m
ediated initiation of Schwann cell myelination","Homology Directed Repair","Neurotransmitter clearance","SARS-CoV Infections","SLC transporter disorders","Class A/1 (Rhodopsin-like receptors)","Cytoch
rome P450 - arranged by substrate type","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","HDR through Homologous Recomb
ination (HRR) or Single Strand Annealing (SSA)","Serotonin clearance from the synaptic cleft","Potential therapeutics for SARS","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Amine
 ligand-binding receptors",Xenobiotics,"Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","HDR 
through Homologous Recombination (HRR)","Histamine receptors","CYP2E1 reactions","Muscarinic acetylcholine receptors","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production"
,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Serotonin recep
tors",Adrenoceptors,"Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{pyrilamine,Mepyramine,Pyranisamine,91-84-9,91849,Anthisan,Dorantamin,Mepiramine,Kriptin,Antalergan,Antallergan,Histapyran,Neoantergan,Anhistabs,Anhistol,Antamine,Copsamine,Coradon,Harvamine,Histacap,
Histalon,Histasan,Maranhist,Mepyren,Nyscaps,Paraminyl,Py,S4382,"Pyrilamine Maleate"}

> <pdid>
PD009551

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{4992}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 33  0  0  1  0            999 V2000
   -0.0047   -7.5072    0.0000 C   0  0
   -1.3035   -8.2577    0.0000 O   0  0
   -0.0043   -6.0064    0.0000 C   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  1  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 C   0  0
    3.8914   -5.2577    0.0000 N   0  0
    5.1879   -6.0122    0.0000 C   0  0
    5.1828   -7.5122    0.0000 C   0  0  1  0  0  0
    3.8812   -8.2578    0.0000 C   0  0  2  0  0  0
    2.5847   -7.5034    0.0000 C   0  0
    2.5898   -6.0034    0.0000 C   0  0
    2.5624   -8.9724    0.0000 C   0  0
    4.8556   -9.3726    0.0000 C   0  0
    4.3710  -10.7922    0.0000 C   0  0
    5.3581  -11.9217    0.0000 C   0  0
    6.8298  -11.6315    0.0000 C   0  0
    7.3143  -10.2120    0.0000 C   0  0
    6.3273   -9.0825    0.0000 C   0  0
    4.8735  -13.3412    0.0000 O   0  0
    6.4793   -8.2666    0.0000 C   0  0
    1.2943   -8.2572    0.0000 O   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
  7  8  1  1
  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
  7 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
 19 22  1  1
 19 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
 18 30  1  6
  1 31  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14606

> <plate>
PLATE 004

> <well>
C10

> <supplier_cmpd_name>
Alvimopan

> <ctcr_id>
11030

> <supplier_cmpd_id>
.

> <smiles>
C(=O)(CNC(=O)[C@@H](Cc1ccccc1)CN1C[C@@H]([C@](CC1)(C)c1cc(ccc1)O)C)O

> <pd_targets>
{OPRK1,OPRM1,OPRD1,KCNE1,KCNQ1,CACNA1C}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Potassium channels","Voltage-gated calcium channel","Short pept
ide receptor (family A GPCR)","Voltage-gated potassium channel","Opioid receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Opioid receptors","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Developmental Biology","RNA Polymerase II Transcription","Signaling by GPCR","Nervous system development","Generic Transcription Pathway","GPC
R downstream signalling","GPCR ligand binding","Axon guidance","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite 
out-growth","MECP2 regulates neuronal receptors and channels","Opioid Signalling","Peptide ligand-binding receptors","NCAM1 interactions","G-protein activation"}

> <broad_targets>
{OPRD1,OPRK1,OPRM1}

> <broad_moa>
{"opioid receptor antagonist"}

> <synonyms>
{Alvimopan,156053-89-3,156053893,"Alvimopan anhydrous","Adl 8-2698","Adl 82698",Entereg,LY246736,UNII-Q153V49P3Z,UNIIQ153V49P3Z,Q153V49P3Z,"LY-246736 dihydrate","LY246736 dihydrate",C25H32N2O4,"LY 246
736","anhydrous alvimopan","Alvimopan (INN)",ADL-8-2698,ADL82698,trans-3,trans3,"4-dimethyl-4-(3-hydroxyphenyl) piperidi","4dimethyl4(3hydroxyphenyl) piperidi",T1242}

> <pdid>
PD009306

> <targets>
{"¦Ì-opioid receptor"}

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

> <pubchem_cids>
{5488548}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 13  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 Cl  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 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
  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  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_L2600_Neuronal signaling compound library

> <id>
14607

> <plate>
PLATE 004

> <well>
C11

> <supplier_cmpd_name>
Beclamide

> <ctcr_id>
11032

> <supplier_cmpd_id>
.

> <smiles>
ClCCC(=O)NCc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{anticonvulsant}

> <synonyms>
{Beclamide,501-68-8,501688,N-Benzyl-3-chloropropionamide,NBenzyl3chloropropionamide,N-Benzyl-3-chloropropanamide,NBenzyl3chloropropanamide,Chloracon,Chlorakon,Neuracen,Beclamid,Beklamid,Nidrane,Nydran
,Nydrane,Seclar,Benzchlorpropamide,Benzylamide,Posedrine,Hibicon,Chloroethylphenamide,Khlorakon,Benzchlorp,T1249}

> <pdid>
PD000707

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{10391}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 15  0  0  0  0            999 V2000
    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
    3.8056   -3.8679    0.0000 N   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
    1.2990    0.7500    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 Cl  0  0
    6.3056   -1.8963    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
 12 13  1  0
  8 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14608

> <plate>
PLATE 004

> <well>
D2

> <supplier_cmpd_name>
Clonidine hydrochloride

> <ctcr_id>
11033

> <supplier_cmpd_id>
.

> <smiles>
c1(NC2=NCCN2)c(cccc1Cl)Cl.Cl

> <pd_targets>
{LMNA,ADRA2A,BLM,NPSR1,ADRA2B,ADRA2C,NISCH,ADRA1A,HIF1A,ADRA1B,ADRA1D,HTR7,MAOB,MAOA,IMPA1,CYP2C9,CHRM1,ADRB1,DRD2,SLC6A2,HCN1,SLC22A1,KMT2A,MEN1,CYP2D6,HCN4,HCN2,CYP2C19,HTR1A,SLC22A3,SLC47A1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor",Enzyme,"Other cytosolic protein","Transcription factor",Transporter,"Ion channel","Epigenetic regulator","Family A G protein-coupled receptor",Oxidoreducta
se,Protease,Hydrolase,"Cytochrome P450","Electrochemical transporter","Voltage-gated ion channel",Reader,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cysteine protease
","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cyclic nucleotide-regulated channel",Bromodomain,"Monoamine receptor","Short peptide receptor (family A GPCR)","Cysteine protease CA 
clan","Cytochrome P450 family 2C","SLC06 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","Cytochrome P450 family 2D","SLC47 family of multidrug and toxin e
xtrusion transporters","Adrenergic receptor","Neuropeptide receptor","Serotonin receptor","Cysteine protease C1A family","Cytochrome P450 2C9","Acetylcholine receptor","Dopamine receptor","Cytochrome 
P450 2D6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","G protein-coupled receptors","Catecholamine turnover","Inositol phosphate turnover","Cytochrome P450","SLC superfamily of solute carriers","Voltage-gate
d ion channels",Adrenoceptors,"Neuropeptide S receptor","5-Hydroxytryptamine receptors","Inositol monophosphatase","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","Dopam
ine receptors","SLC6 neurotransmitter transporter family","Cyclic nucleotide-regulated channels","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion 
transporters","Monoamine transporter subfamily","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","DNA Repair",Disease,"Cellular responses to external stimuli",Metabolism,"Neuronal System","Transport of small molecules",Mitotic,"Signaling by GPCR","DNA Double-St
rand Break Repair","Infectious disease","Cellular responses to stress","Biological oxidations","Inositol phosphate metabolism","Disorders of transmembrane transporters","Potassium Channels","SLC-media
ted transmembrane transport","M Phase","GPCR ligand binding","Homology Directed Repair","Leishmania infection","Cellular response to hypoxia","Phase I - Functionalization of compounds","Synthesis of I
P2",IP,"and Ins in the cytosol","SLC transporter disorders","HCN channels","Transport of bile salts and organic acids","metal ions and amine compounds","Mitotic Metaphase and Anaphase","Class A/1 (Rho
dopsin-like receptors)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of Hypoxia-induc
ible Factor Alpha","Amine Oxidase reactions","Cytochrome P450 - arranged by substrate type","Defective SLC6A2 causes orthostatic intolerance (OI)","Organic cation/anion/zwitterion transport","Mitotic 
Anaphase","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Biogenic amines are oxidatively deaminated
 to aldehydes by MAOA and MAOB",Xenobiotics,"Organic cation transport","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammatory
 cytokines production","CYP2E1 reactions","Muscarinic acetylcholine receptors","Dopamine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homolo
gous DNA pairing and strand exchange"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"CLONIDINE HYDROCHLORIDE",4205-91-8,4205918,"Clonidine HCl","2-(2,6-Dichloroanilino)-2-imidazoline hydrochloride","2(2,6Dichloroanilino)2imidazoline hydrochloride",Kapvay,"N-(2,6-dichlorophenyl)-4,5-
dihydro-1H-imidazol-2-amine hydrochloride","N(2,6dichlorophenyl)4,5dihydro1Himidazol2amine hydrochloride",Catapresan,ST-155,ST155,"clonidine (hydrochloride)",T1247,"Clonidine hydrochloride"}

> <pdid>
PD009910

> <targets>
{"¦Á2-adrenergic receptor"}

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

> <pubchem_cids>
{20179}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14609

> <plate>
PLATE 004

> <well>
D3

> <supplier_cmpd_name>
Nabumetone

> <ctcr_id>
4397

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 38  0  0  0  0            999 V2000
   16.0552   -4.3714    0.0000 C   0  0
   15.3025   -3.0739    0.0000 O   0  0
   13.8017   -3.0761    0.0000 C   0  0
   13.0471   -1.7797    0.0000 C   0  0
   11.5471   -1.7850    0.0000 C   0  0
   10.8016   -3.0866    0.0000 C   0  0
    9.3008   -3.0949    0.0000 C   0  0
    8.5568   -4.3983    0.0000 C   0  0
    7.0560   -4.4066    0.0000 N   0  0
    6.3105   -5.7083    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8014   -3.1154    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
    2.5551   -4.4192    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 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
    1.1812   -9.7838    0.0000 F   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
   11.5562   -4.3830    0.0000 C   0  0
   13.0562   -4.3778    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
 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 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 16  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
  6 33  1  0
 33 34  2  0
 34  3  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14610

> <plate>
PLATE 004

> <well>
D4

> <supplier_cmpd_name>
Astemizole

> <ctcr_id>
6533

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1

> <pd_targets>
{KCNH1,KCNH2,CYP3A4,MAPT,RORC,KMT2A,MEN1,HTR1B,HRH1,CYP2C19,HLA-A,GSC2,EED,TMEM97,SIGMAR1,CYP1A2,ADRA1A,LMNA,FFP,HTT,TP53,CYP2D6,ADRA1B,ABCB1,GAA,REP,SSTR5,DRD2,DRD4,CHRM1,CHRM4,OPRD1,OPRM1,ERBB2,HTR2
C,SLC6A4,TACR1,ADORA3,ADRB3,MC3R,MC5R,CHRM3,OPRK1,EGFR,HTR1A,HTR2B,TACR2,ADRA1D,ADRA2A,DRD3,ABCB1A,ADRA2B,SLC6A2,HRH2,CHRM2,CHRM5,FYN,ABCB11,ADRB1,SLC6A3,MC4R,HTR2A,HTR6,GLRA1,ABCB1B,ADRA2C,SLC47A1,LC
K,HRH4,CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Transcription factor","Epigenetic regulator","Membrane receptor","Surface antigen","Unclassified protein","Other nuclear protein",Transporter,"Voltage-
gated ion channel","Cytochrome P450","Nuclear receptor",Reader,"Family A G protein-coupled receptor",Transferase,"Primary active transporter",Hydrolase,Kinase,"Electrochemical transporter","Ligand-gat
ed ion channel","Potassium channels","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450
 family 1","ATP-binding cassette","Peptide receptor (family A GPCR)","Protein Kinase","SLC superfamily of solute carriers","Glycine receptor","Voltage-gated calcium channel","Voltage-gated potassium c
hannel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","ABCB subfam
ily","Short peptide receptor (family A GPCR)","TK protein kinase group","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","SLC47 family of multidrug and toxin extr
usion transporters","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Serotonin receptor","Histamine receptor","Cytochrome P450 2C19","Cytochrome P450 1A1","Adrenergic rec
eptor","Cytochrome P450 2D6","Somatostatin receptor","Dopamine receptor","Acetylcholine receptor","Opioid receptor","Tyrosine protein kinase EGFR family","Neurokinin receptor","Adenosine receptor","Me
lanocortin receptor","Tyrosine protein kinase Src family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Other protein targets",Transporters,"Voltage-gated ion channels","Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","Ceramide turnover","Sig
ma receptors","ATP-binding cassette transporter family","3.2.1.- Glycosidases","Anti-infective targets","Catalytic receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Potassiu
m channels","CYP3 family","1F. Retinoic acid-related orphans","5-Hydroxytryptamine receptors","Histamine receptors","CYP2 family: drug metabolising subset","Neutral sphingomyelinase coupling factors",
"CYP1 family",Adrenoceptors,"ABCB subfamily","Viral protein targets","Somatostatin receptors","Dopamine receptors","Acetylcholine receptors (muscarinic)","Opioid receptors","Receptor kinases","SLC6 ne
urotransmitter transporter family","Tachykinin receptors","Adenosine receptors","Melanocortin receptors","Glycine receptors","SLC47 family of multidrug and toxin extrusion transporters","Voltage-gated
 potassium channels","Coronavirus (CoV) proteins","TK: Tyrosine kinase","Monoamine transporter subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB 
(epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Neuronal System","Muscle contraction",Metabolism,"Gene expression (Transcription)","Signal Transduction","Immune System",Disease,"Cell Cycle","Developmental Biology","Transport of small molecules","
Potassium Channels","Cardiac conduction","Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Signaling by GPCR","Biological oxidations","Adaptive Immune S
ystem","Intracellular signaling by second messengers","Infectious disease",Mitotic,"Cell Cycle Checkpoints","Abacavir transport and metabolism","Diseases of metabolism","Nervous system development","D
isorders of transmembrane transporters","SLC-mediated transmembrane transport","Voltage gated Potassium channels","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (
SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","GPCR ligand binding","Phase I - Functionalization of compounds","Class I MHC mediated antigen 
processing & presentation","PIP3 activates AKT signaling","SARS-CoV Infections","M Phase","G1/S DNA Damage Checkpoints","Abacavir transmembrane transport","Diseases of carbohydrate metabolism","GPCR d
ownstream signalling","Axon guidance","Neurotransmitter clearance","Leishmania infection","SLC transporter disorders","HIV Infection","Metabolism of steroids","Transport of bile salts and organic acid
s","metal ions and amine compounds","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors
)","Cytochrome P450 - arranged by substrate type","Antigen processing-Cross presentation","PTEN Regulation","Potential therapeutics for SARS","Mitotic Metaphase and Anaphase","Transcriptional Regulati
on by MECP2","p53-Dependent G1/S DNA damage checkpoint","Glycogen storage diseases","SARS-CoV-1 Infection","G alpha (i) signalling events","Semaphorin interactions","Serotonin clearance from the synap
tic cleft","Leishmania parasite growth and survival","G alpha (q) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","Host Interactions of HIV factors","Bile acid and bile salt 
metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Am
ine ligand-binding receptors",Xenobiotics,"Endosomal/Vacuolar pathway","Regulation of PTEN gene transcription","Mitotic Anaphase","Regulation of MECP2 expression and activity","p53-Dependent G1 DNA Da
mage Response","Glycogen storage disease type II (GAA)","SARS-CoV-1 Genome Replication and Transcription","Peptide ligand-binding receptors","Opioid Signalling","Sema4D in semaphorin signaling","Nucle
otide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","MECP2 regulates neuronal receptors and channels","Gastrin-CREB signalling pathway via PKC and M
APK","The role of Nef in HIV-1 replication and disease pathogenesis","Synthesis of bile acids and bile salts","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Serotonin r
eceptors","Histamine receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Stabilization of p53","Replicati
on of the SARS-CoV-1 genome","Dopamine receptors","Muscarinic acetylcholine receptors","G-protein activation","Sema4D induced cell migration and growth-cone collapse","Tachykinin receptors bind tachyk
inins","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","EGFR Transactivation by Gastrin","Nef and signal transduction","Synthesis of bile acids and bile salts via 7a
lpha-hydroxycholesterol","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 u
biquitin ligase COP1","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{HRH1,KCNH1,KCNH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{astemizole,68844-77-9,68844779,Hismanal,Histaminos,Paralergin,Laridal,Retolen,Astemison,Histamen,Kelp,Astemizol,Astemizolum,Alermizol,"R 42512",GNF-PF-2461,GNFPF2461,UNII-7HU6337315,UNII7HU6337315,As
temisan,MLS000028667,CHEBI:2896,CHEMBL296419,Hestazol,Histazol,Metodih,Wareezol,T1278,2300094,Prestw-136,Astemizole,ASTEMIZOLE}

> <pdid>
PD009877

> <targets>
{Histamine Receptor,Potassium Channel}

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

> <pubchem_cids>
{2247}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 37  0  0  0  0            999 V2000
    6.5504   -0.1033    0.0000 Cl  0  0
    4.0497   -4.4250    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7978   -5.7203    0.0000 O   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
   -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
   -6.5018    3.7420    0.0000 C   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.3992    2.9790    0.0000 C   0  0
  -11.7017    3.7246    0.0000 C   0  0
  -11.8422    5.2052    0.0000 C   0  0
  -13.3100    5.5145    0.0000 N   0  0
  -14.0571    4.2147    0.0000 C   0  0
  -15.5237    3.9003    0.0000 C   0  0
  -15.9848    2.4729    0.0000 C   0  0
  -14.9791    1.3599    0.0000 C   0  0
  -13.5124    1.6744    0.0000 C   0  0
  -13.0514    3.1018    0.0000 C   0  0
  -15.4404   -0.0682    0.0000 C   0  0
  -15.9014   -1.4956    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  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
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  5  2  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 20  1  0
 20 21  1  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 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 25  1  0
 28 31  1  0
 31 32  3  0
 17 33  1  0
 33 34  1  0
 34 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14611

> <plate>
PLATE 004

> <well>
D5

> <supplier_cmpd_name>
Vilazodone HCl

> <ctcr_id>
5402

> <supplier_cmpd_id>
.

> <smiles>
Cl.NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3

> <pd_targets>
{HTR1A,HRH1,DRD2,DRD4,HTR2C,HTR6,SLC6A4,DRD3,HTR4,HTR7,HTR2A,HTR3A,HTR3B,ACHE,HTR1B,HTR1D,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter","Ligand-gated ion channel",Hydrolase,"Small molecule receptor (family A GPCR)"
,"SLC superfamily of solute carriers","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Serotonin receptor","Histamine receptor","Dopamine receptor","Adrenergic recepto
r"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Acetylcholine turnover","5-Hydroxytryptamine receptors","
Histamine receptors","Dopamine receptors","SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System",Metabolism,"Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","GPCR ligand binding","Leishmania in
fection","Neurotransmitter clearance","Phospholipid metabolism","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Glycerop
hospholipid biosynthesis","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Serotonin receptors","Histamine receptors","Dopamine 
receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{DRD2,DRD3,HRH1,HTR1A,HTR4,SLC6A4}

> <broad_moa>
{"serotonin reuptake inhibitor"}

> <synonyms>
{"Vilazodone hydrochloride",163521-08-2,163521082,"Vilazodone HCl",Viibryd,UNII-U8HTX2GK8J,UNIIU8HTX2GK8J,"Vilazodone (Hydrochloride)",EMD-68843,EMD68843,U8HTX2GK8J,"EMD 68 843","Vilazodone hydrochlor
ide (USAN)","163521-08-2 (HCl)","163521082 (HCl)",CHEBI:70705,SB659746-A,SB659746A,"SB 659746A",SB-659746-A,EMD,T1279,T6232,S4259,Vilazodone}

> <pdid>
PD009553

> <targets>
{Others,5-HT Receptor,Serotonin Transporter}

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

> <pubchem_cids>
{6918313}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
   -0.0041   -2.9953    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
    1.2990   -0.7500    0.0000 C   0  0
    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
    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
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 O   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
  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
  3 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14612

> <plate>
PLATE 004

> <well>
D6

> <supplier_cmpd_name>
Tropicamide

> <ctcr_id>
1400

> <supplier_cmpd_id>
.

> <smiles>
CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2

> <pd_targets>
{CHRM5,MAPT,BLM,CHRM4,CHRM2,CHRM3,NFO,CYP2C19,CYP2C9,CHRM1,TSHR,HSD17B10,CYP3A4,NFKB1,CYP1A2,LEF,LMNA}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450",Oxidoreductase,Protease,"Small molecule receptor (family
 A GPCR)","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Metallo protease","Monoamine receptor","Cytochrome P450 family 2C","Glyco
hormone receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Metallo protease MAE clan","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytoc
hrome P450 1A1","Metallo protease M34 family"}

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

> <pathway_reactome>
{"Signal Transduction","Neuronal System","DNA Repair",Metabolism,Disease,"Immune System","Cell Cycle","Signaling by GPCR","Transmission across Chemical Synapses","DNA Double-Strand Break Repair","Biol
ogical oxidations","Infectious disease","Metabolism of amino acids and derivatives","Metabolism of lipids","Cytokine Signaling in Immune system",Mitotic,"GPCR ligand binding","Neurotransmitter recepto
rs and postsynaptic signal transmission","Homology Directed Repair","Phase I - Functionalization of compounds","Leishmania infection","Branched-chain amino acid catabolism","Biosynthesis of specialize
d proresolving mediators (SPMs)","Signaling by Interleukins","Uptake and actions of bacterial toxins","M Phase","Class A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic ev
ents","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of DHA-derive
d SPMs","Interleukin-1 family signaling","Uptake and function of anthrax toxins","Mitotic Metaphase and Anaphase","Amine ligand-binding receptors","Post NMDA receptor activation events","HDR through H
omologous Recombination (HRR)",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Interleukin-1 signaling","Mitotic Anaphase","Muscarinic acet
ylcholine receptors","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis o
f maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous
 DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM3,CHRM4}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{1508-75-4,1508754,Mydriacyl,Mydriaticum,N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide,Nethyl3hydroxy2phenylN(pyridin4ylmethyl)propanamide,Tropicamidum,"Ro 1-7683","Ro 17683",N-Ethyl-2-
phenyl-N-(4-pyridylmethyl)hydracrylamide,NEthyl2phenylN(4pyridylmethyl)hydracrylamide,Mydriafair,Tropicacyl,"Minims tropicamide",Bistropamide,Epitro,T1281,S1913,SAM002564235,1500599,Prestw-228,Tropica
mide,CPD000058523,TROPICAMIDE}

> <pdid>
PD002097

> <targets>
{AChR}

> <classes>
{"anticholinergic (opthalmic)","Neuronal Signaling"}

> <pubchem_cids>
{5593}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 43 48  0  0  0  0            999 V2000
    9.0976   -1.9616    0.0000 Br  0  0
   -3.7811    0.2108    0.0000 C   0  0
   -2.4780    0.9537    0.0000 C   0  0
   -1.1701    0.1892    0.0000 N   0  0
   -2.1650   -1.4293    0.0000 C   0  0
   -1.1841   -1.1841    0.0000 C   0  0
   -2.2982   -0.5465    0.0000 C   0  0
   -2.3052    0.7287    0.0000 C   0  0
   -1.1981    1.3733    0.0000 C   0  0
   -1.2076    2.8762    0.0000 O   0  0
   -2.5109    3.6188    0.0000 C   0  0
   -0.0841    0.7357    0.0000 C   0  0
   -0.0771   -0.5325    0.0000 C   0  0
    0.6796   -1.2822    0.0000 C   0  0
    1.9058   -1.0650    0.0000 C   0  0
   -0.0841    1.8497    0.0000 C   0  0
    2.4944    0.0841    0.0000 C   0  0
    3.7062   -0.8000    0.0000 O   0  0
    4.4632    2.0459    0.0000 C   0  0
    4.1059    3.2791    0.0000 C   0  0
    5.1426    4.3528    0.0000 O   0  0
    6.5968    3.9849    0.0000 C   0  0
    1.6536    3.2791    0.0000 C   0  0
    0.5255    2.7396    0.0000 C   0  0
    0.6937    1.5064    0.0000 C   0  0
    1.9198    1.2752    0.0000 C   0  0
    1.2787    2.6313    0.0000 O   0  0
    2.5224    2.3752    0.0000 C   0  0
    3.9889    2.0555    0.0000 O   0  0
    4.4459    0.6268    0.0000 C   0  0
   -2.6667   -1.4619    0.0000 O   0  0
   -3.1547   -2.8811    0.0000 C   0  0
   -2.1698   -4.0125    0.0000 O   0  0
   -4.6277   -3.1690    0.0000 C   0  0
   -5.6107   -2.0360    0.0000 C   0  0
   -7.0834   -2.3207    0.0000 C   0  0
   -7.5732   -3.7385    0.0000 C   0  0
   -6.5902   -4.8716    0.0000 C   0  0
   -5.1175   -4.5868    0.0000 C   0  0
   -4.1364   -5.7226    0.0000 N   0  0
   -4.6285   -7.1404    0.0000 C   0  0
   -3.6479   -8.2755    0.0000 O   0  0
   -6.1017   -7.4225    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
  9 12  1  0
 12 13  1  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  4  1  0
 16 12  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 12  1  0
 25 26  1  0
 26 17  1  0
 26 27  1  0
 26 28  1  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 32 33  2  0
 32 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
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14613

> <plate>
PLATE 004

> <well>
D7

> <supplier_cmpd_name>
Lappaconitine

> <ctcr_id>
635

> <supplier_cmpd_id>
.

> <smiles>
Br.CCN1CC2(CCC(OC)C34C2CC(C13)C5(O)CC(OC)C6CC4C5(O)C6OC)OC(=O)c7ccccc7NC(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Lappaconitine hydrobromide",97792-45-5,97792455,"Lappaconite HBr","Lappaconite Hydrobromide","Lappaconitine hydrobromide;Allapinin",BCP27654,CA0154,DB-057685,DB057685,T2806,T6560,S2387,Lappaconitine
}

> <pdid>
PD050065

> <targets>
{Others,P2X Receptor}

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

> <pubchem_cids>
{19429219}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14614

> <plate>
PLATE 004

> <well>
D8

> <supplier_cmpd_name>
Piceid

> <ctcr_id>
5940

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 29  0  0  1  0            999 V2000
    5.9856   -0.5337    0.0000 C   0  0
    4.9181    0.5201    0.0000 C   0  0
    3.4746    0.1241    0.0000 C   0  0
    2.8334   -1.0961    0.0000 C   0  0
    1.7373   -0.5377    0.0000 C   0  0  2  0  0  0
    3.9710    1.7373    0.0000 C   0  0
    2.6473    1.9855    0.0000 N   0  0  1  0  0  0
    1.7993    3.1230    0.0000 C   0  0
    0.3102    3.1023    0.0000 C   0  0
   -0.5584    1.9027    0.0000 C   0  0
    0.0000    0.5584    0.0000 C   0  0
   -1.0961   -0.4757    0.0000 N   0  0
   -2.4818    0.0000    0.0000 C   0  0
   -3.4332   -1.1582    0.0000 C   0  0
   -4.7776   -0.8893    0.0000 C   0  0
   -5.2119    0.4550    0.0000 C   0  0
   -4.2605    1.4891    0.0000 C   0  0
   -2.8955    1.1582    0.0000 C   0  0
    1.0134    0.1448    0.0000 C   0  0  1  0  0  0
    0.4550   -0.9927    0.0000 C   0  0
    2.2750    0.8480    0.0000 C   0  0  1  0  0  0
    2.2131   -0.7532    0.0000 C   0  0
    3.5910   -0.1603    0.0000 O   0  0
    2.0380   -2.2437    0.0000 O   0  0
    3.2400   -3.1410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  7  6  1  6
  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  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
 11 19  1  0
 19 20  1  0
 20  5  1  0
 19 21  1  0
 21  3  1  6
 21  7  1  0
 19 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14615

> <plate>
PLATE 004

> <well>
D9

> <supplier_cmpd_name>
Catharanthine

> <ctcr_id>
4209

> <supplier_cmpd_id>
.

> <smiles>
CCC1=C[C@@H]2C[N@]3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC

> <pd_targets>
{KMT2A,MEN1,BCHE,TRPM8,TRPA1,CACNA1C,TRPV1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Reader,Hydrolase,"Voltage-gated ion channel",Bromodomain,"Transient receptor potential channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Voltage-gated ion channels","Transient Receptor Potential channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Developmental Biology","Metabolism of lipids","Ion channel transport","Nervous system development","Phospholipid metabolism","Stimuli-sensing channels","Axo
n guidance","Glycerophospholipid biosynthesis","TRP channels","NCAM signaling for neurite out-growth","Synthesis of PC","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW18,Catharanthine,2468-21-5,2468215,UNII-WT0YJV846J,UNIIWT0YJV846J,WT0YJV846J,CHEMBL2163793,(+)-Catharanthine,(+)Catharanthine,"Catharanthine Base","EINECS 219-586-6","EINECS 2195866",CHEBI:3469,
"Catharanthine, >=95 (HPLC)",HMS2095F15,HMS3652A13,HMS3712F15,HMS3885K13,BDBM50396009,MFCD01753356,s3202,ZINC5,T3023,T2782,Prestw-187,"Catharanthine sulfate"}

> <pdid>
PD012035

> <targets>
{Calcium Channel}

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

> <pubchem_cids>
{5458190}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14616

> <plate>
PLATE 004

> <well>
D10

> <supplier_cmpd_name>
Biochanin A

> <ctcr_id>
2526

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 11  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 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 O   0  0
   -3.8926   -3.7566    0.0000 C   0  0
    5.0987   -1.1285    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14617

> <plate>
PLATE 004

> <well>
D11

> <supplier_cmpd_name>
Arecoline HBr

> <ctcr_id>
12021

> <supplier_cmpd_id>
.

> <smiles>
CN1CCC=C(C1)C(=O)OC.Br

> <pd_targets>
{CHRM3,CHRM1,CHRM2,CHRM4,CHRM5,LMNA,THRB,MCOLN3,CHRNA4,CHRNB2,CHRNA10,CHRNA2,CHRNA3,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB3,CHRNB4,BLM,CACNA1C}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Transcription factor","Ion channel",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor","Voltage-gated ion channel","Ligand-gated ion channel"
,"Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Transient receptor potential channel","Nicotinic acetylcholine receptor","Voltage-gated calcium channel","Monoamine r
eceptor","Nuclear hormone receptor subfamily 1 group A","Nicotinic acetylcholine receptor alpha subunit","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","Acetylcholine receptors (muscarinic)","1A. Thyroid hormone receptors","Transient Recep
tor Potential channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Metabolism of proteins","Transport of small molecules","DNA Repair","Developmental Biology","Signaling by GPCR",Mitotic,"Post-translational protein modification","
Ion channel transport","DNA Double-Strand Break Repair","Nervous system development","GPCR ligand binding","M Phase",SUMOylation,"Stimuli-sensing channels","Homology Directed Repair","Axon guidance","
Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","TRP channels","HDR through Homologous Recombination (HRR) or Single Strand Annealing
 (SSA)","NCAM signaling for neurite out-growth","Amine ligand-binding receptors","Mitotic Anaphase","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","NCAM1 interac
tions","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homo
logous DNA pairing and strand exchange"}

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

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{300-08-3,300083,"300 08 3",Taeniolin,"Arecoline bromide","ARECOLINE HBr","Methyl 1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide","Methyl 1Methyl1,2,5,6tetrahydropyridine3carboxylate h
ydrobromide","Methyl 1 Methyl 1,2,5,6 tetrahydropyridine 3 carboxylate hydrobromide","Arecoline (hydrobromide)",UNII-24S79B9CX7,UNII24S79B9CX7,"UNII 24S79B9CX7",C8H14BrNO2,24S79B9CX7,MFCD00039041,T219
8,"Arecoline HBr"}

> <pdid>
PD006273

> <targets>
{mAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{9301}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 34  0  0  1  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    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
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    7.7937   -1.5213    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 O   0  0
    2.5893   -6.0044    0.0000 C   0  0
    1.2924   -5.2507    0.0000 C   0  0
    2.5845   -7.5044    0.0000 C   0  0
   14.1943   -1.1310    0.0000 O   0  0
   14.1943   -2.6310    0.0000 C   0  0  2  0  0  0
   12.8943   -3.3810    0.0000 C   0  0  1  0  0  0
   12.8943   -4.8810    0.0000 O   0  0
   11.5943   -2.6310    0.0000 C   0  0
   11.5943   -1.1310    0.0000 O   0  0
   10.2951   -3.3806    0.0000 O   0  0
   15.4943   -3.3810    0.0000 C   0  0
   15.4943   -4.8810    0.0000 O   0  0
   16.7936   -2.6315    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
  7  6  1  6
  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
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
  4 22  1  0
 22 23  1  0
 22 24  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  1
 27 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_L2600_Neuronal signaling compound library

> <id>
14618

> <plate>
PLATE 004

> <well>
E2

> <supplier_cmpd_name>
Tolterodine tartrate

> <ctcr_id>
7521

> <supplier_cmpd_id>
.

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{443878}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 14  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 O   0  0
    1.3032    3.7490    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   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
    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
  5  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12  3  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14619

> <plate>
PLATE 004

> <well>
E3

> <supplier_cmpd_name>
Asarylaldehyde

> <ctcr_id>
2633

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(OC)c(C=O)cc1OC

> <pd_targets>
{KDM4E,TSHR,ALDH1A1}

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

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

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

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"2,4,5TRIMETHOXYBENZALDEHYDE",4460-86-0,4460860,Asaraldehyde,Asaronaldehyde,Asarylaldehyde,"Benzaldehyde, 2,4,5-trimethoxy-","Benzaldehyde, 2,4,5trimethoxy","3,4,6-Trimethoxybenzaldehyde","3,4,6Trime
thoxybenzaldehyde",Azarylaldehyde,Gazarin,"NSC 89299",MFCD00003312,NCI-C61632,NCIC61632,UNII-NDU8J2Q00D,UNIINDU8J2Q00D,2,4,5-trimethox,5trimethox,T2826,200208,ASARYLALDEHYDE}

> <pdid>
PD002227

> <targets>
{}

> <classes>
{"fly attractant"}

> <pubchem_cids>
{20525}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 13  0  0  0  0            999 V2000
   11.6999    0.7500    0.0000 N   0  0
   10.3999    0.0000    0.0000 C   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 N   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
    0.0007    0.0004    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 C   0  0
   16.8992    0.7496    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  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14620

> <plate>
PLATE 004

> <well>
E4

> <supplier_cmpd_name>
Spermine

> <ctcr_id>
12197

> <supplier_cmpd_id>
.

> <smiles>
N(CCCCNCCCN)CCCN

> <pd_targets>
{RECQL,UBE2N,MAPT,PMP22,CA4,CA5B,CA12,THPO,CYP1A2,CA14,CA2,CA9,CA7,CA6,CA13,KCNJ2,TRPM4,HSD17B10,CA15,CASP2,GRIN1,CA5A,CYP2C19,TRPM7,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,CHRM1,FFP,TRPM5,CASR,KCNJ
4,LMNA,CA1,CYP2C9,CA3,MTOR}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Ion channel","Membrane receptor",Aminoacyltransferase,Lyase,"Cytochrome P450","Voltage-gated ion channel",Oxidoreductase,Protease,"Ligand-gate
d ion channel","Family A G protein-coupled receptor",Transferase,"Family C G protein-coupled receptor","Cytochrome P450 family 1","Potassium channels","Transient receptor potential channel","Cysteine 
protease","Ionotropic glutamate receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Ion receptor (family C GPCR)","Cytochrome P450 family 1A","Inwardly rectifying potassium
 channel","Cysteine protease CD clan","NMDA receptor","Cytochrome P450 family 2C","Monoamine receptor","Calcium sensing receptor","Cytochrome P450 1A1","Cysteine protease C14 family","Cytochrome P450 
2C19","Acetylcholine receptor","Other nuclear protein",Kinase,"Protein Kinase","Atypical protein kinase group","Cytochrome P450 2C9","Atypical protein kinase PIKK family","Atypical protein kinase FRAP
 subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Carbonic anhydrases","Cytochrome P450","Voltage-gated ion channels","Peptidases and proteinases","Ligand-gated ion channels","Kinases (EC 2.7.x.x)","G protein-couple
d receptors","CYP1 family","Potassium channels","Transient Receptor Potential channels","CD: Cysteine (C) Peptidases","Ionotropic glutamate receptors","CYP2 family: drug metabolising subset",Atypical,
"Acetylcholine receptors (muscarinic)","Calcium-sensing receptor","Inwardly rectifying potassium channels","C14: Caspase","Alpha kinase family","ChaK subfamily","Phosphatidyl inositol 3' kinase-relate
d kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Immune System","Neuronal System","Developmental Biology","Transport of small molecules",Metabolism,Hemostasis,"Cellular responses to external stimuli","Gene expression (Transcription)","Signal Trans
duction","Innate Immune System","Transmission across Chemical Synapses","Nervous system development","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Platelet activation","s
ignaling and aggregation","Biological oxidations","Cellular responses to stress","Ion channel transport","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Signaling by GPC
R","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Erythrocytes take up carbon dioxide
 and release oxygen","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Stimuli-sensing channels","Branched-chain amino acid catabolism"
,"Generic Transcription Pathway","GPCR ligand binding","GPCR downstream signalling","Toll Like Receptor 4 (TLR4) Cascade","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arra
nged by substrate type","Regulation of gene expression by Hypoxia-inducible Factor","GABA receptor activation","TRP channels","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)
","G alpha (i) signalling events","MyD88-independent TLR4 cascade","Post NMDA receptor activation events",Xenobiotics,"GABA B receptor activation","TP53 Regulates Transcription of Cell Death Genes","A
mine ligand-binding receptors","TRIF(TICAM1)-mediated TLR4 signaling","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of GABAB 
receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","CYP2E1 reactions","Muscarinic acetylcho
line receptors","IKK complex recruitment mediated by RIP1","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Ras activation upon Ca2+ influx through NMDA receptor","Cell Cycle",Mi
totic,"Cytokine Signaling in Immune system","M Phase","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Interleukin-12 family signaling","Mitotic Anaphase","Interleukin-12 signaling","Regu
lation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Expression and Degradation","Initia
tion of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{CA14,CA4,CA6,CA9,CASR,GRIN1,GRIN2A,KCNJ4,ODC1,SMOX,SMS,TRPM4,TRPM5}

> <broad_moa>
{}

> <synonyms>
{spermine,71-44-3,71443,musculamine,neuridine,gerontine,Spermin,"4,9-Diaza-1,12-dodecanediamine","4,9Diaza1,12dodecanediamine","N,N'-Bis(3-aminopropyl)-1,4-butanediamine","N,N'Bis(3aminopropyl)1,4buta
nediamine",Diaminopropyltetramethylenediamine,"N,N'-Bis(3-aminopropyl)butane-1,4-diamine","N,N'Bis(3aminopropyl)butane1,4diamine","Spermine, puriss",1,4-Butanedia,4Butanedia,T3007,Spermine}

> <pdid>
PD000288

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1103}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 15  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 N   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
    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
   -1.2990    0.7500    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
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    0.0000 O   0  0
    7.7996   -1.4883    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  2  0
 11  6  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14621

> <plate>
PLATE 004

> <well>
E5

> <supplier_cmpd_name>
Kynurenine

> <ctcr_id>
3341

> <supplier_cmpd_id>
.

> <smiles>
NC(CC(=O)c1ccccc1N)C(O)=O

> <pd_targets>
{ALD,RORC,FFP,MAPT,KDM4E,KYNU,AHR,HCAR3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Epigenetic regulator","Nuclear receptor",Transferase,Eraser,Hydrolase,"Nuclear hormone receptor subfamily 1","Lysine demethylase","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F member 3","Membrane receptor","Family A G protein-coupled receptor","Small molecule recepto
r (family A GPCR)","Carboxylic acid receptor","Hydroxycarboxylic acid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Chromatin modifying enzymes","Aryl hydrocarbon receptor","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","G
 protein-coupled receptors","Hydroxycarboxylic acid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Biological oxidat
ions","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Tryptophan catabolism","Phase I - Functionalization of compounds","Transcriptional regulation b
y RUNX3","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrate type","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation event
s","Endogenous sterols","Activation of AMPK downstream of NMDARs","Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hydroxycarboxylic acid-binding
 receptors"}

> <broad_targets>
{}

> <broad_moa>
{"aryl hydrocarbon receptor agonist"}

> <synonyms>
{kynurenine,343-65-7,343657,dl-Kynurenine,dlKynurenine,"2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid","2Amino4(2aminophenyl)4oxobutanoic acid",3-Anthraniloylalanine,3Anthraniloylalanine,3-Anthraniloyl
-DL-alanine,3AnthraniloylDLalanine,Kynurenin,"alpha-2-Diamino-gamma-oxobenzenebutyric acid","alpha2Diaminogammaoxobenzenebutyric acid","Alanine, 3-anthraniloyl-","Alanine, 3anthraniloyl",CHEBI:28683,"
Benzenebutanoic ac",T3011,T4928,1500879,Kynurenine,L-Kynurenine,KYNURENINE}

> <pdid>
PD001537

> <targets>
{Aryl Hydrocarbon Receptor,Endogenous Metabolite}

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

> <pubchem_cids>
{846,25245862}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 31  0  0  0  0            999 V2000
   18.5005   -0.6561    0.0000 H   0  3
   16.0005   -0.6561    0.0000 Cl  0  5
   -0.0060   -2.5971    0.0000 O   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -0.0060    2.5971    0.0000 O   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
    4.4987   -2.6078    0.0000 C   0  0
    5.9995   -2.6109    0.0000 N   0  0
    6.7496   -3.9099    0.0000 C   0  0
    8.2496   -3.9100    0.0000 C   0  0
    8.9996   -2.6110    0.0000 N   0  0
    8.2496   -1.3119    0.0000 C   0  0
    6.7496   -1.3119    0.0000 C   0  0
   10.5004   -2.6110    0.0000 C   0  0
   11.2525   -3.9089    0.0000 N   0  0
   12.7525   -3.9065    0.0000 C   0  0
   13.5005   -2.6063    0.0000 C   0  0
   12.7484   -1.3084    0.0000 C   0  0
   11.2484   -1.3108    0.0000 N   0  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  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  4  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 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  2  0
 30 25  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14622

> <plate>
PLATE 004

> <well>
E6

> <supplier_cmpd_name>
Buspirone hydrochloride

> <ctcr_id>
523

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4

> <pd_targets>
{HTR1A,HTR1B,HTR1D,HTR1F,PMP22,HTR2A,HTR2B,HTR2C,KDM4E,ALDH1A1,FFP,ADRA2A,ADRA2B,ADRA2C,DRD2,ADRA1A,ADRA1B,ADRA1D,HIF1A,KCNH2,SIGMAR1,ABCB11,CYP3A4,CYP2D6,DRD1,DRD3,DRD4,DRD5,CHRM1,CYP2C9,HTR7,CYP1A2,
HTR6,SLC22A2,SLC47A2,SLC47A1}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Epigenetic regulator",Enzyme,"Transcription factor","Ion channel",Transporter,"Family A G protein-coupled receptor",Eraser,Oxidoreductase,Transferase,"Volt
age-gated ion channel","Primary active transporter","Cytochrome P450","Electrochemical transporter","Small molecule receptor (family A GPCR)","Lysine demethylase","Potassium channels","ATP-binding cas
sette","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","SLC superfamily of solute carriers","Monoamine receptor","Jumonji domain-containing","Voltage-gated potassium c
hannel","ABCB subfamily","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 1A","SLC22 family of organic cation and anion transporters","SLC47 
family of multidrug and toxin extrusion transporters","Serotonin receptor","Adrenergic receptor","Dopamine receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P4
50 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","Voltage-gated ion channels","Sigma receptors","ATP-binding cassette 
transporter family","Cytochrome P450","SLC superfamily of solute carriers","1.14.11.- Histone demethylases","5-Hydroxytryptamine receptors","Dopamine receptors","Potassium channels",Adrenoceptors,"ABC
B subfamily","CYP3 family","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP1 family","SLC22 family of organic cation and anion transporters","SLC47 family of multidr
ug and toxin extrusion transporters","Voltage-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Signal Transduction","Cellular responses to external stimuli","Muscle contraction",Disease,"Transport of small molecules","Nervous system development","Biological 
oxidations","Signaling by GPCR","Cellular responses to stress","Cardiac conduction","Infectious disease","Metabolism of lipids","SLC-mediated transmembrane transport","EGR2 and SOX10-mediated initiati
on of Schwann cell myelination","Phase I - Functionalization of compounds","GPCR ligand binding","Cellular response to hypoxia","Phase 3 - rapid repolarisation","SARS-CoV Infections","Metabolism of st
eroids","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Class A/1 (
Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Potential therapeutics for SARS","Bile acid and bile salt metabolism","Biosynthesis of DHA-derive
d SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Synthesis of bile acids a
nd bile salts","Biosynthesis of maresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Organic cation transport","Serotonin receptors","Dopamine receptors",Adrenoc
eptors,"Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflamm
atory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{DRD2,HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{"Buspirone hydrochloride",33386-08-2,33386082,Buspar,"Buspirone HCL",Narol,Buspimen,"Buspirone (hydrochloride)",UNII-207LT9J9OC,UNII207LT9J9OC,"MJ 9022-1","MJ 90221",C21H32ClN5O2,MLS000069796,207LT9J
9OC,CHEBI:3224,Bespar,Apo-Buspirone,ApoBuspirone,MFCD00078569,MJ-9022-1,MJ90221,Ansitec,Anxinil,Anx,T2132,SAM002264597,2300173,Prestw-1283,CPD000058186,"BUSPIRONE HYDROCHLORIDE"}

> <pdid>
PD009997

> <targets>
{}

> <classes>
{anxiolytic,"5HT1a receptor agonist"}

> <pubchem_cids>
{36431,25137845,44658940}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 58 61  0  0  0  0            999 V2000
    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
    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
    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 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
    9.0914   -5.2526    0.0000 C   0  0
   10.3931   -5.9981    0.0000 C   0  0
   11.6896   -5.2436    0.0000 C   0  0
   11.6844   -3.7436    0.0000 C   0  0
   10.3828   -2.9981    0.0000 C   0  0
    9.0864   -3.7526    0.0000 C   0  0
   18.0831   -3.7516    0.0000 C   0  0
   19.3834   -3.0039    0.0000 C   0  0
   19.3856   -1.5031    0.0000 C   0  0
   20.6859   -0.7553    0.0000 O   0  0
   18.0874   -0.7500    0.0000 C   0  0
   18.0873    0.7500    0.0000 C   0  0
   16.7883    1.5000    0.0000 C   0  0
   15.4893    0.7500    0.0000 C   0  0
   14.1902    1.5000    0.0000 O   0  0
   15.4893   -0.7500    0.0000 C   0  0
   16.7883   -1.5000    0.0000 C   0  0
   20.6816   -3.7570    0.0000 N   0  0
   20.6817   -5.2570    0.0000 C   0  0
   21.9807   -6.0070    0.0000 C   0  0
   23.2798   -5.2571    0.0000 C   0  0
   23.2798   -3.7571    0.0000 C   0  0
   21.9808   -3.0070    0.0000 C   0  0
   24.5811   -6.0048    0.0000 C   0  0
   25.8798   -5.2526    0.0000 C   0  0
   27.1814   -5.9981    0.0000 C   0  0
   28.4779   -5.2436    0.0000 C   0  0
   28.4727   -3.7436    0.0000 C   0  0
   27.1711   -2.9981    0.0000 C   0  0
   25.8747   -3.7526    0.0000 C   0  0
   34.8779   -0.3783    0.0000 O   0  0
   34.8779   -1.8783    0.0000 C   0  0
   33.5779   -2.6283    0.0000 C   0  0
   33.5779   -4.1283    0.0000 O   0  0
   32.2779   -1.8783    0.0000 C   0  0
   32.2779   -0.3783    0.0000 O   0  0
   30.9786   -2.6279    0.0000 O   0  0
   36.1779   -2.6283    0.0000 C   0  0
   36.1779   -4.1283    0.0000 O   0  0
   37.4771   -1.8788    0.0000 O   0  0
  1  2  1  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
  8 10  1  0
 10 11  2  0
 11  5  1  0
  2 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
 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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 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
 26 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 39 42  1  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
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 50 56  1  0
 56 57  1  0
 56 58  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14623

> <plate>
PLATE 004

> <well>
E7

> <supplier_cmpd_name>
Ifenprodil Tartrate

> <ctcr_id>
6541

> <supplier_cmpd_id>
.

> <smiles>
CC(C(O)c1ccc(O)cc1)N2CCC(CC2)Cc3ccccc3.CC(C(O)c4ccc(O)cc4)N5CCC(CC5)Cc6ccccc6.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ifenprodil tartrate","IFENPRODIL HEMITARTRATE",23210-58-4,23210584,"Ifenprodil tartrate salt","Ifenprodil (+)-tartrate salt","Ifenprodil (+)tartrate salt",CHEMBL1372983,HMS3262E03,HMS3266K10,HMS3652
G12,Tox21_500661,Tox21500661,Tox21-500661,"Tox21 500661",AKOS025311454,CCG-221965,CCG221965,LP00661,NCGC00016156-02,NCGC0001615602,NCGC000,S4091,"Ifenprodil Tartrate"}

> <pdid>

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{11957579}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 31  0  0  0  0            999 V2000
   21.2511   -1.3036    0.0000 H   0  3
   18.7511   -1.3036    0.0000 H   0  3
   16.2511   -1.3036    0.0000 Cl  0  5
   13.7511   -1.3036    0.0000 Cl  0  5
    9.0114   -5.2042    0.0000 C   0  0
    8.2575   -3.9075    0.0000 O   0  0
    9.0031   -2.6049    0.0000 C   0  0
   10.5031   -2.6026    0.0000 C   0  0
   11.2511   -1.3024    0.0000 C   0  0
   10.4991   -0.0045    0.0000 C   0  0
    8.9991   -0.0069    0.0000 C   0  0
    8.2510   -1.3071    0.0000 C   0  0
    6.7502   -1.3070    0.0000 N   0  0
    6.0002   -2.6061    0.0000 C   0  0
    4.5002   -2.6060    0.0000 C   0  0
    3.7501   -1.3070    0.0000 N   0  0
    4.5003   -0.0080    0.0000 C   0  0
    6.0003   -0.0080    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    1.5008   -0.0031    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -0.0060    2.5971    0.0000 O   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -3.8909    1.2065    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -0.0060   -2.5971    0.0000 O   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  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
 16 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  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 25 30  1  0
 30 31  1  0
 31 21  1  0
 31 32  2  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14624

> <plate>
PLATE 004

> <well>
E8

> <supplier_cmpd_name>
BMY 7378 dihydrochloride

> <ctcr_id>
5822

> <supplier_cmpd_id>
.

> <smiles>
[H+].[H+].[Cl-].[Cl-].COc1ccccc1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O

> <pd_targets>
{DRD2,ADRA1A,ADRA1D,HTR2A,HTR2B,HTR2C,CYP3A4,ADRA1B,ADRA2A,ADRA2B,ADRA2C,HTR1A,DRD3,THPO,CYP1A2,DRD1,DRD4,DRD5,KMT2A,MEN1,CHRM1,HTR3A,LMNA}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Unclassified protein","Epigenetic regulator","Ion channel","Other nuclear protein","Family A G protein-coupled receptor","Cytochrome P450",Reader,"Ligand-gated ion channel
","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1",Bromodomain,"5HT3 receptor","Monoamine receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1
A","Dopamine receptor","Adrenergic receptor","Serotonin receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Dopamine receptors",Adrenoceptors,"CYP3 family","5-Hydroxytryptamine receptors","CYP1 fam
ily","Acetylcholine receptors (muscarinic)","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Hemostasis,"Neuronal System","Cell Cycle","Signaling by GPCR","Metabolism of lipids","Platelet activation","signaling and aggregation","Biological oxidations","Transm
ission across Chemical Synapses",Mitotic,"GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compo
unds","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate typ
e","Mitotic Metaphase and Anaphase","Amine ligand-binding receptors","Biosynthesis of maresins",Xenobiotics,"Mitotic Anaphase","Dopamine receptors",Adrenoceptors,"Biosynthesis of maresin-like SPMs","S
erotonin receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Refo
rmation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,HTR1A}

> <broad_moa>
{"adrenergic receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{21102-95-4,21102954,"BMY 7378 dihydrochloride","BMY 7378",Bmy-7378,Bmy7378,BMY7378,UNII-KC07KV8T5O,UNIIKC07KV8T5O,KC07KV8T5O,"BMY-7378 HCl","BMY7378 HCl",CHEMBL543741,21102-94-3,21102943,"21102-95-4 
(HCl)","21102954 (HCl)",C17H17ClN4,SR-01000075542,SR01000075542,"BMY7378 dihydrochloride",azaspiro(4.5)decane-7,azaspiro(4.5)decane7,9-di,9di,T3046,S2691}

> <pdid>
PD051724

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{210172,57517921}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14625

> <plate>
PLATE 004

> <well>
E9

> <supplier_cmpd_name>
Tryptamine

> <ctcr_id>
1375

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 15  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 N   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -3.8978   -0.7554    0.0000 C   0  0
   -5.1947   -1.5091    0.0000 C   0  0
   -5.1905   -3.0091    0.0000 C   0  0
   -3.8893   -3.7554    0.0000 C   0  0
   -2.5924   -3.0018    0.0000 C   0  0
   -2.5967   -1.5018    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  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  9  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14626

> <plate>
PLATE 004

> <well>
E10

> <supplier_cmpd_name>
Azobenzene

> <ctcr_id>
2515

> <supplier_cmpd_id>
.

> <smiles>
c1ccc(cc1)\N=N/c2ccccc2

> <pd_targets>
{MAOB,MAOA,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Ethanol oxidation","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{azobenzene,103-33-3,103333,Diphenyldiazene,"Diazene, diphenyl-","Diazene, diphenyl","1,2-Diphenyldiazene","1,2Diphenyldiazene",(E)-Diphenyldiazene,(E)Diphenyldiazene,Azobisbenzene,Diazobenzene,Azofum
e,Azodibenzeneazofume,Diphenyldiimide,Azobenzide,Azobenzol,Benzofume,Benzeneazobenzene,(e)-azobenzene,(e)azobenzene,Diazene,T0609,1501172,Azobenzene,AZOBENZENE}

> <pdid>
PD001484

> <targets>
{Others}

> <classes>
{acaricide,Others}

> <pubchem_cids>
{2272}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14627

> <plate>
PLATE 004

> <well>
E11

> <supplier_cmpd_name>
Mesalamine

> <ctcr_id>
16153

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  1  0            999 V2000
    6.4990   -5.2473    0.0000 C   0  0
    6.4987   -3.7473    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
    6.4947   -0.7442    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
    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
 10  6  1  1
 10 11  1  0
 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_L2600_Neuronal signaling compound library

> <id>
14628

> <plate>
PLATE 004

> <well>
F2

> <supplier_cmpd_name>
Hesperetin

> <ctcr_id>
2860

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{CYP2C19,HIF1A,CYP2C9,DPP4,KDM1A,CYP3A4,CA4,CA12,ALDH1A1,CYP1A2,MAPK1,HSD17B10,GSK3B,CA7,CYP2D6,REP,CYP1A1,TSHR,ATM,CYP1B1,RAB9A,RORC,AMPC,NPC1,SOAT1,SOAT2,MTTP,MAPT,FTL,SMN1,HPGD}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Membrane receptor",Transporter,"Other cytosolic protein","Unclassified protein","Cytochrome P450",Protease,Eraser,Lyase,Oxidoreductase,Kinase,"Fa
mily A G protein-coupled receptor",Hydrolase,"Nuclear receptor",Transferase,Reader,"Cytochrome P450 family 2","Serine protease","Lysine demethylase","Cytochrome P450 family 3","Cytochrome P450 family 
1","Protein Kinase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Methyl-lysine/arginine binding protein","Cytochrome P450 family 2C","Serine protease SC clan","Lysine-spe
cific demethylase","Cytochrome P450 family 3A","Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 family 2D","Glycohormone receptor","Atypical protein kinase group","Cytochrome P
450 family 1B","Nuclear hormone receptor subfamily 1 group F","Tudor domain","Cytochrome P450 2C19","Cytochrome P450 2C9","Serine protease S9B subfamily","Cytochrome P450 3A4","Cytochrome P450 1A1","C
MGC protein kinase MAPK family","CMGC protein kinase GSK family","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 
3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","Peptidases and proteinases","Chromatin modifying enzymes","Carbonic anhydrases","Kinases (EC 2.7.x.x)","Anti-infective target
s","G protein-coupled receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","Eicosanoid turnover","CYP2 family: drug metabolising subset","SC: Serine (S) Peptidases","1.14.11.- H
istone demethylases","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Glycoprotein hormone receptors",Atypical,"1F. Retinoic acid-related orphans","
SLC65 NPC-type cholesterol transporters","Prostaglandin synthases","S9: Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","Glycogen synthase kinase (GSK) family","Coronavirus (C
oV) proteins","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","GSK subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Metabolism of proteins","Signal Transduction","Transport of small molecules","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)
","Neuronal System","Vesicle-mediated transport","Metabolism of RNA","Biological oxidations","Cellular responses to stress","Peptide hormone metabolism","Intracellular signaling by second messengers",
"Metabolism of lipids","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Innate Immune System","Metabolism of amino acids and derivatives","Infectious disease","Cell Cycle Ch
eckpoints","Signaling by Rho GTPases","RNA Polymerase II Transcription","Plasma lipoprotein assembly",remodeling,"and clearance","Transmission across Chemical Synapses","Membrane Trafficking","Metabol
ism of non-coding RNA","Phase I - Functionalization of compounds","Cellular response to hypoxia","Incretin synthesis",secretion,"and inactivation","PIP3 activates AKT signaling","Biosynthesis of speci
alized proresolving mediators (SPMs)","Erythrocytes take up carbon dioxide and release oxygen","Toll-like Receptor Cascades","Branched-chain amino acid catabolism","SARS-CoV Infections","Leishmania in
fection","G1/S DNA Damage Checkpoints","Rho GTPase cycle","Generic Transcription Pathway","Plasma lipoprotein clearance","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi 
Network Vesicle Budding","snRNP Assembly","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",Synthesis,"and inactivation of Gluca
gon-like Peptide-1 (GLP-1)","PTEN Regulation","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-1 Infection","Leishmania parasite growth and surviv
al","p53-Dependent G1/S DNA damage checkpoint","RHOBTB GTPase Cycle","Transcriptional regulation by RUNX3","LDL clearance","Chylomicron assembly","Activation of NMDA receptors and postsynaptic events"
,"Golgi Associated Vesicle Biogenesis",Xenobiotics,"Regulation of PTEN gene transcription","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","SARS-CoV-1 Genome Replication and Tr
anscription","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA Damage Response","Endogenous sterols","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response an
d Cell Migration","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkyl
ated by CYP1A2","MAP kinase activation","Replication of the SARS-CoV-1 genome","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Activation of AMPK downstream of NMDARs
","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{DGAT1,MTTP,SOAT1,SOAT2}

> <broad_moa>
{"ACAT inhibitor"}

> <synonyms>
{Hesperitin,520-33-2,520332,"3',5,7-Trihydroxy-4'-methoxyflavanone","3',5,7Trihydroxy4'methoxyflavanone",(-)-hesperetin,()hesperetin,YSO2,"Cyanidanon 4'-methyl ether 1626","Cyanidanon 4'methyl ether 1
626","(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one","(S)5,7dihydroxy2(3hydroxy4methoxyphenyl)chroman4one","NSC 57654",Prestwick_908,Prestwick908,Prestwick-908,"Prestwick 908",UNII-Q9Q3
D557F1,UNIIQ9Q3D557F1,5,7,3'-Trihydroxy-,3'Trihydroxy,T2565,S2308,310012,Hesperetin,HESPERETIN}

> <pdid>
PD001966

> <targets>
{"Histamine Receptor"}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{72281}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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  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  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_L2600_Neuronal signaling compound library

> <id>
14629

> <plate>
PLATE 004

> <well>
F3

> <supplier_cmpd_name>
Drofenine hydrochloride

> <ctcr_id>
1535

> <supplier_cmpd_id>
.

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

> <pd_targets>
{CYP3A4,RORC}

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

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

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

> <broad_targets>
{}

> <broad_moa>
{}

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

> <pdid>
PD013257

> <targets>
{AChE}

> <classes>
{antispasmodic,Neuronal Signaling}

> <pubchem_cids>
{43833357,57515986,92806}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14630

> <plate>
PLATE 004

> <well>
F4

> <supplier_cmpd_name>
Isoliquiritigenin

> <ctcr_id>
2395

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
    2.5987    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
    6.4923    3.7567    0.0000 Cl  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 S   0  0
    1.3164    2.2191    0.0000 O   0  0
   -1.3163    2.2193    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  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
  3 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14631

> <plate>
PLATE 004

> <well>
F5

> <supplier_cmpd_name>
Chlormezanone

> <ctcr_id>
6659

> <supplier_cmpd_id>
.

> <smiles>
CN1C(c2ccc(Cl)cc2)[S](=O)(=O)CCC1=O

> <pd_targets>
{THRB,APEX1,PMP22,LMNA,TSPO}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Membrane receptor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group 
A","Nuclear hormone receptor subfamily 1 group A member 2"}

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","Mitochondrial-associated proteins","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Metabolism of proteins","DNA Repair","Developmental Biology","Cell Cycle",Metabolism,"Post-translational protein modification","Base Excision Repair","Nervous system development",Mitotic,"Metabolism
 of lipids",SUMOylation,"Resolution of Abasic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Metabolism of steroids","SUMO E3 ligases SUMOylate target pr
oteins","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","Metabolism of steroid hormones","SUMOylation of intracellular receptors","PCNA-
Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Pregnenolone biosynthesis","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{GABRA1}

> <broad_moa>
{"GABA receptor modulator"}

> <synonyms>
{chlormezanone,80-77-3,80773,Chlormethazanone,Trancopal,Chlormethazone,Chlormezanon,Clormetazanone,Clormetazon,Phenarol,dl-Chlormezanone,dlChlormezanone,Clorilax,Miorilax,Myolespen,Rilansyl,Rilaquil,R
ilassol,Supotran,Trancote,Alinam,Banabin,Bisina,Tanafol,Rexan,Rilax,T0715,2300062,Prestw-336,Chlormezanone,CHLORMEZANONE}

> <pdid>
PD000086

> <targets>
{GABA Receptor}

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

> <pubchem_cids>
{2717}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
    5.0536    0.2477    0.0000 Cl  0  0
   -0.2237   -5.5078    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
    2.5532   -4.4223    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
   -2.5973    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 O   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 O   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
  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21  4  1  0
 21  8  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14632

> <plate>
PLATE 004

> <well>
F6

> <supplier_cmpd_name>
Molindone hydrochloride

> <ctcr_id>
6002

> <supplier_cmpd_id>
.

> <smiles>
Cl.CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12

> <pd_targets>
{BLM,CYP3A4,LMNA,CHRM1,HTR2A,DRD2,HTR7,HRH1,HTR1A,CYP2C19,CYP1A2,FFP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor",Transferase,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochrome
 P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3A","Monoamine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 3A4","Acetylcholine receptor","Sero
tonin receptor","Dopamine receptor","Histamine receptor","Cytochrome P450 2C19","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Dopamine receptors","Histamine receptors","CYP2
 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Cell Cycle","Signal Transduction",Disease,"DNA Double-Strand Break Repair","Metabolism of lipids",Mitotic,"Signaling by GPCR","Infectious disease","Biological oxidations","Ho
mology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","GPCR ligand binding","Leishmania infection","Phase I - Functionalization of compounds","HDR through Homol
ogous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and s
urvival","Cytochrome P450 - arranged by substrate type","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Mitotic Anaphase","Amine ligand-binding receptors","Anti-inflammatory r
esponse favouring Leishmania parasite infection",Xenobiotics,"Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholi
ne receptors","Serotonin receptors","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","CYP2E1 reactions","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>
{DRD2,HRH1,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"Molindone hydrochloride",15622-65-8,15622658,Moban,"Molindone HCl","Molindone (hydrochloride)",Lidone,EN-1733A,EN1733A,MFCD01718304,DSSTox_CID_25417,DSSToxCID25417,DSSTox-CID-25417,"DSSTox CID 25417
",DSSTox_RID_80866,DSSToxRID80866,DSSTox-RID-80866,"DSSTox RID 80866",DSSTox_GSID_45417,DSSToxGSID45417,DSSTox-GSID-45417,"DSSTox GSID 45417",SMR000499578,"EN 1733A","Molindone hydrochloride (USAN:USP
)","EN 1733 A","Moban (",T0716,SAM002548933,Prestw-1035,CPD000499578}

> <pdid>
PD009446

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9883259,27421,57455770}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 39 36  0  0  0  0            999 V2000
   16.5990   -3.3702    0.0000 I   0  5
   14.0990   -3.3702    0.0000 I   0  5
   11.5990   -3.3702    0.0000 I   0  5
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  3
    6.4964    0.7598    0.0000 C   0  0
    7.3612    1.2619    0.0000 C   0  0
    7.8216    0.0282    0.0000 C   0  0
    7.8190    1.0282    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
   -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
   -6.4990   -0.7410    0.0000 N   0  3
   -7.8003   -1.4887    0.0000 C   0  0
   -9.0983   -0.7369    0.0000 C   0  0
   -6.4964    0.7598    0.0000 C   0  0
   -5.1965    1.5083    0.0000 C   0  0
   -6.5045   -2.2709    0.0000 C   0  0
   -7.8058   -3.0170    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
    2.6078   -5.9988    0.0000 N   0  3
    2.6109   -7.4996    0.0000 C   0  0
    3.9110   -8.2477    0.0000 C   0  0
    3.9062   -5.2461    0.0000 C   0  0
    3.9045   -3.7461    0.0000 C   0  0
    1.2856   -6.7685    0.0000 C   0  0
    1.2901   -8.2685    0.0000 C   0  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
  6 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
 22 27  1  0
 27 28  1  0
 18 29  2  0
 29 14  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
M  CHG  6   1  -1   2  -1   3  -1   6   1  22   1  33   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14633

> <plate>
PLATE 004

> <well>
F7

> <supplier_cmpd_name>
Gallamine triethiodide

> <ctcr_id>
902

> <supplier_cmpd_id>
.

> <smiles>
[I-].[I-].[I-].CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC

> <pd_targets>
{CHRM2,TSHR,HIF1A,ACHE,CHRM1,FFP,LMNA,ALOX15,CHRNA1,CHRNB1,CHRND,CHRNE,CHRNG,CHRNA2}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Other nuclear protein","Ion channel","Family A G protein-coupled receptor",Hydrolase,Transferase,Oxidoreductase,"Ligand-gated ion channel","Small mo
lecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Nicotinic acetylcholine receptor","Monoamine receptor","Glycohormone receptor","Nicotinic acetylcholine receptor alpha subunit","Ac
etylcholine receptor"}

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

> <pathway_reactome>
{"Signal Transduction",Disease,"Cellular responses to external stimuli",Metabolism,"Cell Cycle","Neuronal System","Signaling by GPCR","Infectious disease","Cellular responses to stress","Metabolism of
 lipids",Mitotic,"Transmission across Chemical Synapses","GPCR ligand binding","Leishmania infection","Cellular response to hypoxia","Phospholipid metabolism","M Phase","Biosynthesis of specialized pr
oresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Oxygen-dependent prolin
e hydroxylation of Hypoxia-inducible Factor Alpha","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Acetylcholine binding and downstream events",
"Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Postsynaptic nicotinic acetylc
holine receptors","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resol
vins","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CHRM2,CHRNA1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"GALLAMINE TRIETHIODIDE",65-29-2,65292,Flaxedil,Benzkurin,Pirolakson,Sincurarine,Syncurarine,Gallaflex,Parexyl,Pyrolaxon,Relaxan,Remyolan,Retensin,Tricuran,"Gallamone triethiodide","Gallamine iodide"
,"Benzcurine iodide","Miowas G",Galla,T0720,S2471,1500312,Prestw-157,"Gallamine triethiodide","Gallamine Triethiodide"}

> <pdid>
PD013256

> <targets>
{AChR}

> <classes>
{"muscle relaxant (skeletal)","Neuronal Signaling"}

> <pubchem_cids>
{6172}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 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
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.1996    1.4928    0.0000 C   0  0
    3.8964   -0.7545    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
   -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
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7954   -2.9959    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8940   -5.2509    0.0000 O   0  0
   -2.5939   -5.9990    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   -2.2500    0.0000 H   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  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  1  0
 15 16  1  0
 14 17  2  3
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  3
 21 12  1  0
 21 22  1  0
 22  9  1  0
 22 23  1  1
 22 24  1  0
 24  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14634

> <plate>
PLATE 004

> <well>
F8

> <supplier_cmpd_name>
Tetrabenazine

> <ctcr_id>
11046

> <supplier_cmpd_id>
.

> <smiles>
O=C1[C@H](CC(C)C)CN2CCC3=CC(OC)=C(OC)C=C3[C@@]2([H])C1

> <pd_targets>
{KDM4E,TSHR,HSD17B10,SLC18A2,ALDH1A1,MAPK1,MAPT,HPGD,SLC18A1,POLB,SCN1A,SCN2A,SCN3A,MTOR,DRD2}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Transporter,"Other cytosolic protein","Ion channel",Eraser,"Family A G protein-coupled receptor",Oxidoreductase,"Electrochemical transporter",Kinase,
"Voltage-gated ion channel","Lysine demethylase","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Protein Kinase","Voltage-gated sodium channel","Small molecule receptor (famil
y A GPCR)","Jumonji domain-containing","Glycohormone receptor","SLC18 family of vesicular amine transporters","CMGC protein kinase group","Atypical protein kinase group","Monoamine receptor","CMGC pro
tein kinase MAPK family","Atypical protein kinase PIKK family","Dopamine receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.14.11.- Histone demethy
lases","Glycoprotein hormone receptors","SLC18 family of vesicular amine transporters","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases",Atypical,"Dopamine receptors","Mitogen-
activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Neuronal System","Immune System","Transport of small molecules","DNA Repair","Gene expression (Transcription)","Signal Transduction","Infectious disease","Metabolism of amino acid
s and derivatives","Transmission across Chemical Synapses","Biological oxidations","Innate Immune System","Metabolism of lipids","SLC-mediated transmembrane transport","Base Excision Repair","RNA Poly
merase II Transcription","Signaling by GPCR","Leishmania infection","Branched-chain amino acid catabolism","Neurotransmitter release cycle","Phase I - Functionalization of compounds","Toll-like Recept
or Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions and a
mine compounds","Resolution of Abasic Sites (AP sites)","Generic Transcription Pathway","GPCR ligand binding","Leishmania parasite growth and survival","Dopamine Neurotransmitter Release Cycle","Ethan
ol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Na+/Cl- dependent neurotransmitter transporters","Resolut
ion of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania para
site infection","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","Regulation of
 TP53 Activity","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Activation of AMPK downstream of NMDARs","Regulation of TP53 Express
ion and Degradation","Dopamine receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC18A1,SLC18A2}

> <broad_moa>
{"vesicular monoamine transporter inhibitor"}

> <synonyms>
{(+)-Tetrabenazine,(+)Tetrabenazine,1026016-83-0,1026016830,"(3R,11Br)-Tetrabenazine","(3R,11Br)Tetrabenazine",UNII-69ENL3U6BF,UNII69ENL3U6BF,69ENL3U6BF,CHEMBL61636,CHEBI:64029,"(+)-Ro 1-9569","(+)Ro 
19569","Tetrabenazine, (+)-","Tetrabenazine, (+)",(+)-Tbz,(+)Tbz,"(3R,11bR)-Tbz","(3R,11bR)Tbz","Tetrabenazine R,R-form (MI)","Tetrabenazine R,Rform (MI)","Tetrabenazine ((+)-)","Tetrabenazine ((+))",
ZINC751,SCHEMBL340,T3534,T0719,TETRABENAZINE,Tetrabenazine}

> <pdid>
PD000461

> <targets>
{D2,"Synaptic vesicular amine transporter"}

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

> <pubchem_cids>
{667453}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
    6.0333   -7.4056    0.0000 O   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 C   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 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
   -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
    4.9531   -1.9978    0.0000 N   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 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  8 15  2  0
 15 16  1  0
 16  6  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_L2600_Neuronal signaling compound library

> <id>
14635

> <plate>
PLATE 004

> <well>
F9

> <supplier_cmpd_name>
Oxaprozin

> <ctcr_id>
1986

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3

> <pd_targets>
{SHMT2,MAPK1,PTGS1,KDM4E,PMP22,EPHX2,HPGD,CYP3A4,C5,TSHR,PTGS2,LMNA,LEF,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Secreted protein","Membrane receptor","Other nuclear protein",Transporter,Transferase,Kinase,Oxidoreductase,Eraser,Protease,"Cytochrome P450","Fa
mily A G protein-coupled receptor","Primary active transporter","Protein Kinase","Lysine demethylase","Serine protease","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Metallo protease"
,"ATP-binding cassette","CMGC protein kinase group","Jumonji domain-containing","Serine protease SC clan","Cytochrome P450 family 3A","Glycohormone receptor","Metallo protease MAE clan","ABCC subfamil
y","CMGC protein kinase MAPK family","Serine protease S33 family","Cytochrome P450 3A4","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Eicosanoid turnover","Chromatin modifying enzymes",Hydrolases,"Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter 
family","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Cyclooxygenase,"1.14.11.- Histone demethylases","Prostaglandin synthases","CYP3 family","Glycoprotein hormone receptors","ABCC subfamily","Mitog
en-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Developmental Biology","Signal Transduction",Disease,"Cell Cycle",Hemostasis,"Metabolism of vitamins and cofactors","Innate Immune System","Metabolism of lipids","Nervous 
system development","Signaling by GPCR","Infectious disease",Mitotic,"Platelet activation","signaling and aggregation","Metabolism of water-soluble vitamins and cofactors","Toll-like Receptor Cascades
","Fatty acid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Leishmania infection","M P
hase","Uptake and actions of bacterial toxins","Response to elevated platelet cytosolic Ca2+","Metabolism of folate and pterines","Toll Like Receptor 5 (TLR5) Cascade","Arachidonic acid metabolism","B
iosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Uptake and functi
on of anthrax toxins","Platelet degranulation","MyD88 cascade initiated on plasma membrane","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of maresins","Biosynthesis of D-serie
s resolvins","Peptide ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","MAP kinase activation","Biosynthe
sis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Env
elope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW106,oxaprozin,21256-18-8,21256188,Daypro,"3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid","3(4,5Diphenyl1,3oxazol2yl)propanoic acid",Alvo,"3-(4,5-Diphenyloxazol-2-yl)propanoic acid","3(4,5Diphen
yloxazol2yl)propanoic acid",Oxaprozine,Oxaprozinum,Deflam,"Oxaprozine (INN-French)","Oxaprozine (INNFrench)","Oxaprozinum (INN-Latin)","Oxaprozinum (INNLatin)",WY-21743,WY21743,"Oxaprozina (INN-Spanis
h)","Oxaprozina (INNSpanish)",T0708,SAM001246770,1505267,Prestw-1060,Oxaprozin,CPD000058286,OXAPROZIN}

> <pdid>
PD000533

> <targets>
{COX,NF-ºB}

> <classes>
{antiinflammatory,Immunology/Inflammation,NF-ºB}

> <pubchem_cids>
{4614}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  7  7  0  0  1  0            999 V2000
    1.6317   -2.2458    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    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  2  1  0
  6  7  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14636

> <plate>
PLATE 004

> <well>
F10

> <supplier_cmpd_name>
L-Cycloserine

> <ctcr_id>
1288

> <supplier_cmpd_id>
.

> <smiles>
N[C@@H]1CONC1=O

> <pd_targets>
{BLM,NFO,SMN1,GRIN2C,CYP3A4,LMNA,HIF1A,GRIN1,GRIN2A,GRIN2B,GRIN2D,GRIN3A,GRIN3B,KMT2A,MEN1,MAPK1,TSHR,HSD17B10,ALR,DDL,DDLA}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Epigenetic regulator","Ion channel","Other nuclear protein","Transcription factor","Membrane receptor",Reader,"Ligand-gated ion channel","Cytochrome P450",Kinase,"Family A G protein
-coupled receptor",Oxidoreductase,Isomerase,Ligase,"Methyl-lysine/arginine binding protein","Ionotropic glutamate receptor","Cytochrome P450 family 3",Bromodomain,"Protein Kinase","Peptide receptor (f
amily A GPCR)","Tudor domain","NMDA receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Glycohormone receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kina
se ERK1"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Ionotropic glutamate receptors","CYP3 family","CMGC: Containing CD
K",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","HDR through Homologous Recombination (HRR)","Ho
mologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange","Metabolism of RNA","Neuronal System",Metabolism,"Cell Cycle","Cellular responses to externa
l stimuli","Immune System",Disease,"Metabolism of non-coding RNA","Transmission across Chemical Synapses","Metabolism of lipids",Mitotic,"Cellular responses to stress","Innate Immune System","Infectio
us disease","Metabolism of amino acids and derivatives","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","
M Phase","Cellular response to hypoxia","Toll-like Receptor Cascades","Leishmania infection","Branched-chain amino acid catabolism","Activation of NMDA receptors and postsynaptic events","Biosynthesis
 of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and 
survival","Post NMDA receptor activation events","Biosynthesis of maresins","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite in
fection","Long-term potentiation","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase 
activation","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear e
vents mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{GRIN1}

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

> <synonyms>
{CYCLOSERIN,D-cycloserine,Dcycloserine,cycloserine,68-41-7,68417,Seromycin,orientomycin,Oxamycin,Cyclo-D-serine,CycloDserine,Cyclorin,D-4-amino-3-isoxazolidinone,D4amino3isoxazolidinone,Cicloserina,Fa
rmiserina,Miroseryn,Tisomycin,Wasserina,Closina,D-4-amino-3-isoxazolidone,D4amino3isoxazolidone,alpha-Cycloserine,alphaCycloserine,(+)-4-Amino-3-iso,(+)4Amino3iso,T0710,T1589,SAM002264599,SAM001247014
,1500215,Prestw-1089,L-Cycloserine,D-Cycloserine,CPD000058313,CYCLOSERINE,(S)-(-)-Cycloserine}

> <pdid>
PD000159

> <targets>
{}

> <classes>
{"antibacterial (tuberculostatic)"}

> <pubchem_cids>
{6234,51670069}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 23  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 N   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
    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 S   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 C   0  0
   -3.8964   -0.7545    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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  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  1  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
 23 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14637

> <plate>
PLATE 004

> <well>
F11

> <supplier_cmpd_name>
Suloctidil

> <ctcr_id>
1972

> <supplier_cmpd_id>
.

> <smiles>
CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1

> <pd_targets>
{ALDH1A1,FFP,RORC,CYP3A4,MAPK1,TP53,ALOX15,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,CACNG2
,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8,XBP1,DDIT3,SLC6A2,SLC6A3,CHRM5,HTR2B,ADORA3,CHRM3,TACR2,ADRA2A,HRH1,EGFR,FYN,ADRA2C,CHRM4,HTR1A,SLC6A4,SIGMAR1,DRD3,HRH2,ADRB3,CHRM1,NPSR1,CYP1A2,LMNA,TSHR,C
YP2D6,CYP2C9,HIF1A,KMT2A,MEN1,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel","Unclassified protein",Transporter,"Membrane receptor","Other nuclear protein","Epigenetic regulator",Oxidoreductase,Transferase,"Nuclear receptor","Cytoch
rome P450",Kinase,"Voltage-gated ion channel","Electrochemical transporter","Family A G protein-coupled receptor",Reader,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Protein Kina
se","Voltage-gated calcium channel","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family
 2",Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","CMGC protein kinase group","SLC06 neurotransmitter transporter family","Monoamine receptor","Nucleotide-like
 receptor (family A GPCR)","Short peptide receptor (family A GPCR)","TK protein kinase group","Cytochrome P450 family 1A","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 family 2C
","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Acetylcholine receptor","Serotonin receptor","Adenosine receptor","Neurokinin recepto
r","Adrenergic receptor","Histamine receptor","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Dopamine receptor","Neuropeptide receptor","Cytochrome P450 1A1","Cytochrome P
450 2D6","Cytochrome P450 2C9","Cytochrome P450 2C19","CMGC protein kinase ERK1","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Eicosanoid turnover","SLC superfamily of solute carriers","G protein-coupl
ed receptors","Catalytic receptors","Sigma receptors","1F. Retinoic acid-related orphans","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"SLC6 neurotransmitter transporter
 family","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Adenosine receptors","Tachykinin receptors",Adrenoceptors,"Histamine receptors","Receptor kinases","Dopamine receptors"
,"Neuropeptide S receptor","CYP1 family","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","Monoamine transporter subfamily","T
K: Tyrosine kinase","ERK subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Cell Cycle","Metabolism of proteins",Disease,"Signal Transduction","Neuronal System","Cellular responses to external stimuli","Biological
 oxidations","RNA Polymerase II Transcription","Metabolism of lipids","Innate Immune System","Cell Cycle Checkpoints","Unfolded Protein Response (UPR)","Disorders of transmembrane transporters","Signa
ling by GPCR","Infectious disease","Transmission across Chemical Synapses",Mitotic,"Cellular responses to stress","Phase I - Functionalization of compounds","Generic Transcription Pathway","Biosynthes
is of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","ATF6 (ATF6-alpha) activates chaperones","SLC transporter disorders","GPCR ligand binding",
"GPCR downstream signalling","HIV Infection","Neurotransmitter clearance","SARS-CoV Infections","Leishmania infection","M Phase","Cellular response to hypoxia","Ethanol oxidation","Transcriptional reg
ulation by RUNX3","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","ATF6 (ATF6-alpha) activates ch
aperone genes","FOXO-mediated transcription","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Class A/1 (Rhodopsin-like recepto
rs)","G alpha (q) signalling events","Host Interactions of HIV factors","Serotonin clearance from the synaptic cleft","Potential therapeutics for SARS","Leishmania parasite growth and survival","Cytoc
hrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","RUNX3 Regulates Immune Response and Cell Migration
","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","FOXO-mediated transcription of cell death genes","Amine 
ligand-binding receptors","Nucleotide-like (purinergic) receptors","Peptide ligand-binding receptors","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disea
se pathogenesis","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase","Biosynthesis of maresin-like SPMs","MAP kinase activation","Stabilization of p53",
"Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptors","Serotonin receptors","Adenosine P1 receptors","Tachykinin receptors bind tachykinins",Adrenoceptors,"His
tamine receptors","EGFR Transactivation by Gastrin","Nef and signal transduction","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated 
or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Initiation o
f Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{suloctidil,54063-56-8,54063568,Suloctdil,2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol,2(octylamino)1(4propan2ylsulfanylphenyl)propan1ol,1-(4-Isopropylthiophenyl)-2-n-octylaminopropanol,1
(4Isopropylthiophenyl)2noctylaminopropanol,2-(octylamino)-1-(4-(propan-2-ylthio)phenyl)-1-propanol,2(octylamino)1(4(propan2ylthio)phenyl)1propanol,NCGC00018301-02,NCGC0001830102,DSSTox_CID_25638,DSSTo
xCID25638,DSSTox-CID-25638,"DSSTox CID 25638",DSSTox_RID_81019,DSSToxRID81019,DSSTox-RID-81019,"DSSTox RID 81019",T0712,1501153,Suloctidil,SULOCTIDIL}

> <pdid>
PD001490

> <targets>
{}

> <classes>
{"peripheral vasodilator"}

> <pubchem_cids>
{5354}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  7  6  0  0  0  0            999 V2000
    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
    2.6000   -1.5000    0.0000 O   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 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  3  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14638

> <plate>
PLATE 004

> <well>
G2

> <supplier_cmpd_name>
Cyanoacetohydrazide

> <ctcr_id>
11047

> <supplier_cmpd_id>
.

> <smiles>
NNC(=O)CC#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-Cyanoacetohydrazide,2Cyanoacetohydrazide,Cyanoacetohydrazide,Cyacetacide,140-87-4,140874,"Cyanoacetic acid hydrazide",Cyanoacethydrazide,Cyacetacid,Cyacetazid,Cyacetazide,Mackreazid,Neohydrazid,Arm
azal,Cianazil,Cyanazide,Cyanizide,Cyazide,Dictycide,Dictyzide,Hi,T0704}

> <pdid>
PD001299

> <targets>
{GSK-3,Bacterial}

> <classes>
{PI3K/Akt/mTOR signaling,Stem Cells,Anti-infection}

> <pubchem_cids>
{8820}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14639

> <plate>
PLATE 004

> <well>
G3

> <supplier_cmpd_name>
Simvastatin

> <ctcr_id>
3301

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14640

> <plate>
PLATE 004

> <well>
G4

> <supplier_cmpd_name>
Allopurinol

> <ctcr_id>
11049

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14641

> <plate>
PLATE 004

> <well>
G5

> <supplier_cmpd_name>
Niflumic acid

> <ctcr_id>
3764

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    9.4554   -0.4782    0.0000 Cl  0  0
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    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
   -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
    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
  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  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  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14642

> <plate>
PLATE 004

> <well>
G6

> <supplier_cmpd_name>
Amitriptyline hydrochloride

> <ctcr_id>
11051

> <supplier_cmpd_id>
.

> <smiles>
Cl.CN(C)CCC=C1c2ccccc2CCc2ccccc12

> <pd_targets>
{MAPT,ALDH1A1,TP53,LEF,LMNA,PMP22,FFP,KMT2A,MEN1,NFO,TGR,ALD,KDM4E,CYP3A4,HTR2C,LPAR1,NFKB1,CYP2D6,ADRA1B,ADRA1A,CHRM2,HTR6,ADRA2A,HTR7,SLC6A2,SLC6A3,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ADRA2C,HRH1,CHRM1,
SIGMAR1,CHRM3,HTR2A,SLC6A4,KCNH2,HRH2,SCN7A,CYP1A2,RET,DRD2,CHRM4,CHRM5,HTR1B,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN8A,SCN9A,ALB,KCNJ6,HSD17B10,HRH4,HTR1A,GSC2,HTR1D,HTR1F,HTR2B,HTR3A,HTR3B,H
TR4,HTR5A,HTR5B,DRD3,MTOR,DRD5,ADRA1D,ADRA2B,NTRK1,SLC22A1,KCNJ5,OPRD1,OPRK1,NTRK2,KCNQ2,KCNA1,OPRM1,KCNQ3,KCNH6,KCNH7}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein","Epigenetic regulator","Membrane receptor",Transporter,"Ion channel","Secreted protein",Oxidored
uctase,Protease,Transferase,Reader,Hydrolase,Eraser,"Cytochrome P450","Family A G protein-coupled receptor","Electrochemical transporter","Voltage-gated ion channel",Kinase,"Metallo protease",Bromodom
ain,"Lysine demethylase","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Voltage-gated calcium channel","Potassium
 channels","Voltage-gated sodium channel","Cytochrome P450 family 1","Protein Kinase","Peptide receptor (family A GPCR)","Metallo protease MAE clan","Jumonji domain-containing","Cytochrome P450 family
 3A","Monoamine receptor","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","Voltage-gated potassium channel","Cytochrome P450 family
 1A","TK protein kinase group","Inwardly rectifying potassium channel","Atypical protein kinase group","SLC22 family of organic cation and anion transporters","Short peptide receptor (family A GPCR)",
"Metallo protease M34 family","Cytochrome P450 3A4","Serotonin receptor","EDG receptor","Cytochrome P450 2D6","Adrenergic receptor","Acetylcholine receptor","Histamine receptor","Cytochrome P450 1A1",
"Tyrosine protein kinase Ret family","Dopamine receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase Trk family","Opioid receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Ion channels","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Sigma recepto
rs","Voltage-gated ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","1.14.11.- Histone demethylases","CYP3 family","5-Hydroxytryptamine receptors","Lysophospholipid (LPA) receptors","CYP2 fa
mily: drug metabolising subset",Adrenoceptors,"Acetylcholine receptors (muscarinic)","SLC6 neurotransmitter transporter family","Histamine receptors","Potassium channels","CYP1 family","Receptor kinas
es","Dopamine receptors","Voltage-gated sodium channels",Atypical,"Voltage-gated calcium channels","SLC22 family of organic cation and anion transporters","Opioid receptors","Monoamine transporter sub
family","Voltage-gated potassium channels","TK: Tyrosine kinase","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Organic cation transporters (
OCT)","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Type XIV RTKs: RET","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Cell Cycle",Disease,"Developmental Biology","Signal Transduction","Immune System","Muscle contraction","Gene expression (Transcription)","Transport of small molecules","
Transmission across Chemical Synapses","Biological oxidations","Cell Cycle Checkpoints","Infectious disease",Mitotic,"Nervous system development","Metabolism of lipids","Signaling by GPCR","Cytokine S
ignaling in Immune system","Disorders of transmembrane transporters","Cardiac conduction","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine 
Kinases","SLC-mediated transmembrane transport","Potassium Channels","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","G1/S DNA Damage Check
points","Uptake and actions of bacterial toxins","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand bin
ding","Signaling by Interleukins","Leishmania infection","SLC transporter disorders","SARS-CoV Infections","Neurotransmitter clearance","Phase 3 - rapid repolarisation","Axon guidance","Metabolism of 
steroids","Branched-chain amino acid catabolism","Generic Transcription Pathway","Signaling by NTRKs","Transport of bile salts and organic acids","metal ions and amine compounds","Voltage gated Potass
ium channels","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Uptake and function of anthrax toxins"
,"Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","Leishmania 
parasite growth and survival","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Potential therapeutics for SARS","Serotonin clea
rance from the synaptic cleft","L1CAM interactions","RET signaling","Bile acid and bile salt metabolism","GABA receptor activation","Transcriptional Regulation by TP53","NCAM signaling for neurite out
-growth","Signaling by NTRK1 (TRKA)","Organic cation/anion/zwitterion transport","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Post NMDA receptor activation events","p53-Depen
dent G1 DNA Damage Response","Mitotic Anaphase","Biosynthesis of maresins","Amine ligand-binding receptors","Lysosphingolipid and LPA receptors","Interleukin-1 signaling",Xenobiotics,"Anti-inflammator
y response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Recycling of bile acids and salts","GABA B receptor activation","Regulation of TP53 Activity","NCAM1 interact
ions","Signalling to ERKs","Organic cation transport","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Activation of TRKA receptors","Opioid Signalling","Activatio
n of AMPK downstream of NMDARs","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Serotonin receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2E1
 reactions",Adrenoceptors,"Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated b
y CYP1A2","Dopamine receptors","Activation of GABAB receptors","Regulation of TP53 Expression and Degradation","Prolonged ERK activation events","NGF-independant TRKA activation","G-protein activation
","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradat
ion","ARMS-mediated activation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRB1,ADRB2,ADRB3,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HRH1,HRH2,HRH4,HTR1A,HTR1B,HTR1D,HTR2A,HTR2C,HTR6,HTR7,KCNA1,KCND2,KCND3,KCNQ2,KCNQ3,NTRK1,NTRK2,OPRD1,OPRK1,OPRM1,SIGMAR1,
SLC6A2,SLC6A4}

> <broad_moa>
{"norepinephrine inhibitor","norepinephrine reuptake inhibitor","serotonin receptor antagonist","serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{"Amitriptyline hydrochloride",549-18-8,549188,"Amitriptyline HCl",Annoyltin,Tryptizol,Domical,Lentizol,Saroten,Endep,"Elavil hydrochloride",Amineurin,Amitrip,Anapsique,Laroxyl,Syneudon,Tryptine,Amavi
l,Ami-Anelun,AmiAnelun,Apo-Amitriptyline,ApoAmitriptyline,Da,T0678}

> <pdid>
PD010103

> <targets>
{5-HT,5-HT2,5-HT4,"Norepinephrine receptor",¦Ò1}

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

> <pubchem_cids>
{11065}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 17  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 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
   -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
   -3.9038    5.2484    0.0000 Cl  0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    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  1  0
  6  8  2  0
  8  2  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
 15 16  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14643

> <plate>
PLATE 004

> <well>
G7

> <supplier_cmpd_name>
Lamotrigine

> <ctcr_id>
4982

> <supplier_cmpd_id>
.

> <smiles>
Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl

> <pd_targets>
{CYP2D6,MAPK1,BLM,DFRA17,SCN2A,SCN1A,SCN3A,SCN10A,PMP22,CHRM1,SCN4A,SCN5A,SCN9A,SCN11A,SCN7A,SCN8A,CACNA1E,ADORA1,ADORA2A,ADRA1A,ADRA2A,ADRB1,DRD1,DRD5,DRD2,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,G
ABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,HRH1,OPRK1,CHRNA1,HTR2A,HTR3A,GRIA1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein","Membrane receptor","Cytochrome P450",Kinase,Oxidoreductase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","C
ytochrome P450 family 2","Protein Kinase","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","GABA-A receptor","Peptide receptor (family A GPCR)",
"Nicotinic acetylcholine receptor","5HT3 receptor","Ionotropic glutamate receptor","Cytochrome P450 family 2D","CMGC protein kinase group","Monoamine receptor","Nucleotide-like receptor (family A GPCR
)","Short peptide receptor (family A GPCR)","Nicotinic acetylcholine receptor alpha subunit","AMPA receptor","Cytochrome P450 2D6","CMGC protein kinase MAPK family","Acetylcholine receptor","Adenosine
 receptor","Adrenergic receptor","Dopamine receptor","Histamine receptor","Opioid receptor","Serotonin receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cytochrome P450","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","G protein-coupled receptors","Ligand-gated ion channels","CYP2 family: drug metabolising subset
","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Voltage-gated sodium channels","Acetylcholine receptors (muscarinic)","Voltage-gated calcium channels","Adenosine receptors",Adrenoceptors,"Dopamine 
receptors","Histamine receptors","Opioid receptors","Nicotinic acetylcholine receptors","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors","Ionotropic glutamate receptors","Mitogen-activated
 protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","DNA Repair","Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Metabolism of proteins","Biological oxidations","Inn
ate Immune System","DNA Double-Strand Break Repair","Nervous system development","Signaling by GPCR","Integration of energy metabolism","Infectious disease","RNA Polymerase II Transcription","Transmis
sion across Chemical Synapses","Post-translational protein modification","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Homology Directed Repair","Axon guidance","EGR2 and S
OX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Regulation of insulin secretion","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and pos
tsynaptic signal transmission","Asparagine N-linked glycosylation","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR) or S
ingle Strand Annealing (SSA)","L1CAM interactions","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Transcriptional Regulation by MECP2","Acetylcholine binding and dow
nstream events","Transport to the Golgi and subsequent modification",Xenobiotics,"MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)","Interaction between L1 and A
nkyrins","Amine ligand-binding receptors","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","MECP2 regulates neuronal receptors and channels
","Postsynaptic nicotinic acetylcholine receptors","ER to Golgi Anterograde Transport","CYP2E1 reactions","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine
 receptors","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Dopamine receptors","Histamine receptors","Highly calcium permeable postsynaptic nicotinic
 acetylcholine receptors","Serotonin receptors","Cargo concentration in the ER","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange"
,"ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"serotonin receptor antagonist","sodium channel blocker"}

> <synonyms>
{lamotrigine,84057-84-1,84057841,"6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine","6(2,3Dichlorophenyl)1,2,4triazine3,5diamine",Lamictal,"Lamictal Cd","Lamictal XR","Lamotriginum (Latin)","Lamotrig
ina (Spanish)",Lamotriginum,"BW 430C",BW-430C,BW430C,Lamotrigina,"Lamictal ODT",3,5-Diamino-6-(2,5Diamino6(2,3-dichl,3dichl,T0680,SAM001246697,1505610,Prestw-1492,Lamotrigine,CPD000058464,LAMOTRIGINE}

> <pdid>
PD000352

> <targets>
{Autophagy,Sodium Channel}

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

> <pubchem_cids>
{3878}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14644

> <plate>
PLATE 004

> <well>
G8

> <supplier_cmpd_name>
Ribavirin

> <ctcr_id>
5961

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 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 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
    0.0031   -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
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
   -0.0020    3.0008    0.0000 C   0  0
   -1.3030    3.7490    0.0000 C   0  0
   -2.6024    2.9995    0.0000 C   0  0
   -3.9012    3.7500    0.0000 C   0  0
   -3.9006    5.2500    0.0000 C   0  0
   -2.6013    5.9995    0.0000 C   0  0
   -1.3026    5.2491    0.0000 C   0  0
    1.2969    3.7525    0.0000 C   0  0
    2.5983    3.0066    0.0000 C   0  0
    3.8951    3.7606    0.0000 C   0  0
    3.8905    5.2606    0.0000 C   0  0
    2.5891    6.0066    0.0000 C   0  0
    1.2924    5.2526    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  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
  3 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
 16 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  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14645

> <plate>
PLATE 004

> <well>
G9

> <supplier_cmpd_name>
Stugeron

> <ctcr_id>
3036

> <supplier_cmpd_id>
.

> <smiles>
C1CN(CCN1C\C=C\c2ccccc2)C(c3ccccc3)c4ccccc4

> <pd_targets>
{CHRM1,CYP3A4,MAPK1,ABCB11,ALDH1A1,ADRA1A,NPSR1,GAA,HRH4,ADRA1B,LMNA,HIF1A,GMNN,ESR2,SCN1A,SCN2A,SCN3A,NFO,ADRA2A,DRD3,HTR1A,HTR2B,SLC6A4,CHRM5,OPRM1,DRD2,SIGMAR1,CHRM3,ADRA2C,SLC6A2,HRH1,HTR2A,ADRA1D
,ADRA2B,CHRM4,SLC6A3,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNA1G,CACNA1H,CACNA1I,DRD1,DRD5,CHRM2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Other nuclear protein","Transcription factor","Unclassified protein","Ion channel","Family A G protein-coupled receptor","Cytochrome P450",Kinase,"Primary acti
ve transporter",Oxidoreductase,Hydrolase,Protease,"Nuclear receptor","Voltage-gated ion channel","Electrochemical transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Pro
tein Kinase","ATP-binding cassette","Peptide receptor (family A GPCR)","Cysteine protease","Nuclear hormone receptor subfamily 3","Voltage-gated sodium channel","SLC superfamily of solute carriers","V
oltage-gated calcium channel","Monoamine receptor","Cytochrome P450 family 3A","CMGC protein kinase group","ABCB subfamily","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Nuclea
r hormone receptor subfamily 3 group A","SLC06 neurotransmitter transporter family","Acetylcholine receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Adrenergic receptor","Neuropeptide
 receptor","Histamine receptor","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group A member 2","Dopamine receptor","Serotonin receptor","Opioid receptor","CMGC protein kinase E
RK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Ion channels","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","3.2.1.- Glycosi
dases","Nuclear hormone receptors","SLC superfamily of solute carriers","Sigma receptors","Voltage-gated ion channels","Acetylcholine receptors (muscarinic)","CYP3 family","CMGC: Containing CDK",MAPK,
GSK3,"CLK families","ABCB subfamily",Adrenoceptors,"Neuropeptide S receptor","Histamine receptors","Steroid hormone receptors","Dopamine receptors","5-Hydroxytryptamine receptors","SLC6 neurotransmitt
er transporter family","Opioid receptors","Voltage-gated calcium channels","Mitogen-activated protein kinases (MAP kinases)","3A. Estrogen receptors","Monoamine transporter subfamily","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System",Disease,"Cell Cycle","Cellular responses to external stimuli","Neuronal System","Developmental Biology","Signaling by GPCR","Metabolism of lipids","In
nate Immune System","Biological oxidations","Infectious disease","Diseases of metabolism",Mitotic,"Cellular responses to stress","Intracellular signaling by second messengers","Transmission across Che
mical Synapses","Disorders of transmembrane transporters","Nervous system development","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","
Metabolism of steroids","Phase I - Functionalization of compounds","Leishmania infection","Diseases of carbohydrate metabolism","M Phase","Cellular response to hypoxia","Mitotic G1 phase and G1/S tran
sition","PIP3 activates AKT signaling","Neurotransmitter clearance","GPCR downstream signalling","SARS-CoV Infections","SLC transporter disorders","Axon guidance","Class A/1 (Rhodopsin-like receptors)
","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Ethanol oxidation","Leishmania parasite growth and survival","Glycogen storage diseases
","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G1/S Transition","Negative regulation of the PI3K/AKT network","Serotonin clearance from 
the synaptic cleft","G alpha (i) signalling events","Potential therapeutics for SARS","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (P
KDYS)","NCAM signaling for neurite out-growth","Amine ligand-binding receptors","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Synthesis of bile acids and bile salts","Anti-i
nflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","Mitotic Anaphase","Activation of the pre-replicative complex",PI5P,"PP2A and IER3 Regulate PI3K/
AKT Signaling","Opioid Signalling","NCAM1 interactions","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","MAP kinase activation","Synthesis of bile acids and bile salts via 7al
pha-hydroxycholesterol",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Nuclear Envelope (NE) Reassembly","Dopamine receptors","Serotonin receptors","G-p
rotein activation","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{cinnarizine,Stugeron,298-57-7,298577,Dimitronal,Stutgin,Dimitron,Folcodal,Midronal,Mitronal,Stutgeron,Glanil,Labyrin,Lazeta,Marisan,Toliman,Sepan,Cinazyn,Cinnarizinum,Aplactan,Cinarizina,Cinnageron,C
erepar,Piperazine,1-(diphenylmethyl)-4-(3-phenyl-,1(diphenylmethyl)4(3phenyl,T0903,Prestw-278,Cinnarizine}

> <pdid>
PD002810

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{1547484}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  5  4  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 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.8993    0.7496    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14646

> <plate>
PLATE 004

> <well>
G10

> <supplier_cmpd_name>
Hydroxyurea

> <ctcr_id>
6915

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)NO

> <pd_targets>
{PMP22,BLM,CA2,LMNA,NFKB1,CYP3A4,CA9,CA5A,RRM2,RRM1,RRM2B}

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

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases","Cytochrome P450","1.17.4.1 Ribonucleoside-diphosphate reductases","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair","Transport of small molecules","Cell Cycle","Immune System",Metabolism,"Cellular responses to external stimuli","Nervous system development","DNA Double-Strand Br
eak Repair","O2/CO2 exchange in erythrocytes",Mitotic,"Cytokine Signaling in Immune system","Metabolism of lipids","Cellular responses to stress","Reversible hydration of carbon dioxide","Metabolism o
f nucleotides","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Signaling by Interleukins
","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to hypoxia","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphosphates","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Regulation of gene expression by H
ypoxia-inducible Factor","G1/S Transition","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Interleukin-1 signaling","Biosynthesis of maresins","G1/S-Specific Transcription","Homologou
s DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Presynaptic phase of homologous DNA pairing and 
strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{Hydroxycarbamide,127-07-1,127071,"127 07 1",N-Hydroxyurea,NHydroxyurea,"N Hydroxyurea",Hydrea,1-HYDROXYUREA,1HYDROXYUREA,"1 HYDROXYUREA",Oxyurea,"Carbamoyl oxime",Biosupressin,Hydroxycarbamine,"Urea,
 hydroxy-","Urea, hydroxy",Onco-carbide,Oncocarbide,"Onco carbide","Carbamohydroxamic acid","Carbamohydroximic acid","Carbamyl hydroxamate",Hydura,Litalir,T0676,32065,NSC32065,1500344,"NSC 32065
NSC 32065",Hydroxyurea,HYDROXYUREA}

> <pdid>
PD002298

> <targets>
{Apoptosis,Autophagy,DNA/RNA Synthesis,HIV}

> <classes>
{antineoplastic,inhibits ribonucleoside diphosphate reductase,Ribonucleoside diphosphate reductase inhibitor,Anti-infection,Apoptosis,Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3657}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 13  0  0  0  0            999 V2000
    7.6943   -1.8789    0.0000 Br  0  5
    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 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  3
   -2.5981   -1.5000    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  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  1  0
 12 14  2  0
 14  8  1  0
M  CHG  2   1  -1  12   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14647

> <plate>
PLATE 004

> <well>
G11

> <supplier_cmpd_name>
Mestinon

> <ctcr_id>
2588

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{ACHE,BCHE}

> <broad_moa>
{"cholinesterase inhibitor"}

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

> <pdid>
PD010140

> <targets>
{Others}

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

> <pubchem_cids>
{91696191,7550}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 16  0  0  0  0            999 V2000
    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 S   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  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 14  2  0
 14  1  1  0
 14  9  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14648

> <plate>
PLATE 004

> <well>
H2

> <supplier_cmpd_name>
Phenothiazine

> <ctcr_id>
1922

> <supplier_cmpd_id>
.

> <smiles>
N1c2ccccc2Sc3ccccc13

> <pd_targets>
{RORC,BCHE,ACHE,ALOX12,SNCA,NOX1,MAPT,CNR1,ALOX15,LEF,POLB,KMT2A,MEN1,CYP3A4,GAA,PTGS1,PTGS2,CYP1A2,SLC6A3,ADORA3,HTR2C,ALOX5,SLC6A2,MAOA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Other cytosolic protein","Membrane receptor","Epigenetic regulator",Transporter,"Nuclear receptor",Hydrolase,Isomerase,"Family A G protein-couple
d receptor",Oxidoreductase,Protease,Reader,"Cytochrome P450","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Metallo protease",Bromodoma
in,"Cytochrome P450 family 3","Cytochrome P450 family 1","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","Lipid-like ligand receptor (family A GPCR)","Metallo prote
ase MAE clan","Cytochrome P450 family 3A","Cytochrome P450 family 1A","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone recep
tor subfamily 1 group F member 3","Cannabinoid receptor","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1","Adenosine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Acetylcholine turnover","Eicosanoid turnover","NADPH oxidases","G protein-coupled receptors","Cytochrome P450","3.2.1.- Glycosidases","SLC 
superfamily of solute carriers","Catecholamine turnover","1F. Retinoic acid-related orphans",Lipoxygenases,"Cannabinoid receptors","CYP3 family",Cyclooxygenase,"CYP1 family","SLC6 neurotransmitter tra
nsporter family","Adenosine receptors","5-Hydroxytryptamine receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Metabolism of proteins",Disease,"Neuronal System","Signal Transduction","DNA Repair","RNA Polymerase II Transcription","Metabolism of lipids","Amyloid fi
ber formation","Infectious disease","Transmission across Chemical Synapses","Signaling by GPCR","Base Excision Repair","Diseases of metabolism","Biological oxidations","Disorders of transmembrane tran
sporters","Generic Transcription Pathway","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Neurotransmitter receptors and postsynaptic sign
al transmission","GPCR downstream signalling","Uptake and actions of bacterial toxins","Resolution of Abasic Sites (AP sites)","Diseases of carbohydrate metabolism","Fatty acid metabolism","Phase I - 
Functionalization of compounds","SLC transporter disorders","GPCR ligand binding","Transcriptional regulation by RUNX3","Glycerophospholipid biosynthesis","Biosynthesis of DPA-derived SPMs","Killing m
echanisms","Activation of NMDA receptors and postsynaptic events","G alpha (i) signalling events","Uptake and function of anthrax toxins","Resolution of AP sites via the multiple-nucleotide patch repl
acement pathway","Biosynthesis of DHA-derived SPMs","Glycogen storage diseases","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dysto
nia infantile (PKDYS)","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine Oxidase reactions","RUNX3 Regulates Immune Response and Cell Migration","Syn
thesis of PC","Biosynthesis of DPAn-3 SPMs","WNT5:FZD7-mediated leishmania damping","Post NMDA receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of maresins","
Glycogen storage disease type II (GAA)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)",Xenobiotics,"Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Biogenic amines 
are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins",
"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Adenosine P1 receptors","Serotonin receptors","Biosynthesis of DPAn-3-derived 13-series resolvin
s"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{10H-Phenothiazine,10HPhenothiazine,92-84-2,92842,Thiodiphenylamine,"Dibenzo-1,4-thiazine","Dibenzo1,4thiazine",Feeno,Dibenzothiazine,Nemazine,Phenosan,Phenthiazine,Penthazine,Souframine,Agrazine,Anti
verm,Contaverm,Fenoverm,Fentiazin,Helmetina,Lethelmin,Nemazene,Nexarbol,P,T0776,SAM001246855,Phenothiazine,CPD000059045}

> <pdid>
PD000166

> <targets>
{Antibiotic,Bacterial,Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
{7108}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 25  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
    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 S   0  0
   -1.3164   -2.2191    0.0000 O   0  0
    1.3163   -2.2193    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 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    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 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  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
 12 14  2  0
  3 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  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14649

> <plate>
PLATE 004

> <well>
H3

> <supplier_cmpd_name>
Piroxicam

> <ctcr_id>
1560

> <supplier_cmpd_id>
.

> <smiles>
CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{piroxicam,36322-90-4,36322904,Feldene,Piroxicamum,Pyroxycam,Roxicam,Piroftal,BAXO,CP-16171,CP16171,"CP 16171","CHF 1251",UNII-13T4O6VMAM,UNII13T4O6VMAM,"NSC 666076","Piroxicam (Feldene)",13T4O6VMAM,M
LS000069644,CHEBI:8249,MFCD00057317,NSC666076,NSC-666076,NCGC00015823-02,NCGC0001582302,Artro,T0758,1500491,Prestw-211,Piroxicam,PIROXICAM}

> <pdid>
PD001795

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{54676228}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14650

> <plate>
PLATE 004

> <well>
H4

> <supplier_cmpd_name>
Furazolidone

> <ctcr_id>
3514

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 25  0  0  0  0            999 V2000
   12.3506   -4.5483    0.0000 H   0  3
    9.8506   -4.5483    0.0000 Cl  0  5
   -1.2969  -10.5958    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 N   0  0
   -3.2299   -8.8602    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   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 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
  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
 10 11  2  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
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 10  1  0
 25 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14651

> <plate>
PLATE 004

> <well>
H5

> <supplier_cmpd_name>
Benzydamine hydrochloride

> <ctcr_id>
1787

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13

> <pd_targets>
{KDM4E,GUCY1A1,GUCY1A2,GUCY1B1,GUCY1B2,CYP2D6,CYP1A2,ALD,PTGS1,PTGS2}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Lyase,"Cytochrome P450",Oxidoreductase,"Lysine demethylase","Guanylate cyclase","Cytochrome P450 family 2","Cytochrome P450 family 1","Jumonji domain-containing",
"Soluble guanylate cyclase","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N
-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{AKOS015899302,SBB058129,"Benzydamine hydrochloride",132-69-4,132694,"Benzydamine HCl","Benzindamine hydrochloride","Benzidamine hydrochloride","Benzydamine (hydrochloride)",UNII-K2GI407R4Q,UNIIK2GI40
7R4Q,C19H24ClN3O,"132-69-4 (HCl)","132694 (HCl)",K2GI407R4Q,Benal,T0726,1505975,Prestw-297,"BENZYDAMINE HYDROCHLORIDE"}

> <pdid>
PD009138

> <targets>
{}

> <classes>
{analgesic,antiinflammatory,antipyretic}

> <pubchem_cids>
{46912033,65464,44666879}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 10 10  0  0  0  0            999 V2000
    2.8373    0.5169    0.0000 C   0  0
    2.2267   -0.8531    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    0.1183   -2.3928    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   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 N   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  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14652

> <plate>
PLATE 004

> <well>
H6

> <supplier_cmpd_name>
Ethosuximide

> <ctcr_id>
2191

> <supplier_cmpd_id>
.

> <smiles>
CCC1(C)CC(=O)NC1=O

> <pd_targets>
{RORC,NPSR1,CACNA1G,CACNA1H,CACNA1I}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Ion channel","Nuclear receptor","Family A G protein-coupled receptor","Voltage-gated ion channel","Nuclear hormone receptor subfamily 1","Peptide receptor 
(family A GPCR)","Voltage-gated calcium channel","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F member 3","Neurop
eptide receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","Nuclear hormone receptors","G protein-coupled receptors","Voltage-gated ion channels","1F. Retinoic acid-related orphans","Neuropeptide S receptor","Voltage-gated calcium ch
annels"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Developmental Biology","RNA Polymerase II Transcription","Infectious disease","Nervous system development","Generic Transcription Pathway","Leishmania infec
tion","Axon guidance","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","NCAM signaling for neurite out-growth","RUNX3 Regulates Immune Response and Cell Migration","Anti
-inflammatory response favouring Leishmania parasite infection","NCAM1 interactions","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I}

> <broad_moa>
{"succinimide antiepileptic"}

> <synonyms>
{RESTW16,ethosuximide,77-67-8,77678,Zarontin,Etosuximida,2-Ethyl-2-methylsuccinimide,2Ethyl2methylsuccinimide,Ethosuxide,Ethosuccimide,Ethosuccinimide,Etosuximid,Petnidan,Suxinutin,Atysmal,Emeside,Eth
ymal,Suxilep,Pentinimid,Peptinimid,Petinimid,Pyknolepsinum,Succimitin,Zaraondan,Capi,T0728,1502196,Prestw-165,Ethosuximide,ETHOSUXIMIDE}

> <pdid>
PD001366

> <targets>
{}

> <classes>
{anticonvulsant}

> <pubchem_cids>
{3291}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 15  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   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
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
  4  6  1  0
  6  7  2  3
  7  2  1  0
  7  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  9  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14653

> <plate>
PLATE 004

> <well>
H7

> <supplier_cmpd_name>
Antipyrine

> <ctcr_id>
5507

> <supplier_cmpd_id>
.

> <smiles>
CN1N(C(=O)C=C1C)c2ccccc2

> <pd_targets>
{NAPRT,PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,Ligase,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of lipids","Metabolism of water-soluble vitamins and cofactors","Fatty acid metabolism","Biosynthesis of specialized proresolving mediato
rs (SPMs)","Nicotinate metabolism","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Nicotinamide salvaging","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of D
PAn-3 SPMs"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{antipyrine,Phenazone,60-80-0,60800,Antipyrin,Phenazon,Analgesine,Anodynine,Anodynin,Azophen,Fenazone,"2,3-Dimethyl-1-phenyl-5-pyrazolone","2,3Dimethyl1phenyl5pyrazolone",Antipirin,Phenozone,Apirelina
,Azophene,Methozin,Parodyne,Phenazonum,Phenylone,Pyrazophyl,Sedatine,Sedatin,Dimethy,T0734,1500128,Prestw-29,Antipyrine,ANTIPYRINE}

> <pdid>
PD002469

> <targets>
{Others}

> <classes>
{analgesic,Others}

> <pubchem_cids>
{2206}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    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
   -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
  4  5  1  0
  5  6  1  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  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  1  0
 18 14  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14654

> <plate>
PLATE 004

> <well>
H8

> <supplier_cmpd_name>
Pindolol

> <ctcr_id>
672

> <supplier_cmpd_id>
.

> <smiles>
CC(C)NCC(O)COc1cccc2[nH]ccc12

> <pd_targets>
{HTR2A,ADRB1,HTR1A,LMNA,CHRM1,CYP3A4,HTR1B,HTR1D,HTR1F,NFKB1,ALOX15,GLA,NFO,TP53,HTR2C,HTR2B,NS1,ADRB2,ADRB3,TSHR,CYP2D6,CYP1A2,THRB,BLM,KMT2A,MEN1,ALDH1A1}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Other cytosolic protein","Transcription factor","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,Hydro
lase,"Nuclear receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 1","Nuclear hormone r
eceptor subfamily 1","Monoamine receptor","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group A","Se
rotonin receptor","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group A member 2","Epigenetic r
egulator",Reader,Bromodomain}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","Nuclear hormone receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic)
","CYP3 family",Lipoxygenases,"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","1A. Thyroid hormone receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle",Metabolism,"Immune System","Metabolism of proteins","Signaling by GPCR","Infectious disease",Mitotic,"Metabolism of lipids","Cytokine Signaling in Immune sy
stem","Cell Cycle Checkpoints","Biological oxidations","Post-translational protein modification","GPCR ligand binding","Leishmania infection","M Phase","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Signaling by Interleukins","Sphingolipid metabolism","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds",SUMOylation,"Class A/1 (Rhodopsin-like receptors)","Leishmani
a parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Glycosphingolipid metabolism","
p53-Dependent G1/S DNA damage checkpoint","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Amine ligand-binding receptors","Anti-inflammatory response favour
ing Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response",Xenobiotics,"SUMOylation
 of intracellular receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Biosynthesis of ma
resin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","CYP2E1 reactions","Aromatic amines can be N-hydroxylated
 or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynapt
ic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{HTR1A}

> <broad_moa>
{"adrenergic receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{pindolol,13523-86-9,13523869,Visken,Prinodolol,Betapindol,Carvisken,Durapindol,Pinbetol,Calvisken,Decreten,Pectobloc,Pynastin,"Blocklin L",LB-46,LB46,Pindololum,Glauco-visken,Glaucovisken,"Blockin L"
,"LB 46",Blocklin-L,BlocklinL,4-(2-Hydroxy-3-isopropylaminopropoxy)-indole,4(2Hydroxy3isopropylaminopropoxy)indole,1-(1H,1(1H,T0735,SAM002264631,1500488,Prestw-90,Pindolol,CPD000059120,PINDOLOL}

> <pdid>
PD001798

> <targets>
{5-HT Receptor,Adrenergic Receptor}

> <classes>
{antihypertensive,antiarrhythmic,antiglaucoma agent,antianginal,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{4828}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 10  9  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  1  0  0  0
    3.8969    2.2508    0.0000 C   0  0
    2.5968    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
    6.4992    0.7496    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
  5  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14655

> <plate>
PLATE 004

> <well>
H9

> <supplier_cmpd_name>
Acetylcysteine

> <ctcr_id>
5471

> <supplier_cmpd_id>
.

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

> <pd_targets>
{FFP,MAPT,NFKB1,THPO,BLM,KDM4E,THRB,RECQL,CHRM1,GSS,SLC7A11,IKBKB,CHUK,GRIN2B,GRIN1,GRIN2A,GRIN2D,GRIN3A,ALOX15,HSD17B10}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Transcription factor","Membrane receptor",Transporter,"Ion channel",Transferase,Eraser,"Nuclear receptor","Family A G p
rotein-coupled receptor","Electrochemical transporter",Kinase,"Ligand-gated ion channel","Lysine demethylase","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC supe
rfamily of solute carriers","Protein Kinase","Ionotropic glutamate receptor","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Monoamine receptor","SLC03 and SLC07 families o
f heteromeric amino acid transporters (HATs)","Other protein kinase group","NMDA receptor","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor","SLC07 Cationic amino acid t
ransporter/glycoprotein-associated family","Other protein kinase IKK family",Oxidoreductase}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Chromatin modifying enzymes","Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Catalytic receptors","Ligan
d-gated ion channels","1.14.11.- Histone demethylases","1A. Thyroid hormone receptors","Acetylcholine receptors (muscarinic)","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","Re
ceptor kinases","Ionotropic glutamate receptors","SLC7 family","Other protein kinases","IKK family","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Neuronal System","Immune System",Hemostasis,"DNA Repair","Metabolism of proteins","Signal Transduction",Metabolism,"Transport of small molecules","Transmission across Chemical Synapses","Cytokine Si
gnaling in Immune system","Platelet activation","signaling and aggregation","DNA Double-Strand Break Repair","Post-translational protein modification","Signaling by GPCR","Biological oxidations","SLC-
mediated transmembrane transport","Innate Immune System","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Homology
 Directed Repair",SUMOylation,"GPCR ligand binding","Phase II - Conjugation of compounds","Transport of inorganic cations/anions and amino acids/oligopeptides","Toll-like Receptor Cascades","Activatio
n of NMDA receptors and postsynaptic events","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","SUMO E3 ligases SUMOylate target proteins",
"Class A/1 (Rhodopsin-like receptors)","Glutathione conjugation","Amino acid transport across the plasma membrane","Toll Like Receptor 4 (TLR4) Cascade","Post NMDA receptor activation events","Interle
ukin-1 signaling","HDR through Homologous Recombination (HRR)","SUMOylation of intracellular receptors","Amine ligand-binding receptors","Glutathione synthesis and recycling","MyD88-independent TLR4 c
ascade","Assembly and cell surface presentation of NMDA receptors","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","
Muscarinic acetylcholine receptors","TRIF(TICAM1)-mediated TLR4 signaling","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Presynaptic phas
e of homologous DNA pairing and strand exchange","IKK complex recruitment mediated by RIP1","Ras activation upon Ca2+ influx through NMDA receptor","Metabolism of lipids","Metabolism of amino acids an
d derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn
-3-derived protectins and resolvins"}

> <broad_targets>
{ACY1,CHUK,GRIN1,GRIN2A,GRIN2B,GRIN2D,GRIN3A,GSS,IKBKB,RELA,SLC7A11}

> <broad_moa>
{"mucolytic agent"}

> <synonyms>
{N-Acetyl-L-cysteine,NAcetylLcysteine,acetylcysteine,616-91-1,616911,N-Acetylcysteine,NAcetylcysteine,"mercapturic acid",Acetadote,L-Acetylcysteine,LAcetylcysteine,Mucomyst,N-Acetyl-cysteine,Broncholy
sin,Fluimucil,Parvolex,Fluprowit,Acetein,Airbron,Fabrol,Fluimucetin,Flumucetin,Mucosolvin,Mucosil,Prestw-1206,Acetylcysteine}

> <pdid>
PD002488

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{12035}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 12  0  0  1  0            999 V2000
   -2.2322    1.5121    0.0000 C   0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6860    0.7580    0.0000 C   0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -2.4728   -2.2638    0.0000 C   0  0
   -1.2226   -1.1134    0.0000 C   0  0
    0.1650   -0.5436    0.0000 O   0  0
   -1.8993   -2.3141    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14656

> <plate>
PLATE 004

> <well>
H10

> <supplier_cmpd_name>
D-Camphor

> <ctcr_id>
2838

> <supplier_cmpd_id>
.

> <smiles>
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2

> <pd_targets>
{TRPV1,TRPV3,TRPA1,TRPM8,ALDH1A1,LMNA,ACHE,CAMC,MAPT,RORC}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel",Enzyme,"Other nuclear protein",Oxidoreductase,Hydrolase,"Cytochrome P450","Cytochrome P450 CAM family","Other cytosoli
c protein","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>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels",Enzymes,"Acetylcholine turnover",Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels",Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Metabolism of lipids","Phase I - Functionaliz
ation of compounds","M Phase","Phospholipid metabolism","Ethanol oxidation","Mitotic Metaphase and Anaphase","Glycerophospholipid biosynthesis","Mitotic Anaphase","Synthesis of PC","Nuclear Envelope (
NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation","Neuronal System","Gene expression (Transcription)","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Neurotr
ansmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Post NMDA recept
or activation events","RUNX3 Regulates Immune Response and Cell Migration","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV activator"}

> <synonyms>
{D-CAMPHOR,DCAMPHOR,(+)-Camphor,(+)Camphor,(R)-Camphor,(R)Camphor,(R)-(+)-Camphor,(R)(+)Camphor,464-49-3,464493,"(1R,4R)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one","(1R,4R)1,7,7trimethylbicyclo(2.2.1)
heptan2one",(1R)-(+)-Camphor,(1R)(+)Camphor,(+)-Bornan-2-one,(+)Bornan2one,DL-Camphor,DLCamphor,"(1R,4R)-camphor","(1R,4R)camphor",Camphor(D),"Camphor (1R)",Camphora,d-2-Bornanone,d2Bornanone,(+)-2-Bo
rnanone,(+)2Bornanone,T0882,T2952,TMS2262,1500156,D-Camphor,Camphor,(-)-CAMPHOR,"CAMPHOR (1R)"}

> <pdid>
PD002447

> <targets>
{Influenza Virus,TRP Channel}

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

> <pubchem_cids>
{159055}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  8  7  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 C   0  0
    5.2000    0.0000    0.0000 S   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
    6.4989   -0.7502    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
  5  7  2  0
  5  8  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14657

> <plate>
PLATE 004

> <well>
H11

> <supplier_cmpd_name>
Homotaurine

> <ctcr_id>
3226

> <supplier_cmpd_id>
.

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

> <pd_targets>
{HBB,GMNN,LMNA,TP53,ALDH1A1,MAPK1,TSHR,THPO,PMP22,IMPA1,APP,GABBR1,GABBR2,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Secreted protein","Unclassified protein","Other nuclear protein","Transcription factor",Enzyme,"Membrane receptor","Ion channel",Oxidoreductase,Kinase,"Family A G protein-coupled receptor",Hydrolase
,"Family C G protein-coupled receptor","Ligand-gated ion channel","Protein Kinase","Peptide receptor (family A GPCR)","Small molecule receptor (family C GPCR)","GABA-A receptor","CMGC protein kinase g
roup","Glycohormone receptor","Neurotransmitter receptor (family C GPCR)","CMGC protein kinase MAPK family","GABA-B receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Inositol phosphate turnover","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycoprotein hormone receptors","Inositol monopho
sphatase","GABA<sub>B</sub> receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Metabolism,Disease,Hemostasis,"Developmental Biology","Neuronal System","Innate Immune System",Mitotic,"Cell Cycle Checkpoints","Biological oxidations","Infectious diseas
e","Platelet activation","signaling and aggregation","Nervous system development","Inositol phosphate metabolism","Transmission across Chemical Synapses","Neutrophil degranulation","Mitotic G1 phase a
nd G1/S transition","M Phase","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Leishmania infection","Platelet Aggregation (Plug Formation)","EGR
2 and SOX10-mediated initiation of Schwann cell myelination","Synthesis of IP2",IP,"and Ins in the cytosol","Neurotransmitter receptors and postsynaptic signal transmission","G1/S Transition","Mitotic
 Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","GABA receptor activation","Acti
vation of the pre-replicative complex","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite 
infection","GABA B receptor activation","Nuclear Envelope (NE) Reassembly","Stabilization of p53","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","TAK1 activates NFkB
 by phosphorylation and activation of IKKs complex","Activation of GABAB receptors","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ N
uclear events mediated by MAP kinases","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{APP}

> <broad_moa>
{"beta amyloid protein neurotoxicity inhibitor"}

> <synonyms>
{Homotaurine,Tramiprosate,"3-Amino-1-propanesulfonic acid","3Amino1propanesulfonic acid",3687-18-1,3687181,"3-aminopropane-1-sulfonic acid","3aminopropane1sulfonic acid","3-aminopropanesulphonic acid"
,"3aminopropanesulphonic acid",Alzhemed,3APS,"1-Propanesulfonic acid, 3-amino-","1Propanesulfonic acid, 3amino",Cerebril,NC-758,NC758,C3H9NO3S,3-Aminopropanesulf,3Aminopropanesulf,T0883,1501125,"3-AMI
NOPROPANESULPHONIC ACID"}

> <pdid>
PD001887

> <targets>
{Amyloid-²}

> <classes>
{antibacterial,GABA agonist,Neuronal Signaling}

> <pubchem_cids>
{1646,6991996}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 17  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -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
    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  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 16  2  0
 16 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14658

> <plate>
PLATE 005

> <well>
A2

> <supplier_cmpd_name>
4-Biphenylacetic acid

> <ctcr_id>
5644

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)Cc1ccc(cc1)c2ccccc2

> <pd_targets>
{CASP9,TSHR,GAA,CASP1,LMNA,CASP3,HTT,CASP5,CASP4,PTGS1,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Unclassified protein",Transporter,Protease,"Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,"Primary active transporter","Cysteine pr
otease","Peptide receptor (family A GPCR)","ATP-binding cassette","Cysteine protease CD clan","Glycohormone receptor","ABCC subfamily","Cysteine protease C14 family","Cysteine protease C14A subfamily"
}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Peptidases and proteinases","G protein-coupled receptors","3.2.1.- Glycosidases","Eicosanoid turnover","ATP-binding cassette transporter family","CD: Cysteine (C) Pept
idases","Glycoprotein hormone receptors",Cyclooxygenase,"ABCC subfamily","C14: Caspase"}

> <pathway_reactome>
{"Programmed Cell Death",Disease,"Gene expression (Transcription)","Cell Cycle","Immune System",Metabolism,Hemostasis,Apoptosis,"Infectious disease","Diseases of metabolism","RNA Polymerase II Transcr
iption",Mitotic,"Innate Immune System","Metabolism of lipids","Platelet activation","signaling and aggregation","Intrinsic Pathway for Apoptosis","Leishmania infection","Diseases of carbohydrate metab
olism","Generic Transcription Pathway","M Phase","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling pathways","Fatty acid metabolism","Response to elevated platelet c
ytosolic Ca2+","Apoptotic factor-mediated response","Leishmania parasite growth and survival","Glycogen storage diseases","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Transcr
iptional Regulation by MECP2","NOD1/2 Signaling Pathway","Arachidonic acid metabolism","Platelet degranulation","Cytochrome c-mediated apoptotic response","Anti-inflammatory response favouring Leishma
nia parasite infection","Glycogen storage disease type II (GAA)","TP53 Regulates Transcription of Cell Death Genes","Mitotic Anaphase","Regulation of MECP2 expression and activity","Synthesis of Prost
aglandins (PG) and Thromboxanes (TX)","Formation of apoptosome","ADORA2B mediated anti-inflammatory cytokines production","TP53 Regulates Transcription of Caspase Activators and Caspases","Nuclear Env
elope (NE) Reassembly","Activation of caspases through apoptosome-mediated cleavage","Regulation of the apoptosome activity","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CTSL}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"4-BIPHENYLACETIC ACID","4BIPHENYLACETIC ACID",felbinac,5728-52-9,5728529,"4-Biphenylylacetic acid","4Biphenylylacetic acid",Traxam,Dolinac,"biphenyl-4-ylacetic acid","biphenyl4ylacetic acid",4-Carbo
xymethylbiphenyl,4Carboxymethylbiphenyl,Napageln,"(1,1'-Biphenyl)-4-acetic acid","(1,1'Biphenyl)4acetic acid","2-(4-phenylphenyl)acetic acid","2(4phenylphenyl)acetic acid","p-Biphenylylacetic acid","p
Biphenylylacetic acid",Seltouch,Bi,T0888,Prestw-893,"4-Biphenylacetic acid",Felbinac}

> <pdid>
PD000177

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3332}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  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
   -3.8939    0.7546    0.0000 C   0  0
   -5.1904    1.5090    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -6.4971   -0.7365    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -5.2090   -2.9918    0.0000 C   0  0
   -3.9139   -3.7485    0.0000 O   0  0
   -6.5117   -3.7354    0.0000 O   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  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  6 17  2  0
 17  2  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14659

> <plate>
PLATE 005

> <well>
A3

> <supplier_cmpd_name>
Mefenamic acid

> <ctcr_id>
4285

> <supplier_cmpd_id>
.

> <smiles>
Cc1cccc(Nc2ccccc2C(O)=O)c1C

> <pd_targets>
{HIF1A,CYP3A4,RORC,AKR1C1,NLRP3,PTGS2,ABCB11,AKR1C2,PTGS1,AKR1B10,AKR1B1,AKR1C3,MPO,TDP1,CYP1A2,NAPRT,KMT2A,MEN1,ACHE,LMNA,CYP2C9,TRPA1,KCNQ1,TRPM3}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein",Transporter,"Epigenetic regulator","Other nuclear protein","Ion channel","Cytochrome P450","Nuclear receptor",Oxidoreductase,"Primary active trans
porter",Hydrolase,Ligase,Reader,"Voltage-gated ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Cytochrome P450 family 1",Bromodomain,"Cytochrome 
P450 family 2","Transient receptor potential channel","Potassium channels","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Cytochrome P450 family 1A","Cyto
chrome P450 family 2C","Voltage-gated potassium channel","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","Nuclear hormone receptors","Catalytic receptors","Eicosanoid turnover","ATP-binding cassette transporter family","1.-.-.- Oxidoreducta
ses","Acetylcholine turnover","Voltage-gated ion channels","CYP3 family","1F. Retinoic acid-related orphans","Pattern recognition receptors",Cyclooxygenase,"ABCB subfamily","Prostaglandin synthases","
CYP1 family","CYP2 family: drug metabolising subset","Transient Receptor Potential channels","Potassium channels","NOD-like receptor family","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Gene expression (Transcription)",Disease,"Immune System","DNA Repair","Cell Cycle","Transport of small molecules","Muscle contraction","Cellular r
esponses to stress","Metabolism of lipids","RNA Polymerase II Transcription","Infectious disease","Metabolism of vitamins and cofactors","Innate Immune System","DNA Double-Strand Break Repair","Biolog
ical oxidations",Mitotic,"Ion channel transport","Cardiac conduction","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Metabo
lism of steroids","Leishmania infection","Fatty acid metabolism","Metabolism of fat-soluble vitamins","ROS and RNS production in phagocytes","Nonhomologous End-Joining (NHEJ)","Phase I - Functionaliza
tion of compounds","Metabolism of water-soluble vitamins and cofactors","Phospholipid metabolism","M Phase","Stimuli-sensing channels","Phase 2 - plateau phase","Oxygen-dependent proline hydroxylation
 of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","Cell recruitment (pro-inflammatory response)","Biosyn
thesis of DPA-derived SPMs","Arachidonic acid metabolism","Retinoid metabolism and transport","Metabolism of steroid hormones","Events associated with phagocytolytic activity of PMN cells","Cytochrome
 P450 - arranged by substrate type","Nicotinate metabolism","Glycerophospholipid biosynthesis","Mitotic Metaphase and Anaphase","TRP channels","Biosynthesis of maresins","RUNX3 Regulates Immune Respon
se and Cell Migration","Synthesis of bile acids and bile salts","Purinergic signaling in leishmaniasis infection","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"
,"Pregnenolone biosynthesis",Xenobiotics,"Nicotinamide salvaging","Synthesis of PC","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Synthesis of bile acids and bile salts via 24-hydroxycholest
erol","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","I
nitiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{KCNQ1,PTGS1,PTGS2,TRPM3}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{61-68-7,61687,Ponstel,"2-((2,3-dimethylphenyl)amino)benzoic acid","2((2,3dimethylphenyl)amino)benzoic acid",Ponstan,"Mephenamic acid","2-((2,3-Dimethylphenyl)amino)benzoic acid","2((2,3Dimethylphenyl
)amino)benzoic acid",Parkemed,Coslan,Mefacit,Ponalar,"Methenamic acid","Mephenaminic acid",Mefenaminsaeure,Bonab,T0890,SAM002554908,1501103,Prestw-54,"Mefenamic acid",CPD000058188,"MEFENAMIC ACID"}

> <pdid>
PD001903

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{4044}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14660

> <plate>
PLATE 005

> <well>
A4

> <supplier_cmpd_name>
Topiramate

> <ctcr_id>
2215

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 18  0  0  0  0            999 V2000
    3.8912   -5.2570    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
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    7.6933   -0.3789    0.0000 C   0  0
    7.6933   -1.8789    0.0000 S   0  0
    7.6933   -3.3789    0.0000 O   0  0
    6.3940   -2.6285    0.0000 O   0  0
    8.9926   -2.6285    0.0000 O   0  0
   12.7933   -0.3789    0.0000 C   0  0
   12.7933   -1.8789    0.0000 S   0  0
   12.7933   -3.3789    0.0000 O   0  0
   11.4940   -2.6285    0.0000 O   0  0
   14.0926   -2.6285    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  2  0
 10  5  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14661

> <plate>
PLATE 005

> <well>
A5

> <supplier_cmpd_name>
Betahistine mesylate

> <ctcr_id>
6141

> <supplier_cmpd_id>
.

> <smiles>
CNCCc1ccccn1.C[S](O)(=O)=O.C[S](O)(=O)=O

> <pd_targets>
{ALOX15,ALDH1A1,HRH3,TAAR1,HRH1}

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

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors",Lipoxygenases,"Histamine receptors","Trace amine receptor"}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Metabolism of lipids","Biological oxidations","Signaling by GPCR","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I -
 Functionalization of compounds","GPCR ligand binding","Leishmania infection","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth 
and survival","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3-derived protectins and resolvi
ns","Histamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HRH1,HRH3}

> <broad_moa>
{"histamine receptor agonist","histamine receptor antagonist"}

> <synonyms>
{RESTW54,"Betahistine mesylate",54856-23-4,54856234,"Betahistine mesilate",Tenyl,"2-Pyridineethanamine, N-methyl-, dimethanesulfonate","2Pyridineethanamine, Nmethyl, dimethanesulfonate",UNII-X1L0E3R43
Y,UNIIX1L0E3R43Y,"Betahistine (mesylate)","Betahistine Methanesulfonate","methanesulfonic acid;N-methyl-2-pyridin-2-ylethanamine","methanesulfonic acid;Nmethyl2pyridin2ylethanamine",T0246L,Prestw-543}

> <pdid>
PD009287

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{198334}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 14  0  0  0  0            999 V2000
    4.9133   -2.5627    0.0000 Cl  0  0
   -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
   -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  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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  5  1  0
 14  8  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14662

> <plate>
PLATE 005

> <well>
A6

> <supplier_cmpd_name>
Serotonin hydrochloride

> <ctcr_id>
2903

> <supplier_cmpd_id>
.

> <smiles>
Cl.NCCc1c[nH]c2ccc(O)cc12

> <pd_targets>
{CYP2D6,HTR1A,MAPT,NFO,AMPC,ALD,NPSR1,HTR1E,HTR1F,HTR4,HTR2A,HTR2C,HTR5A,HTR7,HTR6,HTR2B,HTR3A,HTR3B,HTR1D,HTR1B,HTR5B,CYP3A4,SLC6A4,DRD3,ADORA3,CYP1A2,RECQL,TSHR,CHRM1,SLC18A2,NQO2,DRD2,HTR3C,HTR3D,H
TR3E,SLC6A3,DRD5,CYP2C9,ADRA1A,SLC22A3,SLC36A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Ion channel",Transporter,"Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Ligand-gated ion channel","Electrochemical transporte
r",Oxidoreductase,"Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","5HT3 receptor","Cytochrome P450 family 3","SLC superfamily of solute carriers
","Cytochrome P450 family 1","Cytochrome P450 family 2D","Monoamine receptor","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","Nucleoti
de-like receptor (family A GPCR)","Cytochrome P450 family 1A","Glycohormone receptor","SLC18 family of vesicular amine transporters","Cytochrome P450 family 2C","SLC22 family of organic cation and ani
on transporters","SLC36 family of proton-coupled amino acid transporters","Cytochrome P450 2D6","Serotonin receptor","Neuropeptide receptor","Dopamine receptor","Cytochrome P450 3A4","Adenosine recept
or","Cytochrome P450 1A1","Acetylcholine receptor","Cytochrome P450 2C9","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Cytochrome P450","G protein-coupled receptors","Ligand-gated ion channels","SLC superfamily of solute carriers","CYP2 family: drug metabolising subset",
"5-Hydroxytryptamine receptors","Neuropeptide S receptor","5-HT<sub>3</sub> receptors","Dopamine receptors","CYP3 family","SLC6 neurotransmitter transporter family","Adenosine receptors","CYP1 family"
,"Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","SLC18 family of vesicular amine transporters",Adrenoceptors,"SLC22 family of organic cation and anion transporters","SLC36 fam
ily of proton-coupled amino acid transporters","Monoamine transporter subfamily","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,"Transport of small molecules","Biological oxidations","Signaling by GPCR","Transmission across Chemical Synapses","Infectious disease","Met
abolism of lipids","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","GPCR ligand binding","Neurotransmitter receptors and pos
tsynaptic signal transmission","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter clearance","Neurotransmitter release cycle","SLC transporter disorde
rs","Transport of bile salts and organic acids","metal ions and amine compounds","Transport of inorganic cations/anions and amino acids/oligopeptides","Cytochrome P450 - arranged by substrate type","C
lass A/1 (Rhodopsin-like receptors)","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Serotonin clearance from the s
ynaptic cleft","Dopamine Neurotransmitter Release Cycle","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Organic cation/anion/zwitterion transport","Amino acid transport across the 
plasma membrane",Xenobiotics,"Amine ligand-binding receptors","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Nu
cleotide-like (purinergic) receptors","Organic cation transport","CYP2E1 reactions","Serotonin receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines produc
tion","Biosynthesis of maresin-like SPMs","Dopamine receptors","Adenosine P1 receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors",Adrenoce
ptors}

> <broad_targets>
{DRD1,DRD5,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR4,HTR5A,HTR6,HTR7,SLC36A1}

> <broad_moa>
{"growth factor receptor activator"}

> <synonyms>
{"Serotonin hydrochloride",153-98-0,153980,"5-Hydroxytryptamine hydrochloride","5Hydroxytryptamine hydrochloride","Serotonin HCl","3-(2-aminoethyl)-1H-indol-5-ol hydrochloride","3(2aminoethyl)1Hindol5
ol hydrochloride","5-Hydroxytryptamine HCl","5Hydroxytryptamine HCl","1H-Indol-5-ol, 3-(2-aminoethyl)-, monohydrochloride","1HIndol5ol, 3(2aminoethyl), monohydrochloride",UNII-GKN429M9VS,UNIIGKN429M9V
S,T2209,Prestw-481}

> <pdid>
PD013329

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{160436,60209195,11469926}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    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 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 S   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  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 12  1  0
 12 13  2  0
 13  8  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  7  1  0
 21 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14663

> <plate>
PLATE 005

> <well>
A7

> <supplier_cmpd_name>
Chlorprothixene hydrochloride

> <ctcr_id>
7158

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CC\C=C/1c2ccccc2Sc3ccc(Cl)cc13

> <pd_targets>
{CYP3A4,LMNA,CYP2C19,CYP2D6,FFP,LEF,DRD2,CHRM2,CYP1A2,CHRM1,HTR6,CHRM4,CHRM5,HTR2A,HTR7,CASP1,CHRM3,AMPC,HRH1,ABCB11,PDR5,DRD5,DRD3,SLC22A1,HTR2C,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2B,HTR3A,HTR3B,HTR3C,
HTR3D,HTR3E,HTR4}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Cytochrome P450",Transferase,Protease,"Family A G protein-coupled receptor","Cytochrome P450 family 3","Cytochrome P450 family 2","Metallo protease
","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cysteine protease","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Metallo protease MAE cla
n","Monoamine receptor","Cytochrome P450 family 1A","Cysteine protease CD clan","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2D6","Metallo protease M34 family","Dopamine receptor","Ac
etylcholine receptor","Cytochrome P450 1A1","Serotonin receptor","Cysteine protease C14 family",Transporter,Hydrolase,"Primary active transporter","Electrochemical transporter","ATP-binding cassette",
"SLC superfamily of solute carriers","ABCB subfamily","SLC22 family of organic cation and anion transporters","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Peptidases and proteinases","CYP3 family","CYP2 family: drug metabolising subset","Dopamine receptors","Acetylcholine receptors (mus
carinic)","CYP1 family","5-Hydroxytryptamine receptors","CD: Cysteine (C) Peptidases","C14: Caspase",Transporters,"ATP-binding cassette transporter family","SLC superfamily of solute carriers","Histam
ine receptors","ABCB subfamily","SLC22 family of organic cation and anion transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Signal Transduction","Gene expression (Transcription)","Metabolism of lipids",Mitotic,"Biological oxidations","Infectious disease","Signaling by GPCR","RNA Polymerase
 II Transcription","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Phase I - Functionalization of compounds","Uptake and actions of bacterial toxins","GPCR ligand binding","Leis
hmania infection","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Uptake and function of anthrax tox
ins","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Biosynthesis of maresins","Mitotic Anaphase",Xenobiotics,"Amine ligand-bindi
ng receptors","Anti-inflammatory response favouring Leishmania parasite infection","TP53 Regulates Transcription of Cell Death Genes","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassem
bly","CYP2E1 reactions","Dopamine receptors","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines produ
ction","Serotonin receptors","TP53 Regulates Transcription of Caspase Activators and Caspases","Initiation of Nuclear Envelope (NE) Reformation","Transport of small molecules","SLC-mediated transmembr
ane transport","Metabolism of steroids","Transport of bile salts and organic acids","metal ions and amine compounds","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","S
ynthesis of bile acids and bile salts","Organic cation transport","Histamine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,HRH1,HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{chlorprothixene,113-59-7,113597,Taractan,Truxal,Chlorprothixen,Chlorprotixen,Chlorprotixene,Clorprotixeno,Chlothixen,Iaractan,Rentovet,Traquilan,Vetacalm,Trictal,Truxil,Chlorprothixenum,Paxyl,(Z)-chl
orprothixene,(Z)chlorprothixene,"Ro 4-0403","Ro 40403",UNII-9S7OD60EWP,UNII9S7OD60EWP,N-714,N714,"MK 184",T0074L,T0074,S1771,"Chlorprothixene hydrochloride",Chlorprothixene}

> <pdid>
PD009945

> <targets>
{Others}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{667467}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14664

> <plate>
PLATE 005

> <well>
A8

> <supplier_cmpd_name>
Adenosine 5'-monophosphate monohydrate

> <ctcr_id>
5587

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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  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
 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
  8 21  1  0
 21 22  1  0
 22  5  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  3
 21 25  1  1
 25 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14665

> <plate>
PLATE 005

> <well>
A9

> <supplier_cmpd_name>
Geniposide

> <ctcr_id>
7215

> <supplier_cmpd_id>
.

> <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]1CC=C3CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GLP1R}

> <broad_moa>
{"GLP receptor agonist"}

> <synonyms>
{Geniposide,24512-63-8,24512638,Jasminoidin,UNII-145295QLXY,UNII145295QLXY,CHEBI:5299,145295QLXY,169799-41-1,169799411,"Genipin 1-glucoside","Genipin 1glucoside",CHEMBL462894,"Geniposide, >=98 (HPLC)"
,AOB5625,HMS3884F17,ZINC3882101,BDBM50478840,MFCD16036219,s2411,AKOS025311228,CCG-268498,CCG268498,MCULE-3871054229,MCULE3871054229,S2411}

> <pdid>
PD011967

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{107848}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 17  0  0  0  0            999 V2000
    1.2443   -5.8182    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
   -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
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 O   0  0
   -0.7603   -8.0518    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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
  2 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14666

> <plate>
PLATE 005

> <well>
A10

> <supplier_cmpd_name>
L-5-Hydroxytryptophan

> <ctcr_id>
6708

> <supplier_cmpd_id>
.

> <smiles>
NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O

> <pd_targets>
{MAPT,PMP22,HSD17B10,LMNA,TSHR,NS1,CYP3A4,HTR4,HTR3A,HTR3B,ALDH1A1,ALD,HTR7,HTR2A,RORC,ALOX15,AMPC,NPSR1,NFKB1,BLM,CHRM1,KDM4E,HTR2C,HTR2B,MTOR,HTR1A,SLC36A2,SLC36A1}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein",Enzyme,"Other nuclear protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator",Transporter,Oxidoreductase,"Family A G 
protein-coupled receptor","Cytochrome P450","Ligand-gated ion channel","Nuclear receptor",Hydrolase,Eraser,Kinase,"Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 fami
ly 3","Small molecule receptor (family A GPCR)","5HT3 receptor","Nuclear hormone receptor subfamily 1","Lysine demethylase","Protein Kinase","SLC superfamily of solute carriers","Glycohormone receptor
","Cytochrome P450 family 3A","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Atypical protein kinase group","
SLC36 family of proton-coupled amino acid transporters","Cytochrome P450 3A4","Serotonin receptor","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Acetylcholine recept
or","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzyme
s","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Glycoprotein hormone receptors","CYP3 family","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors","1F. Retinoic acid-related or
phans",Lipoxygenases,"Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylases",Atypical,"SLC36 family of proton-coupled amino acid transporters","Phosphatidyl i
nositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System","Developmental Biology",Metabolism,"Cell Cycle",Disease,"Signal Transduction","Gene expression (Transcription)","Immune System","DNA Repair","Transport of small molecules","Transmis
sion across Chemical Synapses","Nervous system development","Metabolism of amino acids and derivatives",Mitotic,"Infectious disease","Metabolism of lipids","Biological oxidations","Signaling by GPCR",
"RNA Polymerase II Transcription","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Neurotransmit
ter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Branched-chain amino acid catabolism","M Phase","Leishmania infection","Biosynthes
is of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","Generic Transcription Pathway","Signaling by Interleukins","Homology Directed Repair"
,"SLC transporter disorders","Transport of inorganic cations/anions and amino acids/oligopeptides","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Leishmania p
arasite growth and survival","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Int
erleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Defective SLC36A2 causes iminoglycinuria (IG) and hyper
glycinuria (HG)","Amino acid transport across the plasma membrane","Post NMDA receptor activation events","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Biosy
nthesis of maresins","Amine ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","HDR through Homologous Recombination
 (HRR)","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-li
ke SPMs","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcho
line receptors","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 
Degradation"}

> <broad_targets>
{SLC36A1,SLC36A2}

> <broad_moa>
{neurotransmitter}

> <synonyms>
{"HYDROXYTRYPTOPHAN (5HTP","5-Hydroxy-L-tryptophan, 22","5HydroxyLtryptophan, 22",BDBM92700,2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate,2ammonio3(5hydroxy1Hindol3yl)propanoate,A831147,2-azaniumyl-
3-(5-oxidanyl-1H-indol-3-yl)propanoate,2azaniumyl3(5oxidanyl1Hindol3yl)propanoate,5-hydroxytryptophan,5hydroxytryptophan,56-69-9,56699,5-Hydroxy-DL-tryptophan,5HydroxyDLtryptophan,DL-5-Hydroxytryptoph
an,DL5Hydroxytryptophan,2-a,2a,T3003,T1379,S2374,L-5-Hydroxytryptophan,"5-hydroxytryptophan (5-HTP)"}

> <pdid>
PD002706

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{25243949,144}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
    7.6894   -1.1304    0.0000 Cl  0  0
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5909   -6.0056    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 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 S   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  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 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
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  8  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14667

> <plate>
PLATE 005

> <well>
A11

> <supplier_cmpd_name>
Promazine hydrochloride

> <ctcr_id>
11063

> <supplier_cmpd_id>
.

> <smiles>
Cl.CN(C)CCCN1c2ccccc2Sc2ccccc12

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

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

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

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

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

> <broad_moa>
{"dopamine receptor antagonist"}

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

> <pdid>
PD010036

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

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

> <pubchem_cids>
{5887}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 18  0  0  1  0            999 V2000
   -3.2310   -3.4430    0.0000 Cl  0  0
   -3.2310   -1.9430    0.0000 C   0  0  2  0  0  0
   -4.5628   -2.3141    0.0000 C   0  0
   -3.8642   -1.1134    0.0000 C   0  0
   -4.7631    0.0874    0.0000 Cl  0  0
   -2.4451   -0.7641    0.0000 C   0  0  2  0  0  0
   -2.4728   -2.2638    0.0000 Cl  0  0
   -1.2226   -1.1134    0.0000 C   0  0
    0.1591   -0.5419    0.0000 C   0  0
    1.3496   -1.4544    0.0000 Cl  0  0
   -1.8993   -2.3141    0.0000 C   0  0
   -1.3219   -3.6973    0.0000 C   0  0
    0.1657   -3.8898    0.0000 Cl  0  0
   -3.2310    0.3930    0.0000 C   0  0
   -4.6861    0.7575    0.0000 Cl  0  0
   -2.2326    1.5124    0.0000 Cl  0  0
   -5.7497   -3.2312    0.0000 Cl  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11  2  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14  2  1  0
 14 15  1  0
 14 16  1  0
  3 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14668

> <plate>
PLATE 005

> <well>
B2

> <supplier_cmpd_name>
Alodan

> <ctcr_id>
11310

> <supplier_cmpd_id>
.

> <smiles>
Cl[C@]12C(=C(Cl)[C@](Cl)(C(CCl)C1CCl)C2(Cl)Cl)Cl

> <pd_targets>
{KMT2A,MEN1}

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

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Alodan,UNII-689LUC5Q4D,UNII689LUC5Q4D,Alodane,689LUC5Q4D,2550-75-6,2550756,"Alodan (pesticide)","Hercules 426","NSC 41891","Alodan (VAN)","Chlorbicyclen (ISO)","Caswell No. 477A","1,2,3,4,7,7-Hexachl
oro-5,6-bis(chloromethyl)-2-norbornene","1,2,3,4,7,7Hexachloro5,6bis(chloromethyl)2norbornene","CCRIS 1462",2,3-Bis(chlorometh,3Bis(chlorometh,T1380}

> <pdid>
PD055639

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{92043635}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 13  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
   -2.6003    1.4977    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
   -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
  9 11  2  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14669

> <plate>
PLATE 005

> <well>
B3

> <supplier_cmpd_name>
Phenacetin

> <ctcr_id>
5887

> <supplier_cmpd_id>
.

> <smiles>
CCOc1ccc(NC(C)=O)cc1

> <pd_targets>
{KMT2A,MEN1,LMNA,CYP1A2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein",Enzyme,Reader,"Cytochrome P450",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

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

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","M Phase","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Mitotic A
naphase",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{phenacetin,62-44-2,62442,N-(4-Ethoxyphenyl)acetamide,N(4Ethoxyphenyl)acetamide,Acetophenetidin,Acetphenetidin,Acetophenetidine,Acetophenetin,Phenacetine,4'-Ethoxyacetanilide,4'Ethoxyacetanilide,p-Ace
tophenetidide,pAcetophenetidide,Contradouleur,Achrocidin,Codempiral,Commotional,Contradol,Phenazetin,Acetamide,N-,N,T0778,1500642,Prestw-533,Phenacetin,PHENACETIN}

> <pdid>
PD001703

> <targets>
{COX}

> <classes>
{analgesic,antipyretic,Immunology/Inflammation}

> <pubchem_cids>
{4754}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 11  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
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    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
  4  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14670

> <plate>
PLATE 005

> <well>
B4

> <supplier_cmpd_name>
Salicylic acid

> <ctcr_id>
13297

> <supplier_cmpd_id>
.

> <smiles>
c1cc(c(cc1O)C(=O)O)O

> <pd_targets>
{CA14,CA9,CA1,CA7,CA12,ALOX5,CA2}

> <pathway_gtopdb>
{Enzyme,Lyase,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Immune System","Transport of small molecules","Reversible hydration of carbon dioxide","Cellular responses to stress","Cytokine Signaling in Immun
e system","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Cellular response to hypoxia","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Erythrocytes 
take up carbon dioxide and release oxygen","Regulation of gene expression by Hypoxia-inducible Factor","Interleukin-12 family signaling","Biosynthesis of DPA-derived SPMs","Interleukin-12 signaling","
Biosynthesis of DPAn-3 SPMs","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"2,5-DIHYDROXYBENZOIC ACID","2,5DIHYDROXYBENZOIC ACID","gentisic acid",490-79-9,490799,"Benzoic acid, 2,5-dihydroxy-","Benzoic acid, 2,5dihydroxy","Hydroquinonecarboxylic acid",Gentisate,"5-Hydroxysa
licylic acid","5Hydroxysalicylic acid",Gensigen,Gensigon,"2,5-Dioxybenzoic acid","2,5Dioxybenzoic acid","2,5-Dhba","2,5Dhba","Gentisinic acid","Salicylic acid",5,T2857,"Gentisic acid"}

> <pdid>
PD002127

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3469}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 13  0  0  0  0            999 V2000
    7.6972   -1.8789    0.0000 Cl  0  0
    5.1965   -1.5117    0.0000 N   0  0
    3.8999   -0.7576    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
    3.8912   -5.2570    0.0000 O   0  0
    5.1937   -3.0093    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  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  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_L2600_Neuronal signaling compound library

> <id>
14671

> <plate>
PLATE 005

> <well>
B5

> <supplier_cmpd_name>
Phenibut

> <ctcr_id>
12432

> <supplier_cmpd_id>
.

> <smiles>
Cl.NCC(CC(=O)O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{GABBR1,GABBR2}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{3060-41-1,3060411,"4-Amino-3-phenylbutyric acid hydrochloride","4Amino3phenylbutyric acid hydrochloride","4-Amino-3-phenylbutanoic acid hydrochloride","4Amino3phenylbutanoic acid hydrochloride","4-Am
ino-3-phenylbutyric acid HCl","4Amino3phenylbutyric acid HCl","4-Amino-3-phenyl-butyric acid hydrochloride",MFCD00075860,"Benzenepropanoic acid",beta-(aminomethyl)-,beta(aminomethyl),hydroc,T2990,Phen
ibut}

> <pdid>
PD071922

> <targets>
{GABAR}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{11499499}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 25  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
   -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
    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
    3.9038    5.2484    0.0000 O   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
 10 11  1  0
 10 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  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14672

> <plate>
PLATE 005

> <well>
B6

> <supplier_cmpd_name>
Dihydromyricetin

> <ctcr_id>
7513

> <supplier_cmpd_id>
.

> <smiles>
O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3

> <pd_targets>
{APP,REP,SYNJ2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transferase,Hydrolase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Inositol phosphate turnover","Viral protein targets","Inositol polyphosphate phosphatases","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"Innate Immune System","Infectious disease","Metabolism of lipids","Toll-like Receptor Cascades","SARS-CoV Infections","Phospholipid metabolism","Toll Like Receptor
 5 (TLR5) Cascade","SARS-CoV-2 Infection","PI Metabolism","MyD88 cascade initiated on plasma membrane","SARS-CoV-2 Genome Replication and Transcription","Synthesis of PIPs at the plasma membrane","TAK
1 activates NFkB by phosphorylation and activation of IKKs complex","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{+)DIHYDROMYRICETI,AC-8004,AC8004,Dihydromyricetin,Ampelopsin,27200-12-0,27200120,Ampeloptin,(+)-Dihydromyricetin,(+)Dihydromyricetin,(+)-Ampelopsin,(+)Ampelopsin,"(2r,3r)-3,5,7-trihydroxy-2-(3,4,5-tr
ihydroxyphenyl)chroman-4-one","(2r,3r)3,5,7trihydroxy2(3,4,5trihydroxyphenyl)chroman4one",UNII-KD8QND6427,UNIIKD8QND6427,KD8QND6427,CHEBI:28429,(2R,3R)-3,3R)3,5,7,3',4',5'-hexahydrox,5'hexahydrox,S239
9}

> <pdid>
PD012048

> <targets>
{Others,Autophagy,DNA/RNA Synthesis,Influenza Virus,mTOR}

> <classes>
{Anti-infection,Autophagy,Cell Cycle/DNA Damage,PI3K/Akt/mTOR}

> <pubchem_cids>
{161557}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14673

> <plate>
PLATE 005

> <well>
B7

> <supplier_cmpd_name>
Piperine

> <ctcr_id>
4023

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 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  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
   -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   -3.0000    0.0000 O   0  0
   -5.1962    1.5000    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
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    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  1  1  0
 10 11  2  0
  8 12  1  0
  6 13  1  0
  2 14  1  6
 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_L2600_Neuronal signaling compound library

> <id>
14674

> <plate>
PLATE 005

> <well>
B8

> <supplier_cmpd_name>
Pinocembrin

> <ctcr_id>
11401

> <supplier_cmpd_id>
.

> <smiles>
C1[C@H](Oc2cc(cc(c2C1=O)O)O)c1ccccc1

> <pd_targets>
{CYP1A1,CYP1B1,CYP1A2,CYP19A1,HPD}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Oxidoreductase,"Cytochrome P450 family 1","Cytochrome P450 family 19","Cytochrome P450 family 1A","Cytochrome P450 family 1B","Cytochrome P450 family 19A","Cytochrome P450 1A
1","Cytochrome P450 1B1","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <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>
{CYP1B1}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{Pinocembrin,480-39-7,480397,(+)-Pinocembrin,(+)Pinocembrin,(2S)-pinocembrin,(2S)pinocembrin,"4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (2S)-","4H1Benzopyran4one, 2,3dihydro5,7dihydr
oxy2phenyl, (2S)","(S)-5,7-dihydroxy-2-phenylchroman-4-one","(S)5,7dihydroxy2phenylchroman4one",UNII-8T7C8CH791,UNII8T7C8CH791,"(2s)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one","(2s)5,7dihydr
oxy2phenyl2,3dihydro4hchromen4one",(S),T2992}

> <pdid>
PD056515

> <targets>
{NF-¦ÊB,Autophagy,Bacterial,Reactive Oxygen Species}

> <classes>
{NF-¦ªb,Anti-infection,Autophagy,Immunology/Inflammation,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{68071}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 17  0  0  0  0            999 V2000
    1.2443   -5.8182    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
   -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
   -1.2256   -6.6258    0.0000 C   0  0
   -2.6933   -6.3162    0.0000 O   0  0
   -0.7603   -8.0518    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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
  2 14  1  0
 14 15  1  0
 14 16  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14675

> <plate>
PLATE 005

> <well>
B9

> <supplier_cmpd_name>
5-hydroxytryptophan

> <ctcr_id>
6708

> <supplier_cmpd_id>
.

> <smiles>
NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O

> <pd_targets>
{MAPT,PMP22,HSD17B10,LMNA,TSHR,NS1,CYP3A4,HTR4,HTR3A,HTR3B,ALDH1A1,ALD,HTR7,HTR2A,RORC,ALOX15,AMPC,NPSR1,NFKB1,BLM,CHRM1,KDM4E,HTR2C,HTR2B,MTOR,HTR1A,SLC36A2,SLC36A1}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein",Enzyme,"Other nuclear protein","Membrane receptor","Ion channel","Transcription factor","Epigenetic regulator",Transporter,Oxidoreductase,"Family A G 
protein-coupled receptor","Cytochrome P450","Ligand-gated ion channel","Nuclear receptor",Hydrolase,Eraser,Kinase,"Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 fami
ly 3","Small molecule receptor (family A GPCR)","5HT3 receptor","Nuclear hormone receptor subfamily 1","Lysine demethylase","Protein Kinase","SLC superfamily of solute carriers","Glycohormone receptor
","Cytochrome P450 family 3A","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Atypical protein kinase group","
SLC36 family of proton-coupled amino acid transporters","Cytochrome P450 3A4","Serotonin receptor","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Acetylcholine recept
or","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Nuclear hormone receptors","Eicosanoid turnover","Chromatin modifying enzyme
s","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Glycoprotein hormone receptors","CYP3 family","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors","1F. Retinoic acid-related or
phans",Lipoxygenases,"Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","1.14.11.- Histone demethylases",Atypical,"SLC36 family of proton-coupled amino acid transporters","Phosphatidyl i
nositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Neuronal System","Developmental Biology",Metabolism,"Cell Cycle",Disease,"Signal Transduction","Gene expression (Transcription)","Immune System","DNA Repair","Transport of small molecules","Transmis
sion across Chemical Synapses","Nervous system development","Metabolism of amino acids and derivatives",Mitotic,"Infectious disease","Metabolism of lipids","Biological oxidations","Signaling by GPCR",
"RNA Polymerase II Transcription","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair","Disorders of transmembrane transporters","SLC-mediated transmembrane transport","Neurotransmit
ter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Branched-chain amino acid catabolism","M Phase","Leishmania infection","Biosynthes
is of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","Generic Transcription Pathway","Signaling by Interleukins","Homology Directed Repair"
,"SLC transporter disorders","Transport of inorganic cations/anions and amino acids/oligopeptides","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Leishmania p
arasite growth and survival","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Int
erleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","Defective SLC36A2 causes iminoglycinuria (IG) and hyper
glycinuria (HG)","Amino acid transport across the plasma membrane","Post NMDA receptor activation events","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Biosy
nthesis of maresins","Amine ligand-binding receptors","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","HDR through Homologous Recombination
 (HRR)","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-li
ke SPMs","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcho
line receptors","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 
Degradation"}

> <broad_targets>
{SLC36A1,SLC36A2}

> <broad_moa>
{neurotransmitter}

> <synonyms>
{"HYDROXYTRYPTOPHAN (5HTP","5-Hydroxy-L-tryptophan, 22","5HydroxyLtryptophan, 22",BDBM92700,2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate,2ammonio3(5hydroxy1Hindol3yl)propanoate,A831147,2-azaniumyl-
3-(5-oxidanyl-1H-indol-3-yl)propanoate,2azaniumyl3(5oxidanyl1Hindol3yl)propanoate,5-hydroxytryptophan,5hydroxytryptophan,56-69-9,56699,5-Hydroxy-DL-tryptophan,5HydroxyDLtryptophan,DL-5-Hydroxytryptoph
an,DL5Hydroxytryptophan,2-a,2a,T3003,T1379,S2374,L-5-Hydroxytryptophan,"5-hydroxytryptophan (5-HTP)"}

> <pdid>
PD002706

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{25243949,144}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 29  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
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    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
   -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 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4983    5.2508    0.0000 O   0  0
   -7.7984    5.9989    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  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 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
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14676

> <plate>
PLATE 005

> <well>
B10

> <supplier_cmpd_name>
Rotundine

> <ctcr_id>
853

> <supplier_cmpd_id>
.

> <smiles>
COc1cc2CCN3Cc4c(CC3c2cc1OC)ccc(OC)c4OC

> <pd_targets>
{TSHR,LMNA,LEF,SIGMAR1,CYP3A4,F3,DRD3,DRD2,DRD5}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","S
mall molecule receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Dopami
ne receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"G protein-coupled receptors","Sigma receptors","Cytochrome P450","Glycoprotein hormone receptors","CYP3 family","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Signal Transduction","Infectious disease",Mitotic,"Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Leishmania infection","M Phase"
,"Uptake and actions of bacterial toxins","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","GPCR ligand binding","Leishmania parasite growth and s
urvival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin
-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Nuclear Events (kinase and transcription factor activation)","Amin
e ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","NGF-stimulated transcription","Dopamine re
ceptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DRD1,DRD2,DRD3,HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{2934-97-6,2934976,Rotundine,10097-84-4,10097844,DL-Tetrahydropalmatine,DLTetrahydropalmatine,"corydalis B",ROTUNDINUM,Tetrahydropalmatin,(+/-)-Tetrahydropalmatine,(+/)Tetrahydropalmatine,"2,3,9,10-Te
tramethoxy-5,8,13,13a-tetrahydro-6H-isoquino(3,2-a)isoquinoline","2,3,9,10Tetramethoxy5,8,13,13atetrahydro6Hisoquino(3,2a)isoquinoline",CHEMBL187892,6H-Dibenzo,6HDibenzo,S2437}

> <pdid>
PD001244

> <targets>
{Dopamine Receptor,5-HT Receptor}

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

> <pubchem_cids>
{5417}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 35  0  0  0  0            999 V2000
    7.7988   -1.4819    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 O   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
    5.1821    3.0099    0.0000 C   0  0
    6.4772    3.7666    0.0000 O   0  0
    3.8794    3.7535    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
    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  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  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 16  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 14  1  0
 25 26  1  0
 18 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_L2600_Neuronal signaling compound library

> <id>
14677

> <plate>
PLATE 005

> <well>
B11

> <supplier_cmpd_name>
Baicalin

> <ctcr_id>
1993

> <supplier_cmpd_id>
.

> <smiles>
OC1C(O)C(OC(C1O)C(O)=O)Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccccc4

> <pd_targets>
{KDM1A,PREP,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP1A2,CCNB1,CDK1,ABCC2,MEX-5,FFP,IMPA1,HPGD,MAPT,KMT2A,MEN1,GAA,ALDH1A1,POS-1,P
OLB,AMPC,ALD}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Transporter,"Transcription factor","Other cytosolic protein",Eraser,Protease,"Ligand-gated ion channel","Cytochrome P450",Kinase,"Primary active transporte
r",Transferase,Hydrolase,Reader,Oxidoreductase,"Lysine demethylase","Serine protease","GABA-A receptor","Cytochrome P450 family 1","Protein Kinase","ATP-binding cassette",Bromodomain,"Lysine-specific 
demethylase","Serine protease SC clan","Cytochrome P450 family 1A","CMGC protein kinase group","ABCC subfamily","Serine protease S9A subfamily","Cytochrome P450 1A1","CMGC protein kinase CDK family","
CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Peptidases and proteinases","Cytochrome P450","ATP-binding cassette transporter family","Inositol phosphate turnover","Eicosanoid turnover","3.2.1.
- Glycosidases","1.14.11.- Histone demethylases","SC: Serine (S) Peptidases","CYP1 family","ABCC subfamily","Inositol monophosphatase","Prostaglandin synthases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Neuronal System","DNA Repair","Intracellular signaling by second messengers","Biological oxidations","Disorders of transmembrane transporters","Inositol phos
phate metabolism","Metabolism of lipids","Transmission across Chemical Synapses","Diseases of metabolism","Base Excision Repair","PIP3 activates AKT signaling","Phase I - Functionalization of compound
s","ABC transporter disorders","Synthesis of IP2",IP,"and Ins in the cytosol","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmissi
on","Diseases of carbohydrate metabolism","Resolution of Abasic Sites (AP sites)","PTEN Regulation","Cytochrome P450 - arranged by substrate type","Defective ABCC2 causes DJS","Biosynthesis of DHA-der
ived SPMs","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Regula
tion of PTEN gene transcription",Xenobiotics,"Biosynthesis of D-series resolvins","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","PCNA-Dependent Long Patch Base Excisi
on Repair","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NCGC00247621-01,NCGC0024762101,Oprea1_484812,Oprea1484812,Oprea1-484812,"Oprea1 484812","Flavone base + 3O, O-HexA","Flavone base + 3O, OHexA",MLS000563431,SMR000232281,AC1MWZI0,"5,6-dihydroxy-4-oxo-
2-phenyl-4H-chromen-7-yl hexopyranosiduronic acid","5,6dihydroxy4oxo2phenyl4Hchromen7yl hexopyranosiduronic acid",BAICAILIN,BDBM55,MLS006011777,I06-0513,I060513,CHEMBL1447301,SCHEMBL12420442,cid_38075
59,cid3807559,cid-3807559,"cid 3807559",Mol,S2269,Baicalin}

> <pdid>
PD000637

> <targets>
{Others,Autophagy,HIV,NF-ºB}

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

> <pubchem_cids>
{3807559}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  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 C   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 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
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14678

> <plate>
PLATE 005

> <well>
C2

> <supplier_cmpd_name>
Osthole

> <ctcr_id>
6729

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc2C=CC(=O)Oc2c1CC=C(C)C

> <pd_targets>
{ALDH1A1,ALOX5,FTL,CYP3A4,PTGS1,TRPV3,GABRA1,GABRB2,GABRG2,ABCB1,PTGS2,XPO1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Transporter,Oxidoreductase,"Cytochrome P450","Voltage-gated ion channel","Ligand-gated ion channel","Primary active transporter","Cytochrome P450 family 3"
,"Transient receptor potential channel","GABA-A receptor","ATP-binding cassette","Cytochrome P450 family 3A","ABCB subfamily","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,"Other protein targets","Eicosanoid turnover","Cytochrome P450","Voltage-gated ion channels","ATP-binding cassette transporter family","Nuclear export proteins",Li
poxygenases,"CYP3 family",Cyclooxygenase,"Transient Receptor Potential channels","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Transport of small molecules","Cell Cycle","Biological oxidations","Metabolism of lipids","Membrane Trafficking","Ion channel transport","Abacavir transport a
nd metabolism",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Fatty acid metabolism","Stimuli-sen
sing channels","Abacavir transmembrane transport","M Phase","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Arachidonic
 acid metabolism","TRP channels","Mitotic Metaphase and Anaphase","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","
Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of maresin-like SPMs","Separation of Sister Chromatids"}

> <broad_targets>
{}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{Osthole,Osthol,484-12-8,484128,Ostol,Ostole,7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one,7methoxy8(3methylbut2en1yl)2Hchromen2one,7-Methoxy-8-isopentenylcoumarin,7Methoxy8isopentenylcoumarin,
"2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-","2H1Benzopyran2one, 7methoxy8(3methyl2butenyl)",7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one,7methoxy8(3methylbut2enyl)chromen2one,"NSC 3186
8",8-(3-Meth,8(3Meth,T2848,S2337,1504165,OSTHOL}

> <pdid>
PD010781

> <targets>
{Apoptosis,HBV,Histamine Receptor,Parasite}

> <classes>
{Anti-infection,Apoptosis,GPCR/G Protein,Immunology/Inflammation,Neuronal Signaling}

> <pubchem_cids>
{10228}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 26  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
    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
   -1.1143    4.0030    0.0000 N   0  0
   -0.5042    5.3733    0.0000 C   0  0
   -1.1145    6.7423    0.0000 C   0  0
   -0.2328    7.9559    0.0000 C   0  0
    1.2590    7.7991    0.0000 C   0  0
    1.8691    6.4288    0.0000 C   0  0
    0.9876    5.2165    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  2  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  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
  7 15  1  0
 15  3  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  2  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14679

> <plate>
PLATE 005

> <well>
C3

> <supplier_cmpd_name>
Rutaecarpine

> <ctcr_id>
3237

> <supplier_cmpd_id>
.

> <smiles>
O=C1N2CCc3c([nH]c4ccccc34)C2=Nc5ccccc15

> <pd_targets>
{SMN1,PTGS2,TSHR,ALDH1A1,THPO,TP53,POLB,KDM4E,RAB9A,CYP3A4,PTGS1,HIF1A,PMP22,CYP1A1,CYP1B1,NR1H2,RORC,PKM,NPC1,BLM,CYP1A2,HSD17B10,LMNA,CHRM1,DAF-12,AMPC,MMP9,MTOR,TRPV1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor","Unclassified protein","Transcription factor",Transporter,"Other nuclear protein","Ion channel",Reader,Oxidoreductase,"Family A G protein-coupled rec
eptor",Protease,Eraser,Hydrolase,"Cytochrome P450","Nuclear receptor",Kinase,"Voltage-gated ion channel","Methyl-lysine/arginine binding protein","Peptide receptor (family A GPCR)","Cysteine protease"
,"Lysine demethylase","Cytochrome P450 family 3","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Metallo protease","Protein Kinase","Transi
ent receptor potential channel","Tudor domain","Glycohormone receptor","Cysteine protease CA clan","Jumonji domain-containing","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 
family 1B","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Metallo protease MAM clan","Atypical protein kinase group","Cysteine prot
ease C1A family","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group F member 3","Acet
ylcholine receptor","Metallo protease M10A subfamily","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","Nuclear hormone receptors","2.7.1.40 Pyruvate kinase
s","SLC superfamily of solute carriers","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Voltage-gated ion channels",Cyclooxygenase,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases
","CYP3 family","CYP1 family","1H. Liver X receptor-like receptors","1F. Retinoic acid-related orphans","SLC65 NPC-type cholesterol transporters","Acetylcholine receptors (muscarinic)","MA: Metallo (M
) Peptidases",Atypical,"Transient Receptor Potential channels","M10: Matrix metallopeptidase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Metabolism of RNA",Metabolism,Disease,Hemostasis,"Cell Cycle","DNA Repair","Signal Transduction","Cellular responses to external stimuli","Developmental Biology","Metabolism of proteins","Gene expre
ssion (Transcription)","Transport of small molecules","Metabolism of non-coding RNA","Metabolism of lipids","Infectious disease","Biological oxidations","Platelet activation","signaling and aggregatio
n","Cell Cycle Checkpoints","Base Excision Repair","Signaling by Rho GTPases","Cellular responses to stress","Nervous system development","Post-translational protein modification","RNA Polymerase II T
ranscription","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives",Mitotic,"Signaling by 
GPCR","Ion channel transport","snRNP Assembly","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Phase I - Functionalization of compounds","Platelet Aggregation (Plug
 Formation)","G1/S DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","Rho GTPase cycle","Fatty acid metabolism","Cellular response to hypoxia","EGR2 and SOX10-mediated initiation of Schw
ann cell myelination",SUMOylation,"Generic Transcription Pathway","Glucose metabolism","Plasma lipoprotein clearance","Homology Directed Repair","Branched-chain amino acid catabolism","M Phase","GPCR 
ligand binding","Axon guidance","Stimuli-sensing channels","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","
Resolution of AP sites via the multiple-nucleotide patch replacement pathway","RHOBTB GTPase Cycle","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Oxygen-dependent proline hydroxyla
tion of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3",Glycolysis,"LDL clearance","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","EPH-Ephrin signaling","Transcriptional Regulation by 
TP53","TRP channels","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","p53-Dependent G1 DNA Damage Response","PCNA-Dependent Long Patch Base Excision 
Repair","RHOBTB3 ATPase cycle","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)",Xenobiotics,"Endogenous sterols","SUMOylation of intracellular receptors","RUNX3 Regu
lates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Amine ligand-binding receptors","EPH-ephrin mediated repulsion of cells","Regulation of TP53 
Activity","ADORA2B mediated anti-inflammatory cytokines production","Stabilization of p53","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hy
droxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin liga
se COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Rutaecarpine,Rutecarpine,84-26-4,84264,Rutacarpine,Rhetine,Rutaecarpin,C18H13N3O,UNII-8XZV289PRY,UNII8XZV289PRY,"8,13-dihydroindolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one","8,13dihydroindolo(2',
3':3,4)pyrido(2,1b)quinazolin5(7H)one",8XZV289PRY,"Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13-dihydro-","Indolo(2',3':3,4)pyrido(2,1b)quinazolin5(7H)one, 8,13dihydro",CHEMBL8,T2972,S2349
}

> <pdid>
PD000472

> <targets>
{Others,COX}

> <classes>
{Others,Immunology/Inflammation}

> <pubchem_cids>
{65752}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 35 39  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
   -3.8971   -0.7500    0.0000 C   0  0
   -4.7631   -0.2500    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 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -7.7942   -7.5000    0.0000 O   0  0
   -9.0933   -5.2500    0.0000 C   0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.2465   -4.0652    0.0000 O   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1962   -0.5000    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 C   0  0
   -1.2990    2.2508    0.0000 C   0  0
   -2.5983    3.0004    0.0000 O   0  0
   -0.0005    3.0016    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
  8 10  1  0
 10 11  2  3
 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
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 14  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28  8  1  0
 28 13  1  0
 28 29  1  0
 10 30  1  0
 30  5  1  0
 30 31  1  0
 31  2  1  0
 31 32  1  0
  5 33  1  0
 33 34  1  0
 33 35  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14680

> <plate>
PLATE 005

> <well>
C4

> <supplier_cmpd_name>
Asiatic acid

> <ctcr_id>
6690

> <supplier_cmpd_id>
.

> <smiles>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(O)=O

> <pd_targets>
{PYGM,AKR1B1,AKR1B10}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Metabolism of carbohydrates","Metabolism of lipids","Metabolism of vitamins and cofactors","Glycogen metabolism","Metabolism of steroids","Metabolism of fat-soluble vitamins","Glycogen br
eakdown (glycogenolysis)","Metabolism of steroid hormones","Retinoid metabolism and transport","Pregnenolone biosynthesis"}

> <broad_targets>
{PYGM}

> <broad_moa>
{"apoptosis stimulant"}

> <synonyms>
{464-92-6,464926,"Esculentic acid","2,24-Dihydroxyursolic acid","2,24Dihydroxyursolic acid",NSC-166063,NSC166063,103974-74-9,103974749,143839-02-5,143839025,"2,3,24-Trihydroxy-12-ursen-28-oic acid","2
,3,24Trihydroxy12ursen28oic acid","Esculentic acid (Diplazium)",SCHEMBL136639,89786-83-4,89786834,BBL009967,STK801367,AKOS005613009,AC-6027,AC6027,M,S2266,"Asiatic Acid"}

> <pdid>
PD000579

> <targets>
{"p38 MAPK"}

> <classes>
{MAPK}

> <pubchem_cids>
{296191}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 22  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 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
    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
  2  4  2  3
  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  2  0
 11 12  1  0
 12  8  1  0
 12 13  2  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  7  1  0
 20 14  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14681

> <plate>
PLATE 005

> <well>
C5

> <supplier_cmpd_name>
Imperatorin

> <ctcr_id>
3461

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD013745

> <targets>
{AChE,TRP Channel}

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

> <pubchem_cids>
{10212}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 34  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
    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
   -2.5981   -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
    0.0000   -3.0000    0.0000 O   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
   -6.4959   -3.7546    0.0000 C   0  0
   -6.4935   -5.2546    0.0000 C   0  0
   -7.7914   -6.0067    0.0000 O   0  0
   -5.1933   -6.0025    0.0000 C   0  0
   -3.8955   -5.2505    0.0000 C   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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18  7  1  0
 18 12  2  0
 15 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_L2600_Neuronal signaling compound library

> <id>
14682

> <plate>
PLATE 005

> <well>
C6

> <supplier_cmpd_name>
Puerarin

> <ctcr_id>
5298

> <supplier_cmpd_id>
.

> <smiles>
OCC1OC(Oc2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc4)C(O)C(O)C1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3656O07,A823381,S2346,Puerarin}

> <pdid>
PD010750

> <targets>
{Others,5-HT Receptor}

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

> <pubchem_cids>
{6166169}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 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
   -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
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 N   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
   -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
   -2.5981   -3.0000    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  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  2  1  0
 17  6  1  0
 15 18  1  0
 18  7  1  0
 18 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14683

> <plate>
PLATE 005

> <well>
C7

> <supplier_cmpd_name>
(+)-Matrine

> <ctcr_id>
5024

> <supplier_cmpd_id>
.

> <smiles>
O=C1CCCC2C3CCCN4CCCC(CN12)C34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{OPRK1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{Matridin-15-one,Matridin15one,(+)-Matrine,(+)Matrine,(+)-Sophoridine,(+)Sophoridine,Allomatrine,d-Sophoridine,dSophoridine,.alpha.-Matrine,.alpha.Matrine,83148-91-8,83148918,"Matridin-15-one; Vegard;
 alpha-Matrine","Matridin15one; Vegard; alphaMatrine","Matrene, (+)-","Matrene, (+)","6-Allomatrine; 6beta-Matrine; Tetrahydroisosophoramine","6Allomatrine; 6betaMatrine; Tetrahydroisosophoramine",641
-39-4,641394,1H,5H,10H-dipyrido(2,10Hdipyrido(2,1-f:3',1f:3',T2870,T3030,T3339,S2322,L-Sophoridine,Sophoridine}

> <pdid>
PD001186

> <targets>
{Opioid Receptor,Apoptosis}

> <classes>
{Neuronal Signaling,Apoptosis}

> <pubchem_cids>
{285698}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 30  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
   -0.0031    3.0008    0.0000 N   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 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
   -1.3071    9.7511    0.0000 S   0  0
   -0.0079   10.5008    0.0000 O   0  0
   -1.3065   11.2511    0.0000 O   0  0
   -2.6064   10.5023    0.0000 N   0  0
   -2.6065   12.0032    0.0000 C   0  0
   -3.9040   12.7559    0.0000 C   0  0
   -3.9010   14.2558    0.0000 C   0  0
   -2.6004   15.0032    0.0000 C   0  0
   -1.3029   14.2506    0.0000 C   0  0
   -1.3059   12.7506    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
  9 10  1  0
  6 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
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14684

> <plate>
PLATE 005

> <well>
C8

> <supplier_cmpd_name>
Sulfasalazine

> <ctcr_id>
6347

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3

> <pd_targets>
{CASP1,CA1,CA2,LMNA,AKR1B1,MAPK1,AR,HPGD,ALDH1A1,HIF1A,TSHR,MAPT,SLC7A11,MMP1,KMT2A,MEN1,SLC46A1,TNF,SLCO1B3,ABCC3,SLCO2B1,SLCO1B1,TBXAS1,ABCC4,SLC10A1,PTGS1,PTGS2,ALOX5,PPARG,CHUK,IKBKB,ACAT1,PLA2G1B
}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Membrane receptor","Other cytosolic protein",Transporter,"Epigenetic regulator","Secreted protein",Protease,Lyase,Oxidoreductase,Kinase,"Nuclear
 receptor","Family A G protein-coupled receptor","Electrochemical transporter",Reader,"Primary active transporter","Cytochrome P450",Transferase,Hydrolase,"Cysteine protease","Protein Kinase","Nuclear
 hormone receptor subfamily 3","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Metallo protease",Bromodomain,"ATP-binding cassette","Cytochrome P450 family 5","Nuclear hormone
 receptor subfamily 1","Cysteine protease CD clan","CMGC protein kinase group","Nuclear hormone receptor subfamily 3 group C","Glycohormone receptor","SLC03 and SLC07 families of heteromeric amino aci
d transporters (HATs)","Metallo protease MAM clan","SLC46 family of folate transporters","SLC21/SLCO family of organic anion transporting polypeptides","ABCC subfamily","Cytochrome P450 family 5A","SL
C10 family of sodium-bile acid co-transporters","Nuclear hormone receptor subfamily 1 group C","Other protein kinase group","Cysteine protease C14 family","CMGC protein kinase MAPK family","Nuclear ho
rmone receptor subfamily 3 group C member 4","SLC07 Cationic amino acid transporter/glycoprotein-associated family","Metallo protease M10A subfamily","Cytochrome P450 5A1","Nuclear hormone receptor su
bfamily 1 group C member 3","Other protein kinase IKK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Peptidases and proteinases","Carbonic anhydrases","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled
 receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Cytochrome P450","Catalytic receptors","Lanosterol biosynthesis pathway","Glycerophospholipid turnover","CD:
 Cysteine (C) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Steroid hormone receptors","Prostaglandin synthases","Glycoprotein hormone receptors","SLC3 and SLC7 families of heteromeric 
amino acid transporters (HATs)","MA: Metallo (M) Peptidases","SLC46 family of folate transporters","SLCO family of organic anion transporting polypeptides","ABCC subfamily",CYP5,"CYP7 and CYP8 familie
s","SLC10 family of sodium-bile acid co-transporters",Lipoxygenases,Cyclooxygenase,"1C. Peroxisome proliferator-activated receptors","Receptor kinases","Phospholipase A<sub>2</sub>","C14: Caspase","Mi
togen-activated protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","SLC7 family","M10: Matrix metallopeptidase","Other protein kinases","ERK subfamily","IKK family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Transport of small molecules","Cell Cycle",Metabolism,"Cellular responses to external stimuli",Disease,"Neuronal System",Hemostasis,"RNA Polymerase 
II Transcription","Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes",Mitotic,"Metabolism of lipids","Innate Immune System","Biological oxidations","Cellular responses to stress","
Infectious disease","Transmission across Chemical Synapses","SLC-mediated transmembrane transport","Metabolism of vitamins and cofactors","Platelet activation","signaling and aggregation","Generic Tra
nscription Pathway","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","M Phase","Metabolism of steroids","Toll-like Receptor Cascades","Biosynthesis of specialized p
roresolving mediators (SPMs)","Phase I - Functionalization of compounds","Cellular response to hypoxia","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Transp
ort of inorganic cations/anions and amino acids/oligopeptides","Metabolism of water-soluble vitamins and cofactors","Transport of vitamins",nucleosides,"and related molecules","Response to elevated pl
atelet cytosolic Ca2+","Fatty acid metabolism","Ketone body metabolism","Phospholipid metabolism","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Mitotic Metaphase and Anaphase
","Metabolism of steroid hormones","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Amino acid transport across the plasma membrane","Interleukin
-4 and Interleukin-13 signaling","Metabolism of folate and pterines","Interleukin-10 signaling","Bile acid and bile salt metabolism","Transport of organic anions","Cytochrome P450 - arranged by substr
ate type","Platelet degranulation","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Transcriptional Regulation by MECP2","Toll Like Receptor 4 (TLR4) Cascade","Synthesis of Ketone Bod
ies","Glycerophospholipid biosynthesis","TP53 Regulates Transcription of Cell Death Genes","Interleukin-12 signaling","Mitotic Anaphase","Pregnenolone biosynthesis","MyD88 cascade initiated on plasma 
membrane","RUNX2 regulates bone development","Biosynthesis of D-series resolvins","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Recycling
 of bile acids and salts",Eicosanoids,"Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MECP2 regulates transcription factors","MyD88-independent TLR4 cascade","A
cyl chain remodelling of PC","TP53 Regulates Transcription of Caspase Activators and Caspases","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Nuclear Envelope (N
E) Reassembly","MAP kinase activation","RUNX2 regulates osteoblast differentiation","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of
 DPAn-3-derived 13-series resolvins","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","IKK complex recrui
tment mediated by RIP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ACAT1,ALOX5,CHUK,IKBKB,PLA2G1B,PPARG,PTGS1,PTGS2,SLC46A1,SLC7A11,TBXAS1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{sulfasalazine,599-79-1,599791,Azulfidine,Salicylazosulfapyridine,Salazosulfapyridine,Sulphasalazine,Salazopyrin,Asulfidine,Salazopyridin,Accucol,Azopyrin,Sulcolon,Colo-Pleon,ColoPleon,Salazopiridazin
,Azopyrine,Benzosulfa,Reupirin,Salisulf,Salazosulfapyridin,SAM001246530,CPD000059146}

> <pdid>
PD001744

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5339}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 14  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
    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
   -2.5981    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  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
 11 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14685

> <plate>
PLATE 005

> <well>
C9

> <supplier_cmpd_name>
Butyl 4-aminobenzoate

> <ctcr_id>
1060

> <supplier_cmpd_id>
.

> <smiles>
CCCCOC(=O)c1ccc(N)cc1

> <pd_targets>
{AMPC,CYP3A4,FTL,TSHR,CYP2C19,RORC,CYP2C9,CYP1A2,LMNA,TRPA1,TRPV4,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1E,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNA2D4,CACNB1,CACNB2,CACN
B3,CACNB4,CACNG1,CACNG2,CACNG3,CACNG4,CACNG5,CACNG6,CACNG7,CACNG8,KCNJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Other nuclear protein","Ion channel",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor","Vo
ltage-gated ion channel","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Transient receptor 
potential channel","Voltage-gated calcium channel","Cytochrome P450 family 3A","Glycohormone receptor","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 famil
y 1A","Cytochrome P450 3A4","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Voltage-gated ion channels","CYP3 family","Glycoprotein hormone receptors","CYP2 family: 
drug metabolising subset","1F. Retinoic acid-related orphans","CYP1 family","Transient Receptor Potential channels"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport",Disease,"Gene expression (Transcription)","Cell Cycle","Transport of small molecules","Metabolism of lipids","Membrane Trafficking","Infectious disease","Biolo
gical oxidations","RNA Polymerase II Transcription",Mitotic,"Ion channel transport","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Leishmania infect
ion","Phase I - Functionalization of compounds","Generic Transcription Pathway","M Phase","Stimuli-sensing channels","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Leishmani
a parasite growth and survival","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","TRP channels","Biosynthesis of maresins","Anti-in
flammatory response favouring Leishmania parasite infection",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","ADORA2B mediated a
nti-inflammatory cytokines production","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Ref
ormation"}

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{butamben,"Butyl 4-aminobenzoate","Butyl 4aminobenzoate",94-25-7,94257,Butesin,Butylcaine,"Butyl aminobenzoate",Butesine,Butoform,Planoform,Scuroform,Scuroforme,"Butyl keloform","Benzoic acid, 4-amino
-, butyl ester","Benzoic acid, 4amino, butyl ester","BUTYL P-AMINOBENZOATE","BUTYL PAMINOBENZOATE",4-(Butoxycarbonyl)aniline,4(Butoxycarbonyl)aniline,"N-Butyl p","NButyl p",T0916,1500767,Prestw-761,BU
TAMBEN,Butamben}

> <pdid>
PD001588

> <targets>
{}

> <classes>
{"anesthetic (local)"}

> <pubchem_cids>
{2482}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 29  0  0  0  0            999 V2000
    5.1893   -7.5096    0.0000 C   0  0
    5.1901   -6.0096    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 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
    0.0031    3.0008    0.0000 O   0  0
    1.3032    3.7490    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
   -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
    5.2153   -4.4912    0.0000 N   0  0
    5.2143   -2.9912    0.0000 C   0  0
    6.5150   -5.2400    0.0000 C   0  0
    2.5909   -6.0072    0.0000 C   0  0
    2.5897   -7.5072    0.0000 C   0  0
    1.2900   -8.2562    0.0000 C   0  0
   -0.0084   -7.5052    0.0000 C   0  0
   -0.0072   -6.0052    0.0000 C   0  0
    1.2924   -5.2562    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  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  8  1  0
  3 20  1  0
 20 21  1  0
 20 22  1  0
  3 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  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14686

> <plate>
PLATE 005

> <well>
C10

> <supplier_cmpd_name>
Trimebutine

> <ctcr_id>
4103

> <supplier_cmpd_id>
.

> <smiles>
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2

> <pd_targets>
{OPRD1,MAPT,MAPK1,KMT2A,MEN1,CYP3A4,LMNA,HIF1A,ALDH1A1,OPRM1,CACNA1A,CACNA1C,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4,KCNMA1,KCNMB1,KCNMB2,KCNMB3,KCNMB4,KCNN1,KCNN2,KCNN3,KCNN4,CACNA1G,CACN
A1H,CACNA1I,CHRM1,CHRM2,CHRM3,CHRM4}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor","Ion channel","Family A G protein-coupled receptor",Kinase,Reader,"Cytochrom
e P450",Oxidoreductase,"Voltage-gated ion channel","Peptide receptor (family A GPCR)","Protein Kinase",Bromodomain,"Cytochrome P450 family 3","Voltage-gated calcium channel","Small molecule receptor (
family A GPCR)","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Cytochrome P450 family 3A","Monoamine receptor","Opioid receptor","CMGC protein kinase MAPK family","Cytochrome P4
50 3A4","Acetylcholine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Opioid receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Acetylcholine receptors (mus
carinic)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Immune System",Metabolism,"Cell Cycle","Cellular responses to external stimuli","Signaling by GPCR","Transmission across Chemical Synapses","Innate Immune Sys
tem","Metabolism of lipids",Mitotic,"Cellular responses to stress","Biological oxidations","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor C
ascades","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cellular response to hypoxia","Phase I - Functionalization of compounds","GPCR downstream signalling","Class A/1 (Rhodop
sin-like receptors)","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent 
proline hydroxylation of Hypoxia-inducible Factor Alpha","Ethanol oxidation","G alpha (i) signalling events","Peptide ligand-binding receptors","Post NMDA receptor activation events","MyD88 cascade in
itiated on plasma membrane","Biosynthesis of maresins","Mitotic Anaphase","Opioid Signalling","Amine ligand-binding receptors","Activation of AMPK downstream of NMDARs","MAP kinase activation","Biosyn
thesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","G-protein activation","Muscarinic acetylcholine receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclea
r Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{OPRD1,OPRK1,OPRM1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{trimebutine,39133-31-8,39133318,"2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate","2(Dimethylamino)2phenylbutyl 3,4,5trimethoxybenzoate","Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2
-phenylbutyl ester","Benzoic acid, 3,4,5trimethoxy, 2(dimethylamino)2phenylbutyl ester","TRIMEBUTINE FREE BASE",3,4,"5-Trimethoxybenzoic acid 2-(dimethylamino)-2-phenylbutyl es","5Trimethoxybenzoic ac
id 2(dimethylamino)2phenylbutyl es",T0918,S2085,Trimebutine}

> <pdid>
PD009062

> <targets>
{"Opioid Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{5573}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 26  0  0  0  0            999 V2000
   12.7865   -5.6329    0.0000 H   0  3
   10.2865   -5.6329    0.0000 Cl  0  5
    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
   -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
    3.8933   -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
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   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
  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
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 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
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14687

> <plate>
PLATE 005

> <well>
C11

> <supplier_cmpd_name>
Benfluorex hydrochloride

> <ctcr_id>
5121

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2

> <pd_targets>
{AMPC,CYP3A4,SOAT1,CYP1A2,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450",Transferase,"Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P45
0 family 2D","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","Plasma lipoprotein assembly",remodeling,"and clearance","Biological oxidations","Biosynthesis of specialized proresolving mediators (
SPMs)","Plasma lipoprotein clearance","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","LDL clearance","Cytochrome P450 - arranged by substrate type","Biosynthesis of mare
sins",Xenobiotics,"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"gluconeogenesis inhibitor"}

> <synonyms>
{"Benfluorex hydrochloride",23642-66-2,23642662,"Benfluorex HCl","Benfluorex (hydrochloride)","JP-992 (hydrochloride)","JP992 (hydrochloride)",Lipophoral,Mediaxal,Balans,NCGC00094832-01,NCGC0009483201
,"JP 992",DSSTox_CID_25854,DSSToxCID25854,DSSTox-CID-25854,"DSSTox CID 25854",DSSTox_RID_81175,DSSToxRID81175,DSSTox-RID-81175,"DSSTox RID 81175",DSSTox_GSID_45854,DSSToxGSID45854,DSSTox-GSID-45854,"D
SSTox GSID 45854",SR-01000838831,SR01000838831,T0919,1500669,Prestw-367,"BENFLUOREX HYDROCHLORIDE"}

> <pdid>
PD009068

> <targets>
{Others}

> <classes>
{antihyperlipoproteinemic,Others}

> <pubchem_cids>
{44725508,198015,45489828}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 12  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
   -2.5981    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  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
  9 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14688

> <plate>
PLATE 005

> <well>
D2

> <supplier_cmpd_name>
Benzocaine

> <ctcr_id>
163

> <supplier_cmpd_id>
.

> <smiles>
CCOC(=O)c1ccc(N)cc1

> <pd_targets>
{LMNA,CYP3A4,RORC,CYP1A2,SCN10A}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Ion channel","Cytochrome P450","Nuclear receptor","Voltage-gated ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",
"Cytochrome P450 family 1","Voltage-gated sodium channel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 3A4","Nuclear hormone 
receptor subfamily 1 group F member 3","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Cytochrome P450","Nuclear hormone receptors","Voltage-gated ion channels","CYP3 family","1F. Retinoic acid-related orphans","CYP1 family","Voltage-gated sodium chann
els"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)","Developmental Biology",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","Biological oxidations","Nervous system development"
,"M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Phase I - Functionalization of compounds","Axon guidance","Mitotic Metaphase and Anaphase","Bios
ynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","L1CAM interactions","Mitotic Anaphase","Biosynthesis of maresins","RUNX3 Regulates I
mmune Response and Cell Migration",Xenobiotics,"Interaction between L1 and Ankyrins","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-
dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{MLS002153970,ARONIS27057,benzocaine,"Ethyl 4-aminobenzoate","Ethyl 4aminobenzoate",94-09-7,94097,"Ethyl aminobenzoate","Ethyl p-aminobenzoate","Ethyl paminobenzoate",Americaine,Anesthesin,Anaesthesin
,Ethoform,Norcaine,Orthesin,Parathesin,"4-Aminobenzoic acid ethyl ester","4Aminobenzoic acid ethyl ester","Amben ethyl ester",p-Ca,pCa,T0924,1500139,Prestw-712,Benzocaine,BENZOCAINE}

> <pdid>
PD002459

> <targets>
{}

> <classes>
{"anesthetic (topical)"}

> <pubchem_cids>
{2337}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 16  0  0  0  0            999 V2000
    6.4983   -0.7414    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 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
    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
  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 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14689

> <plate>
PLATE 005

> <well>
D3

> <supplier_cmpd_name>
Carbaryl

> <ctcr_id>
12017

> <supplier_cmpd_id>
.

> <smiles>
CNC(=O)Oc1cccc2ccccc12

> <pd_targets>
{HSD17B10,AO-ACHE,ALDH1A1,FTL,ACE2,ACHE,KLK5,GAA,ACE1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Oxidoreductase,Hydrolase,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Acetylcholine turnover","Peptidases and proteinases","3.2.1.- Glycosidases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Developmental Biology",Disease,"Metabolism of amino acids and derivatives","Biological oxidations","Membrane Trafficking","Metabolism of lipids",Keratinizatio
n,"Diseases of metabolism","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","trans-Golgi Network Vesicle Budding","Phospholipid metabolism","Formation of the cornified
 envelope","Diseases of carbohydrate metabolism","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Glycerophospholipid biosynthesis","Glycogen storage diseases","Synthesis of PC","Glycogen st
orage disease type II (GAA)"}

> <broad_targets>
{}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

> <synonyms>
{1-Naphthyl-N-methyl-karbamat,1NaphthylNmethylkarbamat,Laivin,CARBARYL,Carbaril,63-25-2,63252,Sevin,"1-Naphthyl N-methylcarbamate","1Naphthyl Nmethylcarbamate","naphthalen-1-yl methylcarbamate","napht
halen1yl methylcarbamate","1-Naphthyl methylcarbamate","1Naphthyl methylcarbamate",Arilat,Caprolin,Carbatox,Carbavur,Carylderm,Menaphtam,1-Naphthalenol,1Naphthalenol,methylcarbama,T0790,Carbaryl}

> <pdid>
PD001177

> <targets>
{AChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{6129}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 27  0  0  0  0            999 V2000
    5.0632   -3.3789    0.0000 Br  0  5
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    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 C   0  0
   -2.5972   -1.5031    0.0000 O   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 C   0  0
   -2.5930   -4.5047    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1891   -6.0097    0.0000 C   0  0
   -5.1870   -7.5097    0.0000 C   0  0
   -3.8869   -8.2578    0.0000 C   0  0
   -2.5889   -7.5060    0.0000 C   0  0
   -2.5911   -6.0060    0.0000 C   0  0
   -5.1943   -3.0089    0.0000 C   0  0
   -6.4920   -3.7612    0.0000 C   0  0
   -7.7924   -3.0134    0.0000 C   0  0
   -7.7950   -1.5134    0.0000 C   0  0
   -6.4973   -0.7612    0.0000 C   0  0
   -5.1969   -1.5089    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  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
 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
 13 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  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14690

> <plate>
PLATE 005

> <well>
D4

> <supplier_cmpd_name>
Mepenzolate Bromide

> <ctcr_id>
2332

> <supplier_cmpd_id>
.

> <smiles>
[Br-].C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3

> <pd_targets>
{CHRM2,CHRM4,CHRM3,SLC22A1,CHRM1}

> <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"
,"SLC22 family of organic cation and anion transporters","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Acetylcholine receptors (muscarinic)","SLC22 family of organic cation and anion transporters","Organic catio
n transporters (OCT)"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules","Signaling by GPCR","SLC-mediated transmembrane transport","GPCR ligand binding","Transport of bile salts and organic acids","metal ions and amine
 compounds","Class A/1 (Rhodopsin-like receptors)","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Organic cation transport","Muscarinic acetylcholine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"MEPENZOLATE BROMIDE",76-90-4,76904,Cantil,Cantilaque,Colibantil,Gastropidil,Cantilon,Colopiril,Delevil,Eftoron,Tralanta,Trancolon,Colum,"3-(2-Hydroxy-2,2-diphenylacetoxy)-1,1-dimethylpiperidin-1-ium
 bromide","3(2Hydroxy2,2diphenylacetoxy)1,1dimethylpiperidin1ium bromide","Mepenzolate (Bromide)","JB 340",N-Met,NMet,T0794,SAM002554910,1500383,Prestw-653,"Mepenzolate Bromide",CPD000058832,"Mepenzol
ate bromide"}

> <pdid>
PD009364

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{6461}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    9.9857   -0.0431    0.0000 H   0  3
    7.4857   -0.0431    0.0000 Cl  0  5
    4.9852    2.6764    0.0000 C   0  0
    3.8856    1.6562    0.0000 N   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.4522    2.0983    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
   -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
    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
  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  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  2  0
 15 10  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  7  1  0
 22 17  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14691

> <plate>
PLATE 005

> <well>
D5

> <supplier_cmpd_name>
Mianserin hydrochloride

> <ctcr_id>
961

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN1CCN2C(C1)c3ccccc3Cc4ccccc24

> <pd_targets>
{ADRA1A,ADRA2A,TP53,CYP3A4,HTR6,SLC6A4,HTR7,HTR1B,DRD3,TYR1,HRH1,DRD2,ADRA2C,FFP,HTR2A,HTR2C,CHRM5,ADRA1B,ADRA1D,ADRA2B,KMT2A,MEN1,PMP22,HTR1D,HTR1A,HTR1E,HRH2,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,HTR2B,BLM,
ALD,HPGD,SCN1A,SCN2A,SCN3A,DRD4,HTT,SLC6A2,ABCB11,HTR1F,LMNA,ALDH1A1,LPAR1,CHRM2,CHRM3,CHRM4,CHRM1,HRH4,OPRK1,SLC6A3,DRD1,DRD5,TSHR,CYP2D6,CYP2C9,CYP1A2,KDM4E,CYP2C19}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,Transporter,"Epigenetic regulator","Unclassified protein","Ion channel","Other nuclear protein","Family A G protein-coupled receptor","Cytochrome P45
0","Electrochemical transporter",Transferase,Reader,"Ligand-gated ion channel","Voltage-gated ion channel","Primary active transporter",Oxidoreductase,"Small molecule receptor (family A GPCR)","Cytoch
rome P450 family 3","SLC superfamily of solute carriers",Bromodomain,"5HT3 receptor","Voltage-gated sodium channel","ATP-binding cassette","Peptide receptor (family A GPCR)","Monoamine receptor","Cyto
chrome P450 family 3A","SLC06 neurotransmitter transporter family","ABCB subfamily","Lipid-like ligand receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Adrenergic receptor","Cytochr
ome P450 3A4","Serotonin receptor","Dopamine receptor","Trace amine receptor","Histamine receptor","Acetylcholine receptor","EDG receptor","Opioid receptor",Eraser,"Cytochrome P450 family 2","Cytochro
me P450 family 1","Lysine demethylase","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Jumonji domain-containing","Cytochrome P450 2D6","Cy
tochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Eicosanoid turnover","ATP-binding cassette transporter family","Lig
and-gated ion channels","CYP3 family","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Dopamine receptors","Histamine receptors",Adrenoceptors,"Acetylcholine receptors (musc
arinic)","Prostaglandin synthases","ABCB subfamily","5-HT<sub>3</sub> receptors","Lysophospholipid (LPA) receptors","Opioid receptors","Monoamine transporter subfamily","Chromatin modifying enzymes","
Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP1 family","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Neuronal System","Signal Transduction","Developmental Biology","DNA Repair","Gene expression (Transcription)","Cell Cycle Checkpoints","Metabolism of lipids","Infecti
ous disease","Transmission across Chemical Synapses","Signaling by GPCR","Nervous system development","DNA Double-Strand Break Repair","RNA Polymerase II Transcription",Mitotic,"Biological oxidations"
,"Disorders of transmembrane transporters","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Neurotransmitter clearance","GPCR ligand bi
nding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","Generic Transcription Pathway","Metabolism of steroids","M Phase","Phase I - Functionalization of co
mpounds","SLC transporter disorders","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Serotonin clearance from the synaptic clef
t","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by MECP2","Bile acid and bile salt metabolism","Mito
tic Metaphase and Anaphase","Ethanol oxidation","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","p53-Dependent G1 DNA Damage Re
sponse","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis of D
-series resolvins","Regulation of MECP2 expression and activity","Synthesis of bile acids and bile salts","Mitotic Anaphase","Lysosphingolipid and LPA receptors","MECP2 regulates neuronal receptors an
d channels","Stabilization of p53","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Dopamine receptors","Histamine receptors",Adreno
ceptors,"Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Aut
odegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Cytochrome P450 - arranged by substra
te type",Xenobiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,HRH1,HRH2,HTR2A,HTR2B,HTR2C,HTR6,HTR7}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{"Mianserin hydrochloride",21535-47-7,21535477,"Mianserin HCl","Mianserine hydrochloride",Tolvon,"ORG GB 94","Mianserin (hydrochloride)","mianserine HCl",MLS000069681,Athymil,Lerivon,SMR000058472,Bolv
idon,MFCD00055072,Tolvin,CHEBI:31843,S,T0783,S1382,2300292,Prestw-99,"MIANSERIN HYDROCHLORIDE"}

> <pdid>
PD009326

> <targets>
{Others}

> <classes>
{"Neuronal Signaling","5HT antagonist"}

> <pubchem_cids>
{68551,657192}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  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 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
   -2.6004   -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
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0136   -6.0070    0.0000 C   0  0
    1.2894   -5.2638    0.0000 O   0  0
   -0.0210   -7.5070    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  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14692

> <plate>
PLATE 005

> <well>
D6

> <supplier_cmpd_name>
Tolfenamic Acid

> <ctcr_id>
5585

> <supplier_cmpd_id>
.

> <smiles>
Cc1c(Cl)cccc1Nc2ccccc2C(O)=O

> <pd_targets>
{TTR,AKR1C3,HIF1A,KMT2A,MEN1,CYP2C9,MAPT,AR,LMNA,ALD,CYP3A4,PLA2G1B,FABP2,CYP2C19,ATG4B,HPGD,USP2,CYP1A2,FTL,RORC,PTGS1,PTGS2}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Other nuclear protein","Auxiliary transport protein","Unclassified protein",Reader,"Cytochrome P450"
,"Nuclear receptor",Hydrolase,"Fatty acid binding protein family",Protease,Oxidoreductase,Bromodomain,"Cytochrome P450 family 2","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3","Cyst
eine protease","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","Cysteine protea
se CA clan","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 3A4","Cytochrome P
450 2C19","Cysteine protease C19 family","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,Transthyretin,"Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","Glycerophospholipid turnover","Fatty acid-binding proteins","Peptidases an
d proteinases","Prostaglandin synthases","CYP2 family: drug metabolising subset","Steroid hormone receptors","CYP3 family","Phospholipase A<sub>2</sub>","CA: Cysteine (C) Peptidases","CYP1 family","1F
. Retinoic acid-related orphans",Cyclooxygenase,"3C. 3-Ketosteroid receptors","C54: Aut2 peptidase","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Cellular responses to external stimuli","Neuronal System","Gene expression (Transcription)","Cell Cycle",Autophagy,"Vesicle-mediated transport","Signaling by GPCR","
Metabolism of lipids","Cellular responses to stress","Biological oxidations","Transmission across Chemical Synapses","RNA Polymerase II Transcription",Mitotic,Macroautophagy,"Membrane Trafficking","GP
CR downstream signalling","Metabolism of steroids","Cellular response to hypoxia","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Generic 
Transcription Pathway","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phospholipid metabolism","Triglyceride metabolism","trans-Golgi Network Vesicle Budding","Fatty acid metab
olism","G alpha (i) signalling events","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","A
ctivation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Glycerophospholipid biosynthesis","Trigl
yceride catabolism","Transcriptional Regulation by TP53","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","V
isual phototransduction","Synthesis of bile acids and bile salts",Xenobiotics,"Post NMDA receptor activation events","RUNX2 regulates bone development","Mitotic Anaphase","Biosynthesis of maresins","A
cyl chain remodelling of PC","Biosynthesis of D-series resolvins","Regulation of TP53 Activity","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of Prostaglandins (PG) and Thromboxanes 
(TX)","Biosynthesis of DPAn-3 SPMs","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","CYP2E1 reactions","Activation of AMPK d
ownstream of NMDARs","RUNX2 regulates osteoblast differentiation","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","Aromatic amine
s can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor","prostanoid receptor antagonist"}

> <synonyms>
{RESTW20,"tolfenamic acid",13710-19-5,13710195,Clotam,Tolfedine,"2-((3-Chloro-2-methylphenyl)amino)benzoic Acid","2((3Chloro2methylphenyl)amino)benzoic Acid","N-(3-Chloro-2-methylphenyl)anthranilic ac
id","N(3Chloro2methylphenyl)anthranilic acid","GEA 6414","Acido tolfenamico","Acide tolfenamique","Acidum tolfenamicum",2-((3-Chloro-2-methylphenyl),2((3Chloro2methylphenyl),T0784,1501198,Prestw-205,"
Tolfenamic Acid","TOLFENAMIC ACID","Tolfenamic acid"}

> <pdid>
PD001455

> <targets>
{}

> <classes>
{antiinflammatory,analgesia}

> <pubchem_cids>
{610479}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 27  0  0  1  0            999 V2000
    5.1894   -6.0108    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    2.5915   -6.0067    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    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
   -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
    3.8990   -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 N   0  0
   10.3023   -0.3804    0.0000 O   0  0
   10.3023   -1.8804    0.0000 C   0  0
    9.0030   -2.6300    0.0000 O   0  0
   11.6023   -2.6304    0.0000 C   0  0
   12.9023   -1.8804    0.0000 C   0  0
   12.9037   -0.3796    0.0000 C   0  0
   11.6051    0.3712    0.0000 O   0  0
   14.2030    0.3700    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  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
  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
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14693

> <plate>
PLATE 005

> <well>
D7

> <supplier_cmpd_name>
Dexchlorpheniramine Maleate

> <ctcr_id>
2298

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CC[C@@H](c1ccc(Cl)cc1)c2ccccn2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Dexchlorpheniramine maleate",2438-32-6,2438326,"2438 32 6","(+)-Chlorpheniramine maleate","(+)Chlorpheniramine maleate","(+) Chlorpheniramine maleate",Polaramine,"d-Chlorpheniramine maleate","dChlor
pheniramine maleate","d Chlorpheniramine ma",SAM001246557,CPD000471617}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281070}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 29  0  0  0  0            999 V2000
    6.6043    3.6378    0.0000 Br  0  5
    0.0887   -2.2858    0.0000 C   0  0
    0.1097   -0.7860    0.0000 N   0  3
    1.4440   -1.4074    0.0000 C   0  0
    1.1881    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 C   0  0
   -1.5537    0.0000    0.0000 C   0  0
   -1.3709   -1.4257    0.0000 C   0  0
    0.0000    2.1386    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0
   -0.3229    3.5920    0.0000 O   0  0
    0.7840    4.6055    0.0000 C   0  0
    2.2142    4.1534    0.0000 O   0  0
    0.4607    6.0711    0.0000 C   0  0
    1.8909    5.6190    0.0000 O   0  0
    1.5676    7.0846    0.0000 C   0  0
    2.9980    6.6329    0.0000 C   0  0
    4.1043    7.6459    0.0000 C   0  0
    3.7803    9.1105    0.0000 C   0  0
    2.3499    9.5621    0.0000 C   0  0
    1.2436    8.5492    0.0000 C   0  0
   -0.9703    6.5234    0.0000 C   0  0
   -2.0769    5.5108    0.0000 C   0  0
   -3.5072    5.9629    0.0000 C   0  0
   -3.8308    7.4276    0.0000 C   0  0
   -2.7241    8.4402    0.0000 C   0  0
   -1.2939    7.9881    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  3  1  0
  6  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  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
 14 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  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14694

> <plate>
PLATE 005

> <well>
D8

> <supplier_cmpd_name>
Clidinium bromide

> <ctcr_id>
3162

> <supplier_cmpd_id>
.

> <smiles>
[Br-].C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4

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

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

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

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

> <broad_targets>
{CHRM1,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"CLIDINIUM BROMIDE",3485-62-9,3485629,"Clidinium (bromide)",Quarzan,"Ro 2-3773","Ro 23773","Clidinii bromidum","Bromuro de clidinio","Bromure de clidinium","3-Hydroxy-1-methylquinuclidinium bromide b
enzilate","3Hydroxy1methylquinuclidinium bromide benzilate","Quinuclidinol methylbromide, benzilate",1-M,1M,T0786,1500192,Prestw-822,"Clidinium bromide"}

> <pdid>
PD009727

> <targets>
{}

> <classes>
{anticholinergic}

> <pubchem_cids>
{19004}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 17  0  0  0  0            999 V2000
   11.4894   -3.3822    0.0000 H   0  3
    8.9894   -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
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    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 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
   -2.5981    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
  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  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_L2600_Neuronal signaling compound library

> <id>
14695

> <plate>
PLATE 005

> <well>
D9

> <supplier_cmpd_name>
Procaine hydrochloride

> <ctcr_id>
3911

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"HMGCR inhibitor"}

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

> <pdid>
PD010059

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

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

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

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 16  0  0  1  0            999 V2000
   10.9509   -1.0370    0.0000 Cl  0  5
    1.0161   -3.6157    0.0000 C   0  0
    1.6281   -2.2462    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  2  0  0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 O   0  0
    2.6394    0.8543    0.0000 C   0  0
    3.7533   -0.1515    0.0000 C   0  0
    3.5751   -1.6281    0.0000 C   0  0
    4.9433   -2.2430    0.0000 N   0  0
    5.9509   -1.1317    0.0000 C   0  0
    5.2054    0.1699    0.0000 N   0  0
    5.8121    1.5417    0.0000 C   0  0
    8.4509   -1.0370    0.0000 H   0  3
  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  4  1  0
  8  9  2  0
  5 10  1  6
 10 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
M  CHG  2   1  -1  17   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14696

> <plate>
PLATE 005

> <well>
D10

> <supplier_cmpd_name>
(+)-Pilocarpine hydrochloride

> <ctcr_id>
1532

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"acetylcholine receptor agonist"}

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

> <pdid>
PD007685

> <targets>
{}

> <classes>
{}

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

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 33  0  0  0  0            999 V2000
    7.6048    5.6130    0.0000 Cl  0  0
    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
   -1.2990    0.7500    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 N   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 N   0  0
   -2.6016    7.4994    0.0000 C   0  0
   -1.3011    8.2485    0.0000 C   0  0
   -1.2986    9.7493    0.0000 C   0  0
    0.0020   10.4984    0.0000 C   0  0
    0.0067   11.9984    0.0000 C   0  0
    1.3080   12.7444    0.0000 C   0  0
    2.6048   11.9904    0.0000 C   0  0
    2.6001   10.4904    0.0000 C   0  0
    1.2988    9.7444    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    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
   -7.7884   -1.5181    0.0000 F   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    5.1048    5.6130    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
  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 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
 13 23  1  0
 23 24  1  0
 24 10  1  0
  9 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14697

> <plate>
PLATE 005

> <well>
D11

> <supplier_cmpd_name>
Flunarizine dihydrochloride

> <ctcr_id>
11074

> <supplier_cmpd_id>
.

> <smiles>
Cl.Fc1ccc(cc1)C(N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)cc1.Cl

> <pd_targets>
{PMP22,OPRK1,LMNA,NPSR1,KMT2A,MEN1,GMNN,OPRM1,BLM,OPRD1,NFO,CACNA1H,CYP2J2,SCN1A,SCN2A,SCN3A,DRD2,CACNA1I,SKA,CYP2D6,ADRA1A,ADRA1B,CACNA1G,CNR1,KCNK2,MAPT,ADORA3,ADRA2A,ADRA2C,DRD3,SLC6A3,HTR1A,HTR2A,
HRH1,CHRM1,HTR2B,SLC6A2,CHRM4,CACNA1B,CACNA2D1,CACNB1,ADRA1D,ADRA2B,SLC6A4,CHRM3,CHRM5,SIGMAR1,HTR2C,KCNH2,CALM1}

> <pathway_gtopdb>
{"Unclassified protein","Membrane receptor","Other nuclear protein","Epigenetic regulator",Enzyme,"Ion channel","Other cytosolic protein",Transporter,"Family A G protein-coupled receptor",Reader,Hydro
lase,"Voltage-gated ion channel",Kinase,"Cytochrome P450","Electrochemical transporter","Peptide receptor (family A GPCR)",Bromodomain,"Voltage-gated calcium channel","Voltage-gated sodium channel","S
mall molecule receptor (family A GPCR)","Cytochrome P450 family 2","Potassium channels","SLC superfamily of solute carriers","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P
450 family 2D","Lipid-like ligand receptor (family A GPCR)","Two-pore domain potassium channel","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Voltage-gated po
tassium channel","Opioid receptor","Neuropeptide receptor","Dopamine receptor","Cytochrome P450 2D6","Adrenergic receptor","Cannabinoid receptor","Adenosine receptor","Serotonin receptor","Histamine r
eceptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"Other protein targets","G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","Sigma receptor
s","Opioid receptors","Neuropeptide S receptor","Voltage-gated calcium channels","CYP2 family: drug metabolising subset","Dopamine receptors",Adrenoceptors,"Voltage-gated sodium channels","Cannabinoid
 receptors","Potassium channels","Adenosine receptors","SLC6 neurotransmitter transporter family","5-Hydroxytryptamine receptors","Histamine receptors","Acetylcholine receptors (muscarinic)","Two P do
main potassium channels","Monoamine transporter subfamily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction","DNA Repair",Metabolism,"Neuronal System","Muscle contraction","Nervous system development","RNA P
olymerase II Transcription",Mitotic,"Infectious disease","Signaling by GPCR","DNA Double-Strand Break Repair","Biological oxidations","Potassium Channels","Transmission across Chemical Synapses","Diso
rders of transmembrane transporters","Cardiac conduction","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","M Phase","Leishmania infection","Mitotic G1 
phase and G1/S transition","GPCR downstream signalling","Homology Directed Repair","GPCR ligand binding","Axon guidance","Phase I - Functionalization of compounds","Tandem pore domain potassium channe
ls","Neurotransmitter receptors and postsynaptic signal transmission","SLC transporter disorders","Neurotransmitter clearance","SARS-CoV Infections","Presynaptic depolarization and calcium channel ope
ning","Phase 3 - rapid repolarisation","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","G1/S Transition","G alpha (i) signalling events
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Cytochrome P450 - arranged by substrate 
type","L1CAM interactions","TWIK related potassium channel (TREK)","Activation of NMDA receptors and postsynaptic events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective S
LC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Potential therapeutics for SARS","MECP2 regulates neuronal receptors and channels","Mitotic Anaphase","Anti-in
flammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Opioid Signalling","HDR through Homologous Recombination (HRR)","Peptide ligand-binding recept
ors","NCAM1 interactions","Fatty acids","Amine ligand-binding receptors",Xenobiotics,"Interaction between L1 and Ankyrins","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptor
s","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","G-protein activation","Homologous DNA Pairing and Strand Exchange","Dopamine receptors","CYP2E1 reactio
ns",Adrenoceptors,"Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","Serotonin receptors","Histamine receptors","Muscarinic acetylcholine receptors","CREB1 phosphorylation through NMD
A receptor-mediated activation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Ras activation upon Ca2+ influx th
rough NMDA receptor"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I,CALM1,HRH1}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"flunarizine hydrochloride",30484-77-6,30484776,"30484 77 6","Flunarizine 2HCl","Flunarizine HCl",Sibelium,"1-(Bis(4-fluorophenyl)methyl)-4-cinnamylpiperazine dihydrochloride","1(Bis(4fluorophenyl)me
thyl)4cinnamylpiperazine dihydrochloride","1 (Bis(4 fluorophenyl)methyl) 4 cinnamylpiperazine dihydrochloride","Flunarizine (dihydrochloride)",UNII-C111,UNIIC111,"UNII C111",T0806,"Flunarizine dihydro
chloride"}

> <pdid>
PD009365

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{5282407}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 16  0  0  0  0            999 V2000
   12.9003   -0.7504    0.0000 Cl  0  0
   10.3996   -1.4837    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 N   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 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   -3.0000    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
  6  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
 16 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14698

> <plate>
PLATE 005

> <well>
E2

> <supplier_cmpd_name>
Propitocaine hydrochloride

> <ctcr_id>
2267

> <supplier_cmpd_id>
.

> <smiles>
Cl.CCCNC(C)C(=O)Nc1ccccc1C

> <pd_targets>
{LMNA,GAA,HPGD,MAPT,SCN1A,SCN2A,SCN3A,SCN10A,SCN11A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,CYP1A2,CHRM1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Other cytosolic protein","Ion channel","Membrane receptor",Hydrolase,"Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated
 sodium channel","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 1A1","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"3.2.1.- Glycosidases","Eicosanoid turnover","Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Prostaglandin synthases","Voltage-gated sod
ium channels","CYP1 family","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"Neuronal System","Developmental Biology","Signal Transduction",Mitotic,"Diseases of metabolism","Metabolism of lipids","Transmission across Chemical Synapses","Nervou
s system development","Biological oxidations","Signaling by GPCR","M Phase","Diseases of carbohydrate metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptor
s and postsynaptic signal transmission","Axon guidance","Phase I - Functionalization of compounds","GPCR ligand binding","Mitotic Metaphase and Anaphase","Glycogen storage diseases","Biosynthesis of D
HA-derived SPMs","Activation of NMDA receptors and postsynaptic events","L1CAM interactions","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","G
lycogen storage disease type II (GAA)","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","Interaction between L1 and Ankyrins",Xenobiotics,"Amine ligand-binding receptors","N
uclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{SCN5A}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{2-(Propylamino)-O-Propionotoluididmonohydrochloride,2(Propylamino)OPropionotoluididmonohydrochloride,AKOS026749949,Xylonest,CHEBI:32053,"2-(Propylamino)-o-propionotoluidide hydrochloride","2(Propylam
ino)opropionotoluidide hydrochloride","2-(Propylamino)-o-propionotoluidide monohydrochloride","2(Propylamino)opropionotoluidide monohydrochloride","alpha-Propylamine-2-methyl-propionanilide hydr","alp
haPropylamine2methylpropionanilide hydr",T0796,SAM002264640,1503270,Prestw-199,"Propitocaine hydrochloride",CPD000058506,"PRILOCAINE HYDROCHLORIDE","Prilocaine hydrochloride"}

> <pdid>
PD009832

> <targets>
{}

> <classes>
{"anesthetic (local)"}

> <pubchem_cids>
{68805528,53262280,92163}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 17  0  0  0  0            999 V2000
    7.5993   -1.6061    0.0000 C   0  0
    8.4849   -2.8168    0.0000 N   0  0
    7.8797   -4.1902    0.0000 C   0  0
    8.7644   -5.4025    0.0000 N   0  0
   10.2567   -5.2435    0.0000 C   0  0
   11.7483   -5.0845    0.0000 N   0  0
    6.3873   -4.3492    0.0000 N   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 S   0  0
    1.6332   -2.2426    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 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  3  7  2  3
  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  1  0
 16 12  2  0
 16 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14699

> <plate>
PLATE 005

> <well>
E3

> <supplier_cmpd_name>
Cimetidine

> <ctcr_id>
3832

> <supplier_cmpd_id>
.

> <smiles>
CNC(NC#N)=NCCSCc1nc[nH]c1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{cimetidine,51481-61-9,51481619,Tagamet,Eureceptor,Tametin,Dyspamet,Ulcedine,Acinil,Cimetag,Tratul,Ulcedin,Acibilin,Gastromet,Cimetum,Edalene,Ulcimet,Ulcomet,Cimal,Ulhys,"Tagamet Hb","Cimetidine Hcl",
"Tagamet Hb 200",SKF-92334,SKF92334,Cimetidina,Ulcomedina,Val,902,S1845,SAM002554892,1500684,Prestw-26,Cimetidine,Cimetidine,CPD001370748,CIMETIDINE}

> <pdid>

> <targets>
{""}

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

> <pubchem_cids>
{2756}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14700

> <plate>
PLATE 005

> <well>
E4

> <supplier_cmpd_name>
Triamcinolone

> <ctcr_id>
5578

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 13  0  0  1  0            999 V2000
   21.6999    0.3750    0.0000 Cl  0  5
   19.1999    0.3750    0.0000 Cl  0  5
    3.9032   -2.2490    0.0000 C   0  0
    2.6031   -1.5008    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0  2  0  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 N   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 N   0  0
    9.0999    0.7500    0.0000 C   0  0  2  0  0  0
    9.1030    2.2508    0.0000 C   0  0
   10.4031    2.9990    0.0000 C   0  0
   10.3999    0.0000    0.0000 C   0  0
   11.6992    0.7496    0.0000 O   0  0
   16.6999    0.3750    0.0000 H   0  3
   14.1999    0.3750    0.0000 H   0  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
M  CHG  4   1  -1   2  -1  17   1  18   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14701

> <plate>
PLATE 005

> <well>
E5

> <supplier_cmpd_name>
Ethambutol dihydrochloride

> <ctcr_id>
6175

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].[Cl-].CC[C@H](CO)NCCN[C@H](CC)CO.[H+].[H+]

> <pd_targets>
{LMNA,FFP,ABCC3,EMBC,EMBB,EMBA}

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

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

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

> <synonyms>
{"Ethambutol 2HCl",1070-11-7,1070117,"1070 11 7",C10H24N2O2.2HCl,22196-75-4,22196754,"22196 75 4",MFCD00216025,Prestwick_208,Prestwick208,Prestwick-208,"Prestwick 208","Ethambutol Hydrochloride,(S)",A
RONIS24117,SCHEMBL9949005,C,Prestw-28,"Ethambutol dihydrochloride"}

> <pdid>
PD003004

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6419929}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 26  0  0  0  0            999 V2000
    9.5862   -3.2909    0.0000 C   0  0
    8.1609   -2.8234    0.0000 C   0  0
    7.8525   -1.3573    0.0000 N   0  0
    8.8523   -0.2390    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    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 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
   -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
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    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 C   0  0
    1.2992    5.2521    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
  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
 15 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14702

> <plate>
PLATE 005

> <well>
E6

> <supplier_cmpd_name>
Amisulpride

> <ctcr_id>
2986

> <supplier_cmpd_id>
.

> <smiles>
CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC

> <pd_targets>
{TSHR,ALOX15,FFP,LMNA,DRD2,MAPK1,DRD3,ADRA2A,ADRA2B,ADRA2C,HTR2A,HTR2B,HTR7,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2C,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,HTR4,HTR5A,HTR6}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Oxidoreductase,Transferase,Kinase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)"
,"Protein Kinase","Glycohormone receptor","Monoamine receptor","CMGC protein kinase group","Dopamine receptor","CMGC protein kinase MAPK family","Adrenergic receptor","Serotonin receptor","CMGC protei
n kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Glycoprotein hormone receptors",Lipoxygenases,"Dopamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK 
families","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Cell Cycle","Signal Transduction","Immune System","Infectious disease","Metabolism of lipids",Mitotic,"Signaling by GPCR","Innate Immune System","Leishmania infection","Biosynthes
is of specialized proresolving mediators (SPMs)","M Phase","GPCR ligand binding","Toll-like Receptor Cascades","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","Mitotic Met
aphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Toll Like Receptor 5 (TLR5) Cascade","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Mi
totic Anaphase","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and r
esolvins","Nuclear Envelope (NE) Reassembly","Dopamine receptors","MAP kinase activation","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated
 by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{DRD2}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{amisulpride,71675-85-9,71675859,Solian,Aminosultopride,Deniban,Amisulprida,"DAN 2163",Amisulpridum,DAN-2163,DAN2163,C17H27N3O4S,"Amisulpride free base",APD421,4-Amino-N-((1-ethyl-2-pyrrolidinyl)methy
l)-5-(ethylsulfonyl)-o-anisamide,4AminoN((1ethyl2pyrrolidinyl)methyl)5(ethylsulfonyl)oanisamide,CHEBI:64045,"71675-85-9 (fr","71675859 (fr",T0811,S1280,SAM001246639,Prestw-1217,Amisulpride,CPD00044930
9}

> <pdid>
PD001316

> <targets>
{Dopamine Receptor}

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

> <pubchem_cids>
{2159}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 20  0  0  0  0            999 V2000
   15.4003   -1.1250    0.0000 H   0  3
   12.9003   -1.1250    0.0000 Cl  0  5
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    9.0964    0.7636    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
   -2.5981   -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  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  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 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14703

> <plate>
PLATE 005

> <well>
E7

> <supplier_cmpd_name>
Propranolol hydrochloride

> <ctcr_id>
2371

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CC(C)NCC(O)COc1cccc2ccccc12

> <pd_targets>
{PMP22,LMNA,AMPC,APEX1,NFKB1,LEF,HTR2A,HTR2B,HTR2C,CYP2D6,CHRM1,THPO,CYP1A2,HSD17B10,ADRB2,SLC10A1,SCN1A,SCN2A,SCN3A,TSHR,HTR1B,CACNA1S,HTR1A,MAPK1,TP53,CYP2D26,CYP2C9,ADRB1,SLC6A4,SIGMAR1,CACNA1C,CAC
NA1D,ALDH1A1,ADRB3,KCNH2,DRD2,ABCB1,SCN5A,HTR6,SLC22A1,HTR5A,HTR1D,HTR1F}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Other cytosolic protein","Membrane receptor",Transporter,"Ion channel","Transcription factor",Hydrolase,Protease,"Family A G protein-coupled rec
eptor","Cytochrome P450",Oxidoreductase,"Electrochemical transporter","Voltage-gated ion channel",Kinase,"Metallo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytoch
rome P450 family 1","SLC superfamily of solute carriers","Voltage-gated sodium channel","Peptide receptor (family A GPCR)","Voltage-gated calcium channel","Protein Kinase","Metallo protease MAE clan",
"Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","SLC10 family of sodium-bile acid co-transporters","Glycohormone receptor","CMGC protein kinase group","Cytochrome P450 fam
ily 2C","SLC06 neurotransmitter transporter family","Metallo protease M34 family","Serotonin receptor","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P450 1A1","Adrenergic receptor","CMGC 
protein kinase MAPK family","Cytochrome P450 2D2","Cytochrome P450 2C9","CMGC protein kinase ERK1","Primary active transporter","Potassium channels","ATP-binding cassette","Voltage-gated potassium cha
nnel","ABCB subfamily","SLC22 family of organic cation and anion transporters","Dopamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Other protein targets","Cytochrome P450","G protein-coupled receptors","SLC superfamily of solute carriers","Voltage-gated ion channels","Kinases (EC 2.
7.x.x)","Sigma receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP1 family",Adrenoceptors,"SLC10 family of sodium-bile acid co-transporters","Glycoprotein ho
rmone receptors","5-Hydroxytryptamine receptors","Voltage-gated calcium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC6 neurotransmitter transporter family","Mitogen-activated protein 
kinases (MAP kinases)","Monoamine transporter subfamily","ERK subfamily","ATP-binding cassette transporter family","Potassium channels","Dopamine receptors","ABCB subfamily","Voltage-gated sodium chan
nels","SLC22 family of organic cation and anion transporters","Voltage-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","DNA Repair","Immune System",Disease,Metabolism,"Signal Transduction",Hemostasis,"Neuronal System","Nervous system development",Mitotic,"Base Excision Repair","Cy
tokine Signaling in Immune system","Infectious disease","Biological oxidations","Signaling by GPCR","Platelet activation","signaling and aggregation","Metabolism of amino acids and derivatives","Metab
olism of lipids","Innate Immune System","Cell Cycle Checkpoints","Transmission across Chemical Synapses","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Resolution of Abasi
c Sites (AP sites)","Signaling by Interleukins","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Branc
hed-chain amino acid catabolism","Leishmania infection","Metabolism of steroids","Axon guidance","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Neurotransmitter clearance","SARS-CoV Infe
ctions","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Interleukin-1 family signaling","Uptake and function of anthrax toxins","Cytoch
rome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","NCAM signaling for neurite out-growth","T
oll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","Serotonin clearance from the synaptic cleft","Potential therapeutics for SARS","Mitotic Anaphase","PCNA-Dependent Long P
atch Base Excision Repair","Interleukin-1 signaling",Xenobiotics,"Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Recycling of bile acids and salt
s","NCAM1 interactions","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","CYP2E1 reac
tions","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","MAP kina
se activation","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MA
PK targets","ERKs are inactivated","Muscle contraction","Transport of small molecules","Cardiac conduction","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Phase 3 - rapid 
repolarisation","Abacavir transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","L1CAM interactions","Organic cation/anion/zwitterio
n transport","Interaction between L1 and Ankyrins","Organic cation transport","Dopamine receptors"}

> <broad_targets>
{ADRB1,HTR1A,HTR5A,SLC10A1}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{Efektolol,"Propranolol hydrochloride",318-98-9,318989,"Propranolol Hcl",Inderal,Anaprilin,Avlocardyl,Berkolol,Caridolol,Herzbase,Inderalici,Naprilin,Pronovan,Dociton,Ikopal,Kemi,"Beta Neg","InnoPran 
XL","Propranolol chloride",Inderex,propranol,S4076,SAM002699889,1505270,"Propranolol HCl",CPD000059167,"PROPRANOLOL HYDROCHLORIDE (+/-)"}

> <pdid>
PD007086

> <targets>
{"Adrenergic Receptor"}

> <classes>
{antianginal,"GPCR & G Protein",antiarrhythmic,antihypertensive}

> <pubchem_cids>
{62882,43834240,25137848}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14704

> <plate>
PLATE 005

> <well>
E8

> <supplier_cmpd_name>
Acetazolamide

> <ctcr_id>
5697

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 17  0  0  0  0            999 V2000
   21.8999    0.3750    0.0000 Br  0  5
   19.3999    0.3750    0.0000 Br  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
    5.2000    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 N   0  3
   16.8992    0.7496    0.0000 C   0  0
   15.5999   -1.5000    0.0000 C   0  0
   16.8988   -0.7502    0.0000 C   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
  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
 17 19  1  0
 17 20  1  0
M  CHG  4   1  -1   2  -1   4   1  17   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14705

> <plate>
PLATE 005

> <well>
E9

> <supplier_cmpd_name>
Decamethonium bromide

> <ctcr_id>
4663

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"cholinergic receptor antagonist"}

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

> <pdid>
PD004518

> <targets>
{AChR,nAChR}

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

> <pubchem_cids>
{10921}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14706

> <plate>
PLATE 005

> <well>
E10

> <supplier_cmpd_name>
Iproniazid Phosphate

> <ctcr_id>
2330

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14707

> <plate>
PLATE 005

> <well>
E11

> <supplier_cmpd_name>
Cianidanol

> <ctcr_id>
808

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 18  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 N   0  0
    2.4133   -1.7530    0.0000 Se  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    2.5536   -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
  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  2  1  0
 10  5  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_L2600_Neuronal signaling compound library

> <id>
14708

> <plate>
PLATE 005

> <well>
F2

> <supplier_cmpd_name>
Ebselen

> <ctcr_id>
116

> <supplier_cmpd_id>
.

> <smiles>
O=C1N([Se]c2ccccc12)c3ccccc3

> <pd_targets>
{GALE,HK1,HSD17B10,PLIN5,PKM,RORC,HIF1A,GNAI1,RGS12,POLB,SKA,NPSR1,G6PD-6PGL,MAPT,ALDH1A1,FFP,ALOX12,ALD,HPGD,THPO,TP53,GMNN,EPHX2,BBOX1,HDAC6,MPI,PHOSPHO1,TIM23,ACHE,UREA,UREB,REP,MAP2,BCHE,LMNA,PYK,
ALOX15,TIM10,PTGS1,KDM4E,TGR,KMT2A,MEN1,PMM2,ABHD5,PLIN1,ARRB1,IDO1,TCDB,TRXB,NFKB1,EHMT2,GLA,LEF,CYP3A4,EIF4G1,MIF,EHMT1,HDAC9,HDAC5,PANC,RMLC,MURA,CASP1,CYP2C19,PMP22,AMPC,CYP2C9,G6PD,HTT,FTL,METAP2
,ALDOA,CYP2D6,MTOR,NCF1,IDE,QSOX1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein","Unclassified protein","Epigenetic regulator","Other nuclear protein",Isomerase,Oxidoreductase,"Nuclear receptor",Kinase,"F
amily A G protein-coupled receptor",Transferase,Protease,Eraser,Phosphatase,Hydrolase,Reader,Writer,"Cytochrome P450",Ligase,Lyase,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GP
CR)","Serine protease","Histone deacetylase","Cysteine protease","Lysine demethylase",Bromodomain,"Protein methyltransferase","Metallo protease","Cytochrome P450 family 3","Cytochrome P450 family 2","
Protein Kinase","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Serine protease SC clan","HDAC class IIb","Cysteine protease CA clan","Jumonji domain-containin
g","Metallo protease MAE clan","Cytochrome P450 family 3A","HDAC class IIa","Cysteine protease CD clan","Cytochrome P450 family 2C","Metallo protease MG clan","Cytochrome P450 family 2D","Atypical pro
tein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Serine protease S33 family","Cysteine protease C1A family","Metallo protease M34 family","Cytochrome
 P450 3A4","Cysteine protease C14 family","Cytochrome P450 2C19","Cytochrome P450 2C9","Metallo protease M24A subfamily","Cytochrome P450 2D6","Atypical protein kinase PIKK family","Atypical protein k
inase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","2.7.1.40 Pyruvate kinases","Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover",Hydrolases,"Chromatin modifying enzymes","Acetylc
holine turnover","Anti-infective targets","1.13.11.- Dioxygenases","Cytochrome P450","Peptidases and proteinases","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","Neuropeptide S receptor",L
ipoxygenases,"Prostaglandin synthases","3.5.1.- Histone deacetylases (HDACs)","Viral protein targets",Cyclooxygenase,"1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","CYP3
 family","CD: Cysteine (C) Peptidases","CYP2 family: drug metabolising subset","MG: Metallo (M) Peptidases",Atypical,"ME: Metallo (M) Peptidases","Coronavirus (CoV) proteins","C14: Caspase","M24: Meth
ionyl aminopeptidase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","M16: Pitrilysin","FRAP subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Gene expression (Transcription)","Cellular responses to external stimuli","DNA Repair","Neuronal System",Hemostasis,"Cell Cycle","Metabolism of proteins","Immune System","Developm
ental Biology","Vesicle-mediated transport","Signal Transduction","Diseases of metabolism","Disorders of transmembrane transporters","Metabolism of amino acids and derivatives","Metabolism of carbohyd
rates","RNA Polymerase II Transcription","Cellular responses to stress","Base Excision Repair","Infectious disease","Transmission across Chemical Synapses","Biological oxidations","Metabolism of lipid
s","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints",Mitotic,"Post-translational protein modification","Diseases of signal transduction by growth factor receptors and second m
essengers","Cytokine Signaling in Immune system",Translation,"Nervous system development","Membrane Trafficking","Signaling by GPCR","Adaptive Immune System","Diseases of glycosylation","SLC transport
er disorders","Branched-chain amino acid catabolism","Glucose metabolism","Generic Transcription Pathway","Cellular response to hypoxia","Resolution of Abasic Sites (AP sites)","Leishmania infection",
"Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Platelet Aggregation (Plug For
mation)","G1/S DNA Damage Checkpoints","Mitotic G1 phase and G1/S transition","Carnitine synthesis","Asparagine N-linked glycosylation","Phospholipid metabolism","SARS-CoV Infections","M Phase","Fatty
 acid metabolism","Oncogenic MAPK signaling","Tryptophan catabolism","Signaling by Interleukins","Sphingolipid metabolism","Uptake and actions of bacterial toxins","Eukaryotic Translation Initiation",
"Signaling by NOTCH1 in Cancer","EGR2 and SOX10-mediated initiation of Schwann cell myelination","trans-Golgi Network Vesicle Budding","GPCR downstream signalling","Triglyceride metabolism","Response 
to elevated platelet cytosolic Ca2+","Class I MHC mediated antigen processing & presentation",Deubiquitination,"Diseases associated with glycosylation precursor biosynthesis","Defective HK1 causes hex
okinase deficiency (HK deficiency)",Glycolysis,"Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Resolution of AP sites via the multiple
-nucleotide patch replacement pathway","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DPA-derived SPMs","Biosynth
esis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","G1/S Transition","Transcriptional regulation by RUNX2","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosacchar
ide","LLO) and transfer to a nascent protein","Glycerophospholipid biosynthesis","SARS-CoV-2 Infection","Mitotic Metaphase and Anaphase","Arachidonic acid metabolism","Signaling by RAS mutants","Inter
leukin-1 family signaling","Transcriptional Regulation by TP53","Glycosphingolipid metabolism","Uptake and function of anthrax toxins","Cap-dependent Translation Initiation","Interleukin-12 family sig
naling","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2","Golgi Associated Vesicle Biogenesis","G alpha (i) s
ignalling events","Triglyceride catabolism","Platelet degranulation","Antigen processing-Cross presentation","Ub-specific processing proteases","Defective GALE can cause Epimerase-deficiency galactose
mia (EDG)","RUNX3 Regulates Immune Response and Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA recepto
r activation events","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Biosynthesis of maresins","R
UNX2 regulates bone development","Synthesis of substrates in N-glycan biosythesis","Synthesis of PC","SARS-CoV-2 Genome Replication and Transcription","Mitotic Anaphase","Synthesis of Prostaglandins (
PG) and Thromboxanes (TX)","Signaling downstream of RAS mutants","Interleukin-1 signaling","Regulation of TP53 Activity","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and 
subsequent binding to 43S","Interleukin-12 signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","TP53 Regulates Transcription of Cell Death Genes",Xenobiotics,"TP53 Regulates Metabolic
 Genes","Regulation of MECP2 expression and activity","Visual phototransduction","Cross-presentation of particulate exogenous antigens (phagosomes)","ADORA2B mediated anti-inflammatory cytokines produ
ction","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","Stabilization of p53","RUNX2 regulates osteoblast differentiation","Synthesis of GDP-mannose","Replication o
f the SARS-CoV-2 genome","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Regulation of TP53 Activity through 
Methylation","Biosynthesis of maresin-like SPMs","Translation initiation complex formation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","TP53 Regulates Transcr
iption of Caspase Activators and Caspases","CYP2E1 reactions","The phototransduction cascade","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Initiat
ion of Nuclear Envelope (NE) Reformation",Inactivation,"recovery and regulation of the phototransduction cascade","Regulation of TP53 Degradation"}

> <broad_targets>
{ALB}

> <broad_moa>
{"cyclooxygenase inhibitor","glutathione peroxidase agonist","H+/K+-ATPase inhibitor","nitric oxide synthase inhibitor"}

> <synonyms>
{ebselen,60940-34-3,60940343,"2-Phenyl-1,2-benzisoselenazol-3(2H)-one","2Phenyl1,2benzisoselenazol3(2H)one",Ebselenum,"2-phenyl-1,2-benzoselenazol-3-one","2phenyl1,2benzoselenazol3one",Ebselene,Ebsele
no,"2-phenylbenzo(d)(1,2)selenazol-3(2H)-one","2phenylbenzo(d)(1,2)selenazol3(2H)one",SPI-1005,SPI1005,"Ebselene (French)","Ebselenum (Latin)","Ebselen (INN)",T0825,SAM001247071,Prestw-740,Ebselen,CPD
000058445}

> <pdid>
PD002767

> <targets>
{Calcium Channel,HIV,Phosphatase,Virus Protease}

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

> <pubchem_cids>
{3194}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 25  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
    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 S   0  0
   -1.3164   -2.2191    0.0000 O   0  0
    1.3163   -2.2193    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 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    4.0312    5.2379    0.0000 S   0  0
    5.4984    5.5498    0.0000 C   0  0
    6.1085    6.9201    0.0000 C   0  0
    6.2484    4.2507    0.0000 C   0  0
    5.2447    3.1360    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  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
 12 14  2  0
  3 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
 20 22  2  0
 22 23  1  0
 23 18  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14709

> <plate>
PLATE 005

> <well>
F3

> <supplier_cmpd_name>
Meloxicam

> <ctcr_id>
6694

> <supplier_cmpd_id>
.

> <smiles>
CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(C)cn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{meloxicam,71125-38-7,71125387,Mobic,Metacam,Movalis,Mobicox,"Meloxicam (Mobic)",Mobec,Movatec,Parocin,"Meloxicamum (Latin)","UH-AC 62XX","UHAC 62XX",Meloxicamum,UNII-VG2QF83CGL,UNIIVG2QF83CGL,UHAC-62
XX,UHAC62XX,C14H13N3O4S2,VG2QF83CGL,CHEMBL599,MLS000028587,CHEBI:6741,MFCD00868752,NCGC0,T0826,SAM002589991,Prestw-369,Meloxicam,CPD000718800}

> <pdid>
PD001257

> <targets>
{Apoptosis,Autophagy,COX}

> <classes>
{Apoptosis,Autophagy,Immunology/Inflammation}

> <pubchem_cids>
{54677470}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 20  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
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -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
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  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  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14710

> <plate>
PLATE 005

> <well>
F4

> <supplier_cmpd_name>
Ketoprofen

> <ctcr_id>
5066

> <supplier_cmpd_id>
.

> <smiles>
CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2

> <pd_targets>
{AMPC,PMP22,KDM4E,HPGD,PTGS2,SMN1,CYP3A4,PTGS1,LMNA,ALDH1A1,HSD17B10,MAPK1,MAPT,SLC22A7,SLC22A6,SLC5A8,CXCR1,CXCL8,CXCR2,THPO,HIF1A,RECQL,RORC,ALD}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Other nuclear protein","Other cytosolic protein",Transporter,"Membrane receptor","Secreted protein","Transcription factor",Hydrolase,Eraser,Oxido
reductase,Reader,"Cytochrome P450",Kinase,"Electrochemical transporter","Family A G protein-coupled receptor","Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","
Protein Kinase","SLC superfamily of solute carriers","Peptide receptor (family A GPCR)","Jumonji domain-containing","Tudor domain","Cytochrome P450 family 3A","CMGC protein kinase group","SLC22 family
 of organic cation and anion transporters","Chemokine receptor","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CXC chemokine receptor","CMGC protein kinase ERK1","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>
{Enzymes,Transporters,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","G protein-coupled receptors","1.14.11
.- Histone demethylases","Prostaglandin synthases",Cyclooxygenase,"CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC22 family of organic cation and anion transporters","SLC5 family of 
sodium-dependent glucose transporters","Chemokine receptors","Mitogen-activated protein kinases (MAP kinases)","Organic anion transporters (OATs)","Sodium iodide symporter","sodium-dependent multivita
min transporter and sodium-coupled monocarboxylate transporters","ERK subfamily","Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Metabolism of RNA","Cell Cycle","Immune System","Neuronal System","Transport of small molecules","Signal Transduction",Hemostasis,"Cellular responses to external s
timuli","Nervous system development","Metabolism of lipids","Metabolism of non-coding RNA",Mitotic,"Biological oxidations","Metabolism of amino acids and derivatives","Innate Immune System","Transmiss
ion across Chemical Synapses","SLC-mediated transmembrane transport","Metabolism of vitamins and cofactors","Signaling by GPCR","Platelet activation","signaling and aggregation","Cellular responses to
 stress","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","snRNP Assembly","Fatty acid metabolism","M Phase","Phase I - Func
tionalization of compounds","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Transport of bile salts and organic 
acids","metal ions and amine compounds","Metabolism of water-soluble vitamins and cofactors","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Cellular response to hypoxia","Biosynthesis 
of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Mitotic Metaphase and Anaphase","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA rec
eptors and postsynaptic events","Organic cation/anion/zwitterion transport","Nicotinate metabolism","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible 
Factor Alpha","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","MyD88 cascade i
nitiated on plasma membrane","Post NMDA receptor activation events","Organic anion transport","Nicotinamide salvaging","Peptide ligand-binding receptors","Biosynthesis of maresin-like SPMs","Nuclear E
nvelope (NE) Reassembly","MAP kinase activation","Activation of AMPK downstream of NMDARs","Chemokine receptors bind chemokines","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclea
r events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulat
ion by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{PTGS1,PTGS2,SLC5A8}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{ketoprofen,22071-15-4,22071154,"2-(3-Benzoylphenyl)propanoic acid","2(3Benzoylphenyl)propanoic acid","2-(3-Benzoylphenyl)propionic acid","2(3Benzoylphenyl)propionic acid",Orudis,"m-Benzoylhydratropic
 acid","mBenzoylhydratropic acid",Ketoprofene,Profenid,Oruvail,Actron,"3-Benzoylhydratropic acid","3Benzoylhydratropic acid",Alrheumun,Capisten,Epatec,Aneol,"Orudis (TN)",Ket,T0839,T0839L,SAM002264620
,1501215,Prestw-219,Ketoprofen,(S)-(+)-Ketoprofen,CPD000040181,KETOPROFEN}

> <pdid>
PD001443

> <targets>
{Apoptosis,COX}

> <classes>
{antiinflammatory,Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{3825}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14711

> <plate>
PLATE 005

> <well>
F5

> <supplier_cmpd_name>
Bezafibrate

> <ctcr_id>
1267

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
   -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 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  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_L2600_Neuronal signaling compound library

> <id>
14712

> <plate>
PLATE 005

> <well>
F6

> <supplier_cmpd_name>
Sulfamethoxypyridazine

> <ctcr_id>
3486

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc(N[S](=O)(=O)c2ccc(N)cc2)nn1

> <pd_targets>
{AMPC,LMNA,SMN1,FOLP}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Hydrolase,Reader,Transferase,"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>
{"bacterial antifolate"}

> <synonyms>
{sulfamethoxypyridazine,80-35-3,80353,Sulphamethoxypyridazine,Midicel,Sulfapyridazine,Sulfalex,Sulfametoxipiridazine,Spofadazine,Sulfdurazin,Longin,3-Sulfa-6-methoxypyridazine,3Sulfa6methoxypyridazine
,Depovernil,Lederkyn,Lisulfen,Petrisul,Piridolo,Quinoseptyl,Reta,T0844,1501156,Prestw-724,Sulfamethoxypyridazine,SULFAMETHOXYPYRIDAZINE}

> <pdid>
PD001487

> <targets>
{Antibiotic,Bacterial,PD-1/PD-L1}

> <classes>
{antibacterial,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{5330}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14713

> <plate>
PLATE 005

> <well>
F7

> <supplier_cmpd_name>
Pyrimethamine

> <ctcr_id>
258

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 26  0  0  1  0            999 V2000
   -2.1929   -3.7413    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -0.2818   -5.5010    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
    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
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  6
 17 19  1  0
 19  8  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  7  1  0
 22 23  1  6
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14714

> <plate>
PLATE 005

> <well>
F8

> <supplier_cmpd_name>
Pregnenolone

> <ctcr_id>
6794

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <pd_targets>
{LMNA,SERPINA6,SHBG,AMPC,G6PD}

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

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Gene expression (Transcription)",Mitotic,"Metabolism of lipids","RNA Polymerase II Transcription","M Phase","Metabolism of steroids","Generic Transcription Pathway","Mitotic 
Metaphase and Anaphase","Metabolism of steroid hormones","Transcriptional Regulation by TP53","Mitotic Anaphase","Glucocorticoid biosynthesis","TP53 Regulates Metabolic Genes","Nuclear Envelope (NE) R
eassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SULT2B1}

> <broad_moa>
{"glutamate receptor modulator"}

> <synonyms>
{RESTW54,"RESTW 54",pregnenolone,145-13-1,145131,"145 13 1",3beta-Hydroxypregn-5-en-20-one,3betaHydroxypregn5en20one,"3beta Hydroxypregn 5 en 20 one",Arthenolone,Pregnetan,Pregneton,Pregnolon,Prenolon
,Regnosone,Skinostelon,5-Pregnen-3beta-ol-20-,5Pregnen3betaol20,S1914,Prestw-546,Pregnenolone}

> <pdid>
PD001701

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{8955}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 21  0  0  0  0            999 V2000
    6.5531    0.1409    0.0000 Na  0  3
   -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 C   0  0
    1.2990   -0.7500    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 N   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6071    5.9984    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
    2.5524   -4.4208    0.0000 S   0  0
    1.8032   -5.7203    0.0000 O   0  0
    4.0524   -4.4203    0.0000 O   0  0
    3.3030   -5.7195    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17  3  1  0
 17  6  1  0
  4 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
M  CHG  2   1   1  21  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14715

> <plate>
PLATE 005

> <well>
F9

> <supplier_cmpd_name>
Carbazochrome sodium sulfonate

> <ctcr_id>
2137

> <supplier_cmpd_id>
.

> <smiles>
[Na+].CN1C(CC2=CC(=NNC(=O)N)C(=O)C=C12)S(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T0852,S3000,"Carbazochrome sodium sulfonate","Carbazochrome sodium sulfonate (AC-17)"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{53395145}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 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
   -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_L2600_Neuronal signaling compound library

> <id>
14716

> <plate>
PLATE 005

> <well>
F10

> <supplier_cmpd_name>
Flufenamic acid

> <ctcr_id>
2871

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

> <pd_targets>
{AKR1B10,PTGS2,PTGS1,TRPM4,LMNA,HIF1A,KMT2A,MEN1,AKR1C3,AKR1C2,AKR1C1,AKR1B1,RORC,FTL,HPGD,MPO,AR,TTR,TSHR,CYP1A2,MAPT,FABP2,CYP2C9,ALD,TRPM2,KCNT2,NAPRT,TRPA1,KCNK2,TEAD4,TRPC6,PKD2L1,GJA3,GJC2,GJA8,
GJA9,GJA10,PANX1,PANX2,PANX3,ANO1,GJE1,GJB7,GJB2,GJB6,GJC3,TRPC5,GJB4,GJB3,GJB5,GJD3,GJB1,GJD2,GJA4,GJA5,GJD4,GJA1,GJC1,TRPM5,PPARA,PPARG}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Other nuclear protein","Transcription factor","Epigenetic regulator","Unclassified protein","Secreted protein","Membrane receptor","Other cytosolic protein","Auxiliary transport
 protein",Oxidoreductase,"Voltage-gated ion channel",Reader,"Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450","Fatty acid binding protein family",Ligase,"Other ion channel","T
ransient receptor potential channel",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome
 P450 family 2","Potassium channels","Chloride channel","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C","Glycohormone receptor","Cytochrome P450 family 1A
","Cytochrome P450 family 2C","Two-pore domain potassium channel","Calcium-activated chloride channel","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F memb
er 3","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 1A1","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 
group C member 3"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Other protein targets","Eicosanoid turnover","Voltage-gated ion channels","1.-.-.- Oxidoreductases","Nuclear hormone receptors",Transthyretin,"G protein-coupled rece
ptors","Cytochrome P450","Fatty acid-binding proteins","Other ion channels",Cyclooxygenase,"Transient Receptor Potential channels","Prostaglandin synthases","1F. Retinoic acid-related orphans","Steroi
d hormone receptors","Glycoprotein hormone receptors","CYP1 family","CYP2 family: drug metabolising subset","Potassium channels","Connexins and Pannexins","Chloride channels","1C. Peroxisome prolifera
tor-activated receptors","3C. 3-Ketosteroid receptors","Calcium- and sodium-activated potassium channels","Two P domain potassium channels","Calcium activated chloride channel"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Vesicle-mediated transport","Immune System","Signal Transduction",Di
sease,"Neuronal System","Developmental Biology","Metabolism of vitamins and cofactors","Metabolism of lipids","Ion channel transport",Mitotic,"Cellular responses to stress","RNA Polymerase II Transcri
ption","Membrane Trafficking","Innate Immune System","Signaling by GPCR","Infectious disease","Biological oxidations","Transmission across Chemical Synapses","Potassium Channels","Nervous system devel
opment","Transmission across Electrical Synapses","Metabolism of fat-soluble vitamins","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Stimuli-sensing channels","M
 Phase","Cellular response to hypoxia","Metabolism of steroids","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","ROS and RNS production in phagocytes","GPCR downstream signalling
","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Triglyceride metabolism","Metabolism of water-soluble vitamins an
d cofactors","Tandem pore domain potassium channels","Axon guidance","Gap junction trafficking and regulation","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling path
ways","Electric Transmission Across Gap Junctions","Retinoid metabolism and transport","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","TRP channels","Mitotic Metaphase and Anaphase",
"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Bile acid and bile salt metabolism","Metabolism of steroid hormones","Transcriptional regulation by RUNX3","Golgi Associated
 Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Events associated with phagocytolytic activity of PMN cells","Transcriptional regulation by RUNX2","G alpha (i) signalling events","Leishmania 
parasite growth and survival","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Triglyceride catabolism","Nicotinate metabolism","TWIK related pota
ssium channel (TREK)","Netrin-1 signaling","Gap junction trafficking",Inflammasomes,"Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Biosynthesis of DPA
n-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","Synthesis of bile acids and bile salts","Pregnenolone biosynthesis","RUNX3 Regulates Immune Response and Cell Mig
ration","Biosynthesis of D-series resolvins","RUNX2 regulates bone development","Visual phototransduction","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Post NMDA r
eceptor activation events","Nicotinamide salvaging","RUNX3 regulates YAP1-mediated transcription","Role of second messengers in netrin-1 signaling","Gap junction assembly","The NLRP3 inflammasome","Ac
tivation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","RUNX2 regul
ates osteoblast differentiation","The canonical retinoid cycle in rods (twilight vision)","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkyla
ted by CYP1A2","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Oligomerization of connexins into connexons","Transport of connexons to the plasma membrane","Initiation of Nuclear Envelop
e (NE) Reformation","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane"}

> <broad_targets>
{AKR1C3,ANO1,AR,GJA1,GJA10,GJA3,GJA4,GJA5,GJA8,GJA9,GJB1,GJB2,GJB3,GJB4,GJB5,GJB6,GJB7,GJC1,GJC2,GJC3,GJD2,GJD3,GJD4,GJE1,PANX1,PANX2,PANX3,PKD2L1,PTGS1,PTGS2,TRPC5,TRPM2,TRPM5}

> <broad_moa>
{"chloride channel blocker"}

> <synonyms>
{"flufenamic acid",530-78-9,530789,Arlef,"Fluphenamic acid",Nichisedan,Achless,"N-(3-Trifluoromethylphenyl)anthranilic acid","N(3Trifluoromethylphenyl)anthranilic acid",Flufacid,Fullsafe,Lanceat,Paraf
lu,Plostene,Tecramine,Parlef,Parlif,Surika,Flufenaminsaeure,T0858,1501015,Prestw-203,"Flufenamic acid","FLUFENAMIC ACID"}

> <pdid>
PD001503

> <targets>
{AMPK,Calcium Channel,Chloride Channel,COX,Parasite,Potassium Channel}

> <classes>
{analgesic,antiinflammatory,Anti-infection,Epigenetics,Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{3371}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 18  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
    1.2990    0.7500    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
   -5.1979    1.4986    0.0000 C   0  0  2  0  0  0
   -6.4957    0.7465    0.0000 C   0  0
   -5.2009    2.9995    0.0000 C   0  0
   -3.9031    3.7516    0.0000 O   0  0
   -6.5009    3.7477    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  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  3  1  0
  8 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14717

> <plate>
PLATE 005

> <well>
F11

> <supplier_cmpd_name>
(R)-Naproxen

> <ctcr_id>
4878

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O

> <pd_targets>
{MAPT,LMNA,TSHR,LEF,PTGS2,PTGS1,PTGDS,AKR1C2,CYP1A2,ALOX5,AKR1C3,LIPE,SLC22A6,AMPC,RAB7A,CDC42,RAB2A,RAC1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other nuclear protein","Membrane receptor",Enzyme,Transporter,"Family A G protein-coupled receptor",Protease,Oxidoreductase,Isomerase,"Cytochrome P450",Hydrolase,"Electroch
emical transporter","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 1","SLC superfamily of solute carriers","Glycohormone receptor","Metallo protease MAE clan","Cytochrom
e P450 family 1A","SLC22 family of organic cation and anion transporters","Metallo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450",Hydrolases,"SLC superfamily of solute carriers","Glycoprotein hormone receptors",Cyclooxygenase,"P
rostaglandin synthases","CYP1 family",Lipoxygenases,"SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle",Disease,Metabolism,"Transport of small molecules","Transmission across Chemical Synapses",Mitotic,"Infectious disease","Metabolism of lipids","Biological oxidations","S
LC-mediated transmembrane transport","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Leishmania infection","Uptake and actions of bacterial toxins","Biosynthesis of specia
lized proresolving mediators (SPMs)","Fatty acid metabolism","Metabolism of steroids","Phase I - Functionalization of compounds","Triglyceride metabolism","Transport of bile salts and organic acids","
metal ions and amine compounds","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Uptake and function of anthrax toxins
","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","Triglyceride catabolism","Organic cation/anion/z
witterion transport","Post NMDA receptor activation events","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostagl
andins (PG) and Thromboxanes (TX)","Synthesis of bile acids and bile salts",Xenobiotics,"Organic anion transport","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B 
mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of 
DPAn-3-derived 13-series resolvins","Initiation of Nuclear Envelope (NE) Reformation","Developmental Biology","Nervous system development","Infection with Mycobacterium tuberculosis","Axon guidance","
Response of Mtb to phagocytosis","Parasite infection","Mitotic Prophase","Semaphorin interactions","Suppression of phagosomal maturation","Leishmania phagocytosis","Golgi Cisternae Pericentriolar Stac
k Reorganization","Sema4D in semaphorin signaling","Prevention of phagosomal-lysosomal fusion","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{NAPROXEN,22204-53-1,22204531,(S)-Naproxen,(S)Naproxen,(+)-Naproxen,(+)Naproxen,Naprosyn,Equiproxen,Naproxene,Aleve,(S)-(+)-Naproxen,(S)(+)Naproxen,"(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid","(S
)(+)2(6Methoxy2naphthyl)propionic acid",Laraflex,"(S)-2-(6-methoxynaphthalen-2-yl)propanoic acid","(S)2(6methoxynaphthalen2yl)propanoic acid",d-Naproxen,dNaproxen,Naproxenum,Calosen,Naprosy,T1582,T085
5,1500425,Naproxen,(R)-Naproxen,NAPROXEN(+)}

> <pdid>
PD001844

> <targets>
{}

> <classes>
{analgesic,antiinflammatory,antipyretic}

> <pubchem_cids>
{156391}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 25  0  0  0  0            999 V2000
   12.7875   -3.3818    0.0000 H   0  3
   10.2875   -3.3818    0.0000 Cl  0  5
    2.5909   -6.0056    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0076    0.0000 C   0  0
    5.1958   -1.5068    0.0000 C   0  0
    6.4962   -0.7574    0.0000 N   0  0
    6.5004    0.7426    0.0000 C   0  0
    7.8016    1.4889    0.0000 C   0  0
    9.0985    0.7352    0.0000 C   0  0
    9.0942   -0.7648    0.0000 C   0  0
    7.7931   -1.5111    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1863   -7.5109    0.0000 C   0  0
    6.4838   -8.2636    0.0000 C   0  0
    7.7844   -7.5162    0.0000 C   0  0
    7.7875   -6.0162    0.0000 C   0  0
    6.4900   -5.2636    0.0000 C   0  0
    2.5927   -4.5054    0.0000 C   0  0
    1.2925   -5.2533    0.0000 C   0  0
   -0.0054   -4.5013    0.0000 C   0  0
   -0.0030   -3.0013    0.0000 C   0  0
    1.2972   -2.2533    0.0000 C   0  0
    2.5951   -3.0054    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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
  4 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
  4 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_L2600_Neuronal signaling compound library

> <id>
14718

> <plate>
PLATE 005

> <well>
G2

> <supplier_cmpd_name>
Diphenidol hydrochloride

> <ctcr_id>
1070

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3

> <pd_targets>
{LMNA,MAPK1,ADRA1B,SCN1A,SCN2A,SCN3A,CYP2D6,KDM4E,CHRM4,CHRM5,CHRM1,HTR2A,SIGMAR1,DRD3,DRD2,CHRM2,CHRM3}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Ion channel","Epigenetic regulator",Kinase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450",Eraser,"Protein Kina
se","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","Cytochrome P450 family 2","Lysine demethylase","CMGC protein kinase group","Monoamine receptor","Cytochrome P450 family 2D
","Jumonji domain-containing","CMGC protein kinase MAPK family","Adrenergic receptor","Cytochrome P450 2D6","Acetylcholine receptor","Serotonin receptor","Dopamine receptor","CMGC protein kinase ERK1"
}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Sigma receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK 
families",Adrenoceptors,"CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Dopamine receptors","Mitogen-ac
tivated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Signal Transduction",Metabolism,Disease,Mitotic,"Innate Immune System","Signaling by GPCR","Biological oxidations","Infectious disease","M Phase","Toll-like Receptor Cas
cades","GPCR ligand binding","Phase I - Functionalization of compounds","SARS-CoV Infections","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptor
s)","Cytochrome P450 - arranged by substrate type","Potential therapeutics for SARS","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors",Xenobiotics,"Nucle
ar Envelope (NE) Reassembly","MAP kinase activation",Adrenoceptors,"CYP2E1 reactions","Muscarinic acetylcholine receptors","Serotonin receptors","Dopamine receptors","Initiation of Nuclear Envelope (N
E) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

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

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{SCHEMBL15531902,AKOS026749965,3254-89-5,3254895,"Diphenidol hydrochloride","difenidol hydrochloride","1,1-Diphenyl-4-(piperidin-1-yl)butan-1-ol hydrochloride","1,1Diphenyl4(piperidin1yl)butan1ol hydr
ochloride","Diphenidol HCl",Celmidol,Satanolon,Verterge,Ansmin,Cephadol,Cerrosa,Maniol,Y,Prestw-252}

> <pdid>
PD009949

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{44448670,90013385,66266}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 16  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 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
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4983    0.7413    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  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  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16  6  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14719

> <plate>
PLATE 005

> <well>
G3

> <supplier_cmpd_name>
Bufexamac

> <ctcr_id>
6276

> <supplier_cmpd_id>
.

> <smiles>
CCCCOc1ccc(CC(=O)NO)cc1

> <pd_targets>
{HIF1A,KDM4E,FTL,HDAC6,CYP1A2,CYP2D6,HDAC10,ALOX5,PTGS1,PTGS2}

> <pathway_gtopdb>
{"Transcription factor","Epigenetic regulator",Enzyme,"Unclassified protein",Eraser,Protease,"Cytochrome P450",Oxidoreductase,"Lysine demethylase","Metallo protease","Histone deacetylase","Cytochrome 
P450 family 1","Cytochrome P450 family 2","Jumonji domain-containing","Metallo protease MAE clan","HDAC class IIb","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Metallo protease M1 family",
"Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Cytochrome P450","Eicosanoid turnover","1.14.11.- Histone demethylases","3.5.1.- Histone deacetylases (HDACs)","CYP1 family","CYP2 family: drug metabolising sub
set",Lipoxygenases,Cyclooxygenase}

> <pathway_reactome>
{"Cellular responses to external stimuli","Vesicle-mediated transport","Gene expression (Transcription)",Metabolism,Disease,"Cellular responses to stress","Membrane Trafficking","RNA Polymerase II Tra
nscription","Biological oxidations","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Cellular response to hypoxia","trans-Golgi Network Vesicl
e Budding","Generic Transcription Pathway","Phase I - Functionalization of compounds","Signaling by NOTCH1 in Cancer","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism
","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX2","Cytochrome P450 - arranged by substrate type",
"Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","RUNX2 regulates bone development",Xenobiotics,"Constitutive Signaling by NOTCH1
 HD+PEST Domain Mutants","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","RUNX2 regulates osteoblast differentiation","Aromatic amines can be N-hydroxylated or N
-dealkylated by CYP1A2","CYP2E1 reactions","Biosynthesis of DPAn-3-derived 13-series resolvins"}

> <broad_targets>
{HDAC10,HDAC6}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{bufexamac,2438-72-4,2438724,"Bufexamic acid",2-(4-Butoxyphenyl)-N-hydroxyacetamide,2(4Butoxyphenyl)Nhydroxyacetamide,Parfenac,Droxaryl,Feximac,Malipuran,Mofenar,Norfemac,Parfenal,4-Butoxy-N-hydroxybe
nzeneacetamide,4ButoxyNhydroxybenzeneacetamide,Bufexamaco,Bufexamacum,Flogicid,"p-Butoxyphenylacetohydroxamic acid","pButoxyphenylacetohydroxamic acid",Para,T0867,1502003,Prestw-243,Bufexamac,BUFEXAMA
C}

> <pdid>
PD001440

> <targets>
{}

> <classes>
{analgesic,antiinflammatory,antipyretic}

> <pubchem_cids>
{2466}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 20  0  0  1  0            999 V2000
   10.3056    0.0059    0.0000 Cl  0  0
    1.2844    3.7485    0.0000 C   0  0
    2.5857    3.0025    0.0000 N   0  0
    2.5914    1.5017    0.0000 C   0  0
    3.8934    0.7553    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4978    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 C   0  0
    5.2003   -1.4933    0.0000 C   0  0
    5.2076   -2.9933    0.0000 C   0  0
    6.5102   -3.7370    0.0000 C   0  0
    7.8056   -2.9808    0.0000 C   0  0
    7.7984   -1.4808    0.0000 C   0  0
    6.4958   -0.7371    0.0000 C   0  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  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
  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_L2600_Neuronal signaling compound library

> <id>
14720

> <plate>
PLATE 005

> <well>
G4

> <supplier_cmpd_name>
Atomoxetine hydrochloride

> <ctcr_id>
11080

> <supplier_cmpd_id>
.

> <smiles>
Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1

> <pd_targets>
{SLC6A4,SLC6A2,SLC6A3,CYP2D6,CYP1A2,TSHR,LEF,CYP3A4,NET,KCNH2,KLF10,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,KCNJ3,OPRK1,BLM,PMP22,LMNA}

> <pathway_gtopdb>
{Transporter,Enzyme,"Membrane receptor","Ion channel","Unclassified protein","Electrochemical transporter","Cytochrome P450","Family A G protein-coupled receptor",Protease,"Voltage-gated ion channel",
"Ligand-gated ion channel","SLC superfamily of solute carriers","Cytochrome P450 family 2","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","
Potassium channels","Ionotropic glutamate receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","Metallo protease MAE cl
an","Cytochrome P450 family 3A","Voltage-gated potassium channel","NMDA receptor","Inwardly rectifying potassium channel","Short peptide receptor (family A GPCR)","Cytochrome P450 2D6","Cytochrome P45
0 1A1","Metallo protease M34 family","Cytochrome P450 3A4","Opioid receptor","Other nuclear protein"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"Ion channels","SLC superfamily of solute carriers","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","SLC6 neurotransmitter transporter fami
ly","CYP2 family: drug metabolising subset","CYP1 family","Glycoprotein hormone receptors","CYP3 family","Potassium channels","Opioid receptors","Monoamine transporter subfamily","Voltage-gated potass
ium channels","Inwardly rectifying potassium channels"}

> <pathway_reactome>
{"Neuronal System",Disease,Metabolism,"Muscle contraction","Gene expression (Transcription)","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Biological oxidations","
Infectious disease","Metabolism of lipids","Cardiac conduction","RNA Polymerase II Transcription","Neurotransmitter clearance","SLC transporter disorders","Phase I - Functionalization of compounds","L
eishmania infection","Uptake and actions of bacterial toxins","Biosynthesis of specialized proresolving mediators (SPMs)","Phase 3 - rapid repolarisation","Neurotransmitter receptors and postsynaptic 
signal transmission","Generic Transcription Pathway","Serotonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia
 infantile (PKDYS)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Uptake and function of anthrax toxins","Biosynthesis of DHA-derived SPMs","GABA receptor a
ctivation","Transcriptional Regulation by MECP2",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","GABA B receptor activation","MECP2 regulat
es neuronal receptors and channels","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of mar
esin-like SPMs","Activation of GABAB receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","DNA Repair","Developmental Biology","Cell Cycle","DNA Double-Strand Break Repair"
,"Nervous system development",Mitotic,"Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","HDR through Homologous Recombination (HRR) or Single Strand
 Annealing (SSA)","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Pres
ynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"norepinephrine transporter inhibitor"}

> <synonyms>
{"Atomoxetine hydrochloride","Atomoxetine HCL",82248-59-7,82248597,Strattera,"TOMOXETINE HYDROCHLORIDE","(R)-Tomoxetine hydrochloride","(R)Tomoxetine hydrochloride","(R)-N-Methyl-3-phenyl-3-(o-tolylox
y)propan-1-amine hydrochloride","(R)NMethyl3phenyl3(otolyloxy)propan1amine hydrochloride","(R)-(-)-Tomoxetine hydrochloride","(R)()Tomoxetine hydrochloride",T0869}

> <pdid>
PD010121

> <targets>
{5-HT,"DA transporter","Norepinephrine (NE) transporter"}

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

> <pubchem_cids>
{54840}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 21  0  0  1  0            999 V2000
   15.3982   -1.1283    0.0000 O   0  0
    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  2  0  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
   10.2982    0.7467    0.0000 O   0  0
   10.2982   -0.7533    0.0000 C   0  0  2  0  0  0
    8.9982   -1.5033    0.0000 C   0  0  1  0  0  0
    8.9982   -3.0033    0.0000 O   0  0
    7.6982   -0.7533    0.0000 C   0  0
    7.6982    0.7467    0.0000 O   0  0
    6.3990   -1.5029    0.0000 O   0  0
   11.5982   -1.5033    0.0000 C   0  0
   11.5982   -3.0033    0.0000 O   0  0
   12.8975   -0.7537    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  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
 15 14  1  1
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  2  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14721

> <plate>
PLATE 005

> <well>
G5

> <supplier_cmpd_name>
Noradrenaline bitartrate

> <ctcr_id>
7431

> <supplier_cmpd_id>
.

> <smiles>
O.NC[C@H](O)c1ccc(O)c(O)c1.O[C@H]([C@@H](O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{108341-18-0,108341180,UNII-IFY5PE3ZRW,UNIIIFY5PE3ZRW,"L-Noradrenaline bitartrate monohydrate","LNoradrenaline bitartrate monohydrate",IFY5PE3ZRW,"Norepinephrine bitartrate (USAN:USP)","Norepinephrine
 (bitartrate monohydrate)","Norepinephrine bitartrate hydrate","Norepinephrine bitartrate monohydrate",T0871,T1064,S2615,"Noradrenaline bitartrate","Noradrenaline bitartrate monohydrate"}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3047796}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14722

> <plate>
PLATE 005

> <well>
G6

> <supplier_cmpd_name>
Ranitidine Hydrochloride

> <ctcr_id>
6057

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14723

> <plate>
PLATE 005

> <well>
G7

> <supplier_cmpd_name>
Cladribine

> <ctcr_id>
1588

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 25  0  0  0  0            999 V2000
    4.9852    2.6764    0.0000 Cl  0  0
    3.8856    1.6562    0.0000 C   0  0
    4.2194    0.1938    0.0000 C   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 C   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
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 N   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4012   -2.9095    0.0000 C   0  0
    0.4925   -4.1079    0.0000 C   0  0
    1.0734   -5.4909    0.0000 C   0  0
    2.5615   -5.6793    0.0000 N   0  0
    3.4687   -4.4848    0.0000 C   0  0
    2.8879   -3.1018    0.0000 C   0  0
    2.4522    2.0983    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  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  5  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  6 22  2  0
 22  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14724

> <plate>
PLATE 005

> <well>
G8

> <supplier_cmpd_name>
Desloratadine

> <ctcr_id>
6488

> <supplier_cmpd_id>
.

> <smiles>
Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1

> <pd_targets>
{KMT2A,MEN1,GLRA1,GLRA2,GLRA3,GLRB,HRH1,HRH4,ADRA1B,LMNA,AMPC,TGR,SLC6A2,CHRM2,HTR2A,HRH2,CHRM4,CHRM5,SLC6A4,ABCB1,DRD3,CHRM3,HTR2C,ADRA2B,HTR2B,SLC6A3,CHRM1,HTR6}

> <pathway_gtopdb>
{"Epigenetic regulator","Ion channel","Membrane receptor","Other nuclear protein",Enzyme,Transporter,Reader,"Ligand-gated ion channel","Family A G protein-coupled receptor",Hydrolase,"Electrochemical 
transporter","Primary active transporter",Bromodomain,"Glycine receptor","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","ATP-binding cassette","Monoamine receptor","SLC
06 neurotransmitter transporter family","ABCB subfamily","Histamine receptor","Adrenergic receptor","Acetylcholine receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Histamine receptors",Adrenoceptors,"SLC6 neurotransmitter transpor
ter family","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","ABCB subfamily","Dopamine receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle",Disease,"Neuronal System",Metabolism,"Signaling by GPCR",Mitotic,"Disorders of transmembrane transporters","Infectious disease","Transmission across Chemical Synaps
es","Abacavir transport and metabolism","GPCR ligand binding","M Phase","SLC transporter disorders","Leishmania infection","Neurotransmitter clearance","Abacavir transmembrane transport","Class A/1 (R
hodopsin-like receptors)","Mitotic Metaphase and Anaphase","Defective SLC6A2 causes orthostatic intolerance (OI)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft
","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Amine ligand-binding receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Histamine 
receptors",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","I
nitiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{Desloratadine,100643-71-8,100643718,Clarinex,Descarboethoxyloratadine,Desloratidine,Neoclarityn,Sch-34117,Sch34117,Aerius,Azomyr,Denosin,"Sch 34117",Descarboethoxyoratidine,UNII-FVF865388R,UNIIFVF865
388R,MFCD00871949,CHEMBL1172,"Loratadine related compound a",C19H19ClN2,MLS000559042,S4012,SAM001246545,1505393,Prestw-1390,CPD000149358,DESLORATIDINE}

> <pdid>
PD000515

> <targets>
{"Histamine Receptor"}

> <classes>
{H1-antihistamine,"Neuronal Signaling"}

> <pubchem_cids>
{124087}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 38  0  0  0  0            999 V2000
  -12.2597  -11.5113    0.0000 F   0  0
  -11.1748  -10.4754    0.0000 C   0  0
  -11.5295   -9.0179    0.0000 C   0  0
  -10.4446   -7.9820    0.0000 C   0  0
   -9.0050   -8.4035    0.0000 C   0  0
   -8.6504   -9.8611    0.0000 C   0  0
   -9.7353  -10.8970    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 C   0  0
   -6.4777   -7.7931    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   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 C   0  0
    2.5532   -4.4223    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
   -8.2698   -5.9105    0.0000 C   0  0
   -7.1846   -4.8749    0.0000 C   0  0
   -7.5387   -3.4173    0.0000 C   0  0
   -8.9781   -2.9952    0.0000 C   0  0
   -9.3323   -1.5376    0.0000 F   0  0
  -10.0634   -4.0307    0.0000 C   0  0
   -9.7092   -5.4883    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  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
 15 18  1  0
 18 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 18  1  0
 27 22  1  0
  8 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14725

> <plate>
PLATE 005

> <well>
G9

> <supplier_cmpd_name>
Pimozide

> <ctcr_id>
5225

> <supplier_cmpd_id>
.

> <smiles>
Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5

> <pd_targets>
{PMP22,LMNA,HTT,MAPT,CYP2C19,HIF1A,IMPA1,APEX1,THPO,CYP2D6,CYP1A2,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,DRD2,DRD3,CACNA1C,HRH4,HTR2A,ADRA1A,HTR6,HTR7,KCNH2,OPRM1,OPRK1,DRD1,DRD
4,DRD5,NFKB1,CACNA1H,CYP3A4,FTL,RORC,ALDH1A1,MAPK1,CHRM1,TP53,HTR1A,HTR1D,CHRM3,OPRD1,WDR48,FFP,KMT2A,MEN1,BLM,NPSR1,HTR2C,CACNA1G,CACNA1I,HRH1,ALOX15,LEF,SIGMAR1,KCNK2,ABCB1,KDM4E,AMPC,GMNN,USP1,ADRA
2A,ADRA2C,NFO,ADRA2B,KCNJ6,KCNA10,CACNA1D,CACNA1F,CACNA1S,HTR3A,CHRM2,ABCB1A,MTOR,SLC22A2,GLRA1,CALM1}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein","Other cytosolic protein",Enzyme,"Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator",Transporter,"Cytochrome P450",Hydrolase
,"Voltage-gated ion channel","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,Kinase,Transferase,Reader,Protease,"Primary active transporter",Eraser,"Ligand-gated ion channel","
Electrochemical transporter","Cytochrome P450 family 2","Cytochrome P450 family 1","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","Potassium c
hannels","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"Metallo protease","ATP-binding cassette","Lysine demethylase
","Cysteine protease","5HT3 receptor","SLC superfamily of solute carriers","Glycine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","
Voltage-gated potassium channel","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Metallo protease MAE c
lan","Two-pore domain potassium channel","ABCB subfamily","Jumonji domain-containing","Cysteine protease CA clan","Inwardly rectifying potassium channel","Atypical protein kinase group","SLC22 family 
of organic cation and anion transporters","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 1A1","Dopamine receptor","Histamine receptor","Serotonin receptor","Adrenergic receptor","Opioid
 receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Acetylcholine receptor","Neuropeptide receptor","Metallo protease M34 family
","Cysteine protease C19 family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Transporters,"Cytochrome P450","Inositol phosphate turnover","G protein-coupled receptors","Voltage-gated ion channels","Nuclear hormone recep
tors","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Sigma receptors","ATP-binding cassette transporter family","Chromatin modifying enzymes","Peptidases and proteinases","Ligand-gated ion channels","S
LC superfamily of solute carriers","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP1 family","Dopamine receptors","Voltage-gated calcium channels","Histamine receptors","5-Hydro
xytryptamine receptors",Adrenoceptors,"Potassium channels","Opioid receptors","CYP3 family","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors
 (muscarinic)","Neuropeptide S receptor",Lipoxygenases,"ABCB subfamily","1.14.11.- Histone demethylases","CA: Cysteine (C) Peptidases","5-HT<sub>3</sub> receptors","Voltage-gated sodium channels",Atyp
ical,"SLC22 family of organic cation and anion transporters","Glycine receptors","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","Two P domain potassium channels",
"C19: Ubiquitin-specific protease","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Organic cation transporters (OCT)","ERK subfamily","FRAP su
bfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Gene expression (Transcription)","Neuronal System",Metabolism,"Cellular responses to external stimuli","DNA Repair",Hemostasis,"Signal Transduction",Disease,"Mus
cle contraction","Immune System","Vesicle-mediated transport","Transport of small molecules","Nervous system development",Mitotic,"RNA Polymerase II Transcription","Transmission across Chemical Synaps
es","Biological oxidations","Cellular responses to stress","Inositol phosphate metabolism","Base Excision Repair","Platelet activation","signaling and aggregation","Signaling by GPCR","Infectious dise
ase","Cardiac conduction","Cytokine Signaling in Immune system","Metabolism of lipids","Membrane Trafficking","Innate Immune System","Cell Cycle Checkpoints","Diseases of signal transduction by growth
 factor receptors and second messengers","DNA Double-Strand Break Repair","Potassium Channels","Abacavir transport and metabolism","DNA Damage Bypass","SLC-mediated transmembrane transport","EGR2 and 
SOX10-mediated initiation of Schwann cell myelination","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compo
unds","Cellular response to hypoxia","Synthesis of IP2",IP,"and Ins in the cytosol","Resolution of Abasic Sites (AP sites)","Platelet Aggregation (Plug Formation)","GPCR ligand binding","Axon guidance
","Leishmania infection","Phase 3 - rapid repolarisation","GPCR downstream signalling","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesi
cle Budding","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Signaling by PDGFR in disease","Homology Directed Repair","Uptake and actions of bacterial toxins","SARS-CoV Infections","Tand
em pore domain potassium channels","Abacavir transmembrane transport","Mitotic G1 phase and G1/S transition","Recognition of DNA damage by PCNA-containing replication complex","Voltage gated Potassium
 channels","Transport of bile salts and organic acids","metal ions and amine compounds","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Activation of NMDA receptors and postsyn
aptic events","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Resolution of AP sites via the multiple-nucleotide patch replac
ement pathway","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Leishmania parasite growth and survival","G alpha (i) signalling events","Interleukin-1 family signaling"
,"Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage
 checkpoint","Signaling by cytosolic PDGFRA and PDGFRB fusion proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","Uptake and fun
ction of anthrax toxins","Potential therapeutics for SARS","TWIK related potassium channel (TREK)","G1/S Transition","L1CAM interactions","GABA receptor activation","Transcriptional Regulation by TP53
","Organic cation/anion/zwitterion transport","Mitotic Anaphase","Regulation of MECP2 expression and activity","Post NMDA receptor activation events",Xenobiotics,"PCNA-Dependent Long Patch Base Excisi
on Repair","Amine ligand-binding receptors","NCAM1 interactions","Anti-inflammatory response favouring Leishmania parasite infection","Opioid Signalling","MECP2 regulates neuronal receptors and channe
ls","Interleukin-1 signaling","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Pepti
de ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative complex","Interaction between L1 and Ankyrins","GABA B recept
or activation","Regulation of TP53 Activity","Organic cation transport","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Aromatic amines can be N-hydrox
ylated or N-dealkylated by CYP1A2","Dopamine receptors","Histamine receptors","Serotonin receptors",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","G-protein activation","MAP3
K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","MAP kinase activation","Muscarinic acetylcholine receptors","Stabilization of p53","Homologous DNA Pairing and Strand Excha
nge","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of GABAB receptors","Regulation of TP53 Expression and Degradation","CREB1 phosphorylation through NMDA receptor-mediated act
ivation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase 
of homologous DNA pairing and strand exchange","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA rece
ptor","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CACNA1I,CALM1,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR2A,KCNA10,KCNH2}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{2062-78-4,2062784,Orap,Opiran,Pimozidum,"Pimozidum (INN-Latin)","Pimozidum (INNLatin)",McN-JR-6238,McNJR6238,R-6238,R6238,"R 6238",UNII-1HIZ4DL86F,UNII1HIZ4DL86F,"NSC 170984","McN-JR 6238","McNJR 623
8","1-(1-(4,4-Bis(p-fluorophenyl)butyl)-4-piperidyl)-2-benzimidazolinone","1(1(4,4Bis(pfluorophenyl)butyl)4piperidyl)2benzimidazolinone",1HIZ4DL86F,CHEMBL1423,1-(4,1(4,4-Bis,4Bis,T2546,NSC170984,15011
34,Prestw-308,Pimozide,PIMOZIDE}

> <pdid>
PD001879

> <targets>
{Adrenergic Receptor,Dopamine Receptor,STAT}

> <classes>
{antipsychotic,GPCR/G Protein,JAK/STAT Signaling,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{16362}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 29  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 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
   -2.6023   -2.9968    0.0000 C   0  0
   -3.9038   -3.7427    0.0000 C   0  0
   -5.2005   -2.9887    0.0000 N   0  0
   -5.1958   -1.4887    0.0000 C   0  0
   -3.8944   -0.7427    0.0000 C   0  0
   -2.5977   -1.4967    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
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    9.0003   -1.8752    0.0000 C   0  0
    9.0003   -3.3752    0.0000 S   0  0
    9.0003   -4.8752    0.0000 O   0  0
    7.7010   -4.1247    0.0000 O   0  0
   10.2996   -4.1247    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
 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
 11 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
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14726

> <plate>
PLATE 005

> <well>
G10

> <supplier_cmpd_name>
Reboxetine mesylate

> <ctcr_id>
4006

> <supplier_cmpd_id>
.

> <smiles>
CCOc1ccccc1OC(C2CNCCO2)c3ccccc3.C[S](O)(=O)=O

> <pd_targets>
{SLC6A3,SLC6A2,SLC6A4,NET}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Disorders of transmembrane transporters","Transmission across Chemical Synapses","SLC transporter disorders","Neurotransmitter clearance","Defective SLC6A3 causes Parkinson
ism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft"}

> <broad_targets>
{SLC6A2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Reboxetine mesylate",Edronax,93851-87-7,93851877,"Reboxetine (mesylate)",Prolift;Vestra;Norebox,Vestra,"(S,S)-reboxetine (mesylate)","(S,S)reboxetine (mesylate)",PNU-155950E,PNU155950E,"2-((2-Ethoxy
phenoxy)(phenyl)methyl)morpholine methanesulfonate","2((2Ethoxyphenoxy)(phenyl)methyl)morpholine methanesulfonate","FCE20124 mesylate;PNU155950E m",S3199}

> <pdid>
PD010155

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6917839}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 23  0  0  1  0            999 V2000
   -0.6010    4.3285    0.0000 C   0  0
    0.1500    3.0300    0.0000 C   0  0  2  0  0  0
    1.8400    3.0300    0.0000 C   0  0
    2.6900    1.5700    0.0000 C   0  0
    1.8400    0.1000    0.0000 C   0  0  1  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  1  0  0  0
    4.1900   -1.3600    0.0000 C   0  0
    1.8400   -2.8200    0.0000 C   0  0
    2.5876   -4.1204    0.0000 O   0  0
    0.1500   -2.8200    0.0000 O   0  0
   -0.6900   -1.3600    0.0000 C   0  0  2  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0
   -2.7600   -0.5000    0.0000 C   0  0  1  0  0  0
   -1.3725    0.0700    0.0000 C   0  0
   -2.7600    0.7100    0.0000 C   0  0
   -1.9100    1.5700    0.0000 C   0  0
   -0.6900    1.5700    0.0000 C   0  0  2  0  0  0
    0.1500    0.1000    0.0000 C   0  0  1  0  0  0
   -1.1700    0.6900    0.0000 O   0  0
   -2.1000    0.1500    0.0000 O   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  1
  6  8  1  0
  8  9  2  0
  8 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  0
 17 16  1  1
 17  2  1  0
 17 18  1  0
 18  5  1  0
 18 11  1  0
 18 19  1  6
 19 20  1  0
 20 13  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14727

> <plate>
PLATE 005

> <well>
G11

> <supplier_cmpd_name>
Artemisinin

> <ctcr_id>
3173

> <supplier_cmpd_id>
.

> <smiles>
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

> <pd_targets>
{CYP2B6,CYP3A4,CDPK1,FTL,ALDH1A1,NR1I2,CYP1A2,HSD17B10,FFP,HPGD}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Transcription factor","Cytochrome P450",Kinase,Oxidoreductase,"Nuclear receptor",Transferase,"Cytochrome P450 family 2","Cytochrome P450 family 3","Protein Kinase","Nuc
lear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 2B","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group I","Cytochrome P450 family 1A","Cytoch
rome P450 2B6","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","CYP2 family: drug metabolising subset","CYP3 family","1I. Vitamin D receptor-like receptors","CYP1 family","Pros
taglandin synthases"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Metabolism of proteins","Biological oxidations","Metabolism of lipids","Membrane Trafficking","Post-translational protein modification","Metabolism of amino a
cids and derivatives","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding",SUMOylation,"Branched-chain amino aci
d catabolism","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins",Xe
nobiotics,"Biosynthesis of maresins","SUMOylation of intracellular receptors","Biosynthesis of D-series resolvins","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydr
oxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{CYP2B6}

> <broad_moa>
{"DNA synthesis inhibitor"}

> <synonyms>
{RESTW49,artemisinin,Qinghaosu,63968-64-9,63968649,Arteannuin,Artemisinine,Artemisine,(+)-Artemisinin,(+)Artemisinin,Huanghuahaosu,Artemisinina,"Qing Hau Sau",Artemisininum,UNII-9RMU91N5K2,UNII9RMU91N
5K2,CHEBI:223316,"Artemisinin (INN)",9RMU91N5K2,"NSC 369397",MFCD00081057,Qinghosu,"Quing Ha",T0392,1503042,Prestw-498,Artemisinin,ARTEMISININ}

> <pdid>
PD001100

> <targets>
{Akt,Ferroptosis,HCV,Parasite}

> <classes>
{antimalarial,Anti-infection,Apoptosis,PI3K/Akt/mTOR}

> <pubchem_cids>
{68827}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 23  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
  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14728

> <plate>
PLATE 005

> <well>
H2

> <supplier_cmpd_name>
L-Hyoscyamine

> <ctcr_id>
2596

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"acetylcholine receptor antagonist"}

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

> <pdid>
PD002296

> <targets>
{AChR,mAChR}

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

> <pubchem_cids>
{3661}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14729

> <plate>
PLATE 005

> <well>
H3

> <supplier_cmpd_name>
Quinacrine dihydrochloride

> <ctcr_id>
6323

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 20  0  0  0  0            999 V2000
    4.1718    0.3758    0.0000 N   0  0
    3.1497   -0.7220    0.0000 C   0  0
    3.5898   -2.1560    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   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
   -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
    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
  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  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  4  1  0
 18 13  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14730

> <plate>
PLATE 005

> <well>
H4

> <supplier_cmpd_name>
Carbamazepine

> <ctcr_id>
1568

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)N1c2ccccc2C=Cc3ccccc13

> <pd_targets>
{TSHR,ALB,FZD8,SCN9A,LMNA,SCN4A,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN5A,SCN7A,SCN8A,NR1I2}

> <pathway_gtopdb>
{"Membrane receptor","Secreted protein","Ion channel","Other nuclear protein","Transcription factor","Family A G protein-coupled receptor","Frizzled family G protein-coupled receptor","Voltage-gated i
on channel","Nuclear receptor","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Nuclear hormone receptor subfamily 1","Glycohormone receptor","Nuclear hormone receptor subfamily 1 gr
oup I","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Nuclear hormone receptors","Glycoprotein hormone receptors","Class Frizzled GPCRs","Voltage-gated sodium channels"
,"1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Developmental Biology","Cell Cycle","Metabolism of proteins","Infectious disease","Metabolism of lipids","Signaling by WNT","Nervous system development",Mito
tic,"Post-translational protein modification","Leishmania infection","Metabolism of steroids","Beta-catenin independent WNT signaling","Axon guidance","M Phase",SUMOylation,"Leishmania parasite growth
 and survival","Bile acid and bile salt metabolism","PCP/CE pathway","L1CAM interactions","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","Anti-inflammatory response favou
ring Leishmania parasite infection","Recycling of bile acids and salts","Asymmetric localization of PCP proteins","Interaction between L1 and Ankyrins","Mitotic Anaphase","SUMOylation of intracellular
 receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"carboxamide antiepileptic"}

> <synonyms>
{carbamazepine,298-46-4,298464,Tegretol,Carbamazepen,"5H-Dibenzo(b,f)azepine-5-carboxamide","5HDibenzo(b,f)azepine5carboxamide",Carbazepine,Finlepsin,Biston,Equetro,"5H-Dibenz(b,f)azepine-5-carboxamid
e","5HDibenz(b,f)azepine5carboxamide",Carbamezepine,Tegretal,Epitol,Karbamazepin,Carbatrol,Neurotol,Timonil,Carbamazepin,T0943,SAM002264603,1500159,Prestw-52,Carbamazepine,CPD001227191,CARBAMAZEPINE}

> <pdid>
PD002445

> <targets>
{}

> <classes>
{analgesic,anticonvulsant}

> <pubchem_cids>
{2554}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14731

> <plate>
PLATE 005

> <well>
H5

> <supplier_cmpd_name>
Levamisole hydrochloride

> <ctcr_id>
10984

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 19  0  0  0  0            999 V2000
    5.0987   -3.3752    0.0000 Cl  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
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
   -3.9051   -5.2503    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
    1.2911   -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  3  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14732

> <plate>
PLATE 005

> <well>
H6

> <supplier_cmpd_name>
Mepivacaine hydrochloride

> <ctcr_id>
11083

> <supplier_cmpd_id>
.

> <smiles>
Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C

> <pd_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

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

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

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{}

> <broad_moa>
{"potassium channel blocker","sodium channel blocker"}

> <synonyms>
{"Mepivacaine hydrochloride",1722-62-9,1722629,"Mepivacaine HCL","N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride","N(2,6dimethylphenyl)1methylpiperidine2carboxamide hydrochlorid
e",Carbocain,"Mepivacaine (hydrochloride)",Polocaine-Mpf,PolocaineMpf,N-(2,N(2,6-Dimethylphenyl)-1-methyl-2-piperidine,6Dimethylphenyl)1methyl2piperidine,T0946}

> <pdid>
PD009616

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{66070}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 25  0  0  1  0            999 V2000
    7.7052    2.4566    0.0000 Na  0  3
    0.1194   -2.3933    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    2.2393   -0.8534    0.0000 C   0  0
    1.2135    0.3943    0.0000 S   0  0
    0.0000    1.2760    0.0000 C   0  0  2  0  0  0
   -0.8796    2.4866    0.0000 C   0  0  2  0  0  0
   -0.6422    3.9624    0.0000 N   0  0
    0.7599    4.4978    0.0000 C   0  0
    1.9236    3.5514    0.0000 O   0  0
    0.9982    5.9795    0.0000 C   0  0
    2.4003    6.5149    0.0000 C   0  0
    2.6407    7.9956    0.0000 C   0  0
    4.0431    8.5278    0.0000 C   0  0
    5.2052    7.5794    0.0000 C   0  0
    4.9649    6.0988    0.0000 C   0  0
    3.5625    5.5665    0.0000 C   0  0
   -2.0931    1.6049    0.0000 C   0  0
   -3.5746    1.8395    0.0000 O   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  5
   -3.1247   -2.0836    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  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
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20  6  1  0
 20 21  1  0
 21  3  1  0
 21 22  1  6
 22 23  1  0
 22 24  2  0
M  CHG  2   1   1  23  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14733

> <plate>
PLATE 005

> <well>
H7

> <supplier_cmpd_name>
Penicillin G sodium salt

> <ctcr_id>
4398

> <supplier_cmpd_id>
.

> <smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{69-57-8,69578,"Penicillin G sodium","Penicillin G sodium salt","Benzylpenicillin sodium",Crystapen,"American penicillin","Pencillin G sodium","Sodium benzylpenicillinate","Monosodium benzylpenicillin
","Benzylpenicillinic acid sodium sa",T0958,S4160,Prestw-1078,"Penicillin G Sodium"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{101603129,23668834}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    6.4099   -1.1887    0.0000 O   0  0
    4.9183   -1.0302    0.0000 C   0  0
    4.1697    0.2696    0.0000 N   0  0
    2.7022   -0.0406    0.0000 C   0  0
    1.9481    0.6162    0.0000 O   0  0
    2.5987   -1.5006    0.0000 C   0  0
    3.9134   -2.1439    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
    2.5956   -3.0018    0.0000 C   0  0
    3.8931   -3.7545    0.0000 C   0  0
    3.8899   -5.2545    0.0000 C   0  0
    2.5893   -6.0018    0.0000 C   0  0
    1.2919   -5.2491    0.0000 C   0  0
    1.2950   -3.7491    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  2  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
  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_L2600_Neuronal signaling compound library

> <id>
14734

> <plate>
PLATE 005

> <well>
H8

> <supplier_cmpd_name>
Phenytoin

> <ctcr_id>
11084

> <supplier_cmpd_id>
.

> <smiles>
O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1

> <pd_targets>
{BLM,RORC,CYP2C9,NS1,CHRM1,GLA,PMP22,LMNA,THRB,LEF,SCN1A,SCN2A,SCN3A,KCNH2,ALD,ALDH1A1,IMPA1,MAPT,NFO,SCN4A,CACNA1C,CACNA1D,CACNA1F,CACNA1S,SCN5A,SCN10A,SCN11A,SCN7A,SCN8A,SCN9A,CACNA1A,CACNB1,CACNB2,
CACNB3,CACNB4}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Unclassified protein","Membrane receptor","Other nuclear protein","Ion channel","Other cytosolic protein","Nuclear receptor","Cytochrome P450","Family A G protein-coupl
ed receptor",Hydrolase,Protease,"Voltage-gated ion channel",Oxidoreductase,"Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Metallo protease
","Voltage-gated sodium channel","Potassium channels","Voltage-gated calcium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2C","Monoamine receptor","Nuclear hormone r
eceptor subfamily 1 group A","Metallo protease MAE clan","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Acetylcholine receptor","Nucle
ar hormone receptor subfamily 1 group A member 2","Metallo protease M34 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Inositol phosphate turnover","1F. Retinoic acid-related orph
ans","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","1A. Thyroid hormone receptors","Potassium channels","Inositol monophosphatase","Voltage-gated sodium channels","Vol
tage-gated potassium channels"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)",Metabolism,"Signal Transduction","Developmental Biology","Cell Cycle","Metabolism of proteins",Disease,"Muscle contraction","Neuronal System","DNA Doubl
e-Strand Break Repair","RNA Polymerase II Transcription","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Nervous system development",Mitotic,"Post-translational protein modificatio
n","Infectious disease","Cardiac conduction","Inositol phosphate metabolism","Transmission across Chemical Synapses","Homology Directed Repair","Generic Transcription Pathway","Phase I - Functionaliza
tion of compounds","GPCR ligand binding","Sphingolipid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase",SUMOylation,"Uptake and actions of bacterial toxins","Phas
e 3 - rapid repolarisation","Synthesis of IP2",IP,"and Ins in the cytosol","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","HDR through Homologous Recombination (HRR)
 or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Glycosphingolipid metabolism","Mitotic M
etaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","Uptake and function of anthrax toxins","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","L1CAM interaction
s","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"Amine ligand-binding receptors","Mitotic Anaphase","SUMOylation of intracellular recep
tors","Post NMDA receptor activation events","Interaction between L1 and Ankyrins","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Muscarinic acetylcholine receptors","Nuclear Envelop
e (NE) Reassembly","Activation of AMPK downstream of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"hydantoin antiepileptic"}

> <synonyms>
{phenytoin,"5,5-DIPHENYLHYDANTOIN","5,5DIPHENYLHYDANTOIN",57-41-0,57410,Diphenylhydantoin,Dilantin,"5,5-diphenylimidazolidine-2,4-dione","5,5diphenylimidazolidine2,4dione",Phenytoine,Dihydantoin,Alevi
atin,Dilabid,Diphantoin,Diphenylan,Zentropil,Epamin,Diphedan,Fenylepsin,Lepitoin,Phentytoin,Sodanton,Difenin,D,T0939,Phenytoin}

> <pdid>
PD002756

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{1775}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14735

> <plate>
PLATE 005

> <well>
H9

> <supplier_cmpd_name>
Docusate sodium

> <ctcr_id>
11086

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    7.6894   -1.1304    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  3
    2.5909   -6.0056    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 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 S   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
  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 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
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22  8  1  0
 22 16  1  0
M  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14736

> <plate>
PLATE 005

> <well>
H10

> <supplier_cmpd_name>
Chlorpromazine hydrochloride

> <ctcr_id>
4361

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].C[NH+](C)CCCN1c2ccccc2Sc3ccc(Cl)cc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MLS000595399,SMR000149922,Opera_ID_1263,OperaID1263,Opera-ID-1263,"Opera ID 1263",HMS2234H07,HMS3370H01,(3-(2-Chloro-phenothiazin-10-yl)-propyl)-dimethyl-ammonium,(3(2Chlorophenothiazin10yl)propyl)di
methylammonium,Plegomazin,Propaphenin,Hibernal,"Chlorpromazinium chloride",2-Chloro-10-(3-(dimethylamino)propyl)pheno,2Chloro10(3(dimethylamino)propyl)pheno,SAM002564196,Prestw-64,CPD000058254,"Chlorp
romazine hydrochloride"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{522335,25010312,657361,6240}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 17  0  0  0  0            999 V2000
    5.0987    2.2533    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 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 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
   -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
  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  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 15 17  2  0
 17  3  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14737

> <plate>
PLATE 005

> <well>
H11

> <supplier_cmpd_name>
Phenazopyridine hydrochloride

> <ctcr_id>
2876

> <supplier_cmpd_id>
.

> <smiles>
Cl.Nc1ccc(\N=N\c2ccccc2)c(N)n1

> <pd_targets>
{REP,MAPT,FTL,KMT2A,MEN1,SMN1,HBB,ALOX15,MAPK1,CYP3A4,TSHR,HSD17B10,SCN1A,SCN10A,SCN11A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,AMPC,RORC,KDM4E}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Epigenetic regulator","Secreted protein","Membrane receptor","Ion channel","Transcription factor",Transferase,Reader,Oxidoreductase,Kinase,"Cy
tochrome P450",Protease,"Family A G protein-coupled receptor","Voltage-gated ion channel",Hydrolase,"Nuclear receptor",Eraser,Bromodomain,"Methyl-lysine/arginine binding protein","Protein Kinase","Cyt
ochrome P450 family 3","Cysteine protease","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Nuclear hormone receptor subfamily 1","Lysine demethylase","Tudor domain","CMGC protein ki
nase group","Cytochrome P450 family 3A","Cysteine protease CA clan","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","CMGC protein kinase MAPK family"
,"Cytochrome P450 3A4","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,"Ion channels","Anti-infective targets","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion chann
els","Nuclear hormone receptors","Chromatin modifying enzymes","Viral protein targets",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Glycoprotein hormone receptors","Vol
tage-gated sodium channels","1F. Retinoic acid-related orphans","1.14.11.- Histone demethylases","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Vesicle-mediated transport","Metabolism of RNA","Immune System",Metabolism,"Developmental Biology","Gene expression (Transcription)","Infectious disease","Transmission acro
ss Chemical Synapses","Membrane Trafficking","Metabolism of non-coding RNA","Innate Immune System","Metabolism of lipids","Metabolism of amino acids and derivatives","Nervous system development","RNA 
Polymerase II Transcription","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","snRNP Assembly","Neutrophil degranulation","
Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Leishmania infection","Branched-chain amino acid catabolism","Axon guidance","Generic Transcription Pathway","
SARS-CoV-2 Infection","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesi
s of DHA-derived SPMs","Leishmania parasite growth and survival","L1CAM interactions","Transcriptional regulation by RUNX3","SARS-CoV-2 Genome Replication and Transcription","Post NMDA receptor activa
tion events","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Interaction bet
ween L1 and Ankyrins","RUNX3 Regulates Immune Response and Cell Migration","Replication of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins a
nd resolvins","MAP kinase activation","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK tar
gets","ERKs are inactivated"}

> <broad_targets>
{SCN1A}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{"Phenazopyridine hydrochloride",136-40-3,136403,"Phenazopyridine HCl",Pyridium,Urodine,"3-Phenylazo-2,6-diaminopyridine hydrochloride","3Phenylazo2,6diaminopyridine hydrochloride",Pyripyridium,Bister
il,Diridone,Mallophene,Phenazodine,Pyrazodine,Suladyne,Azodyne,Azomine,Sedur,T1386,1500473,Prestw-752,"PHENAZOPYRIDINE HYDROCHLORIDE"}

> <pdid>
PD009491

> <targets>
{}

> <classes>
{analgesic}

> <pubchem_cids>
{8691}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
    7.6894   -1.5062    0.0000 Cl  0  0
    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 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
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   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
  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
 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 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14738

> <plate>
PLATE 006

> <well>
A2

> <supplier_cmpd_name>
Dyclonine hydrochloride

> <ctcr_id>
5

> <supplier_cmpd_id>
.

> <smiles>
Cl.CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2

> <pd_targets>
{LMNA,CYP2D6,THRB,ALDH1A1,LEF,CYP2C9,CYP1A2,ACHE,RORC,IMPA1,TGR,FTL,CYP3A4,MAPT,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Transcription factor","Unclassified protein","Other cytosolic protein","Ion channel","Cytochrome P450","Nuclear receptor",Oxidoreductase,Protease,Hydrolase,"Voltage-ga
ted ion channel","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Metallo protease","Cytochrome P450 family 1","Cytochrome P450 family 3","Voltage-gated sodium channel","Cytochrome P
450 family 2D","Nuclear hormone receptor subfamily 1 group A","Metallo protease MAE clan","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytoch
rome P450 family 3A","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 group A member 2","Metallo protease M34 family","Cytochrome P450 2C9","Cytochrome P450 1A1","Nuclear hormone receptor s
ubfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Cytochrome P450","Nuclear hormone receptors","Acetylcholine turnover","Inositol phosphate turnover","Voltage-gated ion channels","CYP2 family: drug metabolising subs
et","1A. Thyroid hormone receptors","CYP1 family","1F. Retinoic acid-related orphans","Inositol monophosphatase","CYP3 family","Voltage-gated sodium channels"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Metabolism of proteins",Disease,"Gene expression (Transcription)","Vesicle-mediated transport","Neuronal System","Developmental Biology",Mitotic,"Biological oxidations","Post
-translational protein modification","Infectious disease","Metabolism of lipids","RNA Polymerase II Transcription","Inositol phosphate metabolism","Membrane Trafficking","Transmission across Chemical 
Synapses","Nervous system development","M Phase","Phase I - Functionalization of compounds",SUMOylation,"Uptake and actions of bacterial toxins","Phospholipid metabolism","Generic Transcription Pathwa
y","Synthesis of IP2",IP,"and Ins in the cytosol","trans-Golgi Network Vesicle Budding","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal 
transmission","Axon guidance","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Ethanol oxidation","Uptake and function of an
thrax toxins","Glycerophospholipid biosynthesis","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsy
naptic events","L1CAM interactions","Mitotic Anaphase",Xenobiotics,"SUMOylation of intracellular receptors","Synthesis of PC","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of mare
sins","Post NMDA receptor activation events","Interaction between L1 and Ankyrins","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1
A2","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SCN10A,SCN5A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{AKOS015915394,"1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride (1:1)","1(4butoxyphenyl)3(piperidin1yl)propan1one hydrochloride (1:1)","1-(3-(4-butoxyphenyl)-3-oxopropyl)piperidinium c
hloride","1(3(4butoxyphenyl)3oxopropyl)piperidinium chloride","4-n-Butoxy-beta-(1-piperidyl)propiophenone hydrochloride","4nButoxybeta(1piperidyl)propiophenone hydrochloride",1-(4-butoxyphenyl)-3-(pip
,1(4butoxyphenyl)3(pip,T1389,1500268,Prestw-264,"Dyclonine hydrochloride","DYCLONINE HYDROCHLORIDE"}

> <pdid>
PD009873

> <targets>
{}

> <classes>
{"anesthetic (topical)"}

> <pubchem_cids>
{657369,44657536,68304}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14739

> <plate>
PLATE 006

> <well>
A3

> <supplier_cmpd_name>
Ibuprofen

> <ctcr_id>
304

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 11  0  0  0  0            999 V2000
   -0.0361   -2.9805    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
    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
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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  1  0
 11  3  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14740

> <plate>
PLATE 006

> <well>
A4

> <supplier_cmpd_name>
Bemegrid

> <ctcr_id>
2290

> <supplier_cmpd_id>
.

> <smiles>
CCC1(C)CC(=O)NC(=O)C1

> <pd_targets>
{LMNA,KDM4E}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",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>
{GABRA1}

> <broad_moa>
{"chemoreceptor agonist"}

> <synonyms>
{bemegride,64-65-3,64653,3-Ethyl-3-methylglutarimide,3Ethyl3methylglutarimide,Methetharimide,"4-ethyl-4-methylpiperidine-2,6-dione","4ethyl4methylpiperidine2,6dione",Bemegrid,Megimide,Eukraton,Mikedim
ide,Zentraleptin,Agipnon,Megibal,Megimid,Ahypnon,Antibarbi,Malysol,"2,6-Piperidinedione, 4-ethyl-4-methyl-","2,6Piperidinedione, 4ethyl4methyl",3-M,3M,T1396,S4197,Prestw-882,Bemegride}

> <pdid>
PD010414

> <targets>
{GABA Receptor}

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

> <pubchem_cids>
{2310}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14741

> <plate>
PLATE 006

> <well>
A5

> <supplier_cmpd_name>
Meclofenoxate hydrochloride

> <ctcr_id>
3085

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 17  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  2  0  0  0
    1.2121    3.8625    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6276    6.5001    0.0000 C   0  0
    3.1194    6.3435    0.0000 O   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    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
    0.0000   -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  2  3
 11  5  1  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14742

> <plate>
PLATE 006

> <well>
A6

> <supplier_cmpd_name>
Stavudine

> <ctcr_id>
6699

> <supplier_cmpd_id>
.

> <smiles>
CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O

> <pd_targets>
{BLM,POLB,CHRM1,ALB,"REVERSE TRANSCRIPTASE",POL,LMNA,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Secreted protein","Other nuclear protein","Family A G protein-coupled receptor",Hydrolase,Oxidoreductase,"Small molecule receptor (family A GPCR)","Monoamine receptor","Ac
etylcholine receptor"}

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

> <pathway_reactome>
{"DNA Repair","Signal Transduction",Metabolism,"Cell Cycle","DNA Double-Strand Break Repair","Base Excision Repair","Signaling by GPCR","Metabolism of lipids",Mitotic,"Biological oxidations","Homology
 Directed Repair","Resolution of Abasic Sites (AP sites)","GPCR ligand binding","Metabolism of steroids","M Phase","Phase I - Functionalization of compounds","HDR through Homologous Recombination (HRR
) or Single Strand Annealing (SSA)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Mitotic 
Metaphase and Anaphase","Ethanol oxidation","HDR through Homologous Recombination (HRR)","PCNA-Dependent Long Patch Base Excision Repair","Amine ligand-binding receptors","Recycling of bile acids and 
salts","Mitotic Anaphase","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Presynaptic phase of homologous DNA pairing and strand e
xchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{3056-17-5,3056175,sanilvudine,Zerit,"2',3'-Didehydro-3'-deoxythymidine","2',3'Didehydro3'deoxythymidine","Zerit Xr",BMY-27857,BMY27857,Estavudina,Stavudinum,"Stavudinum (INN-Latin)","Stavudinum (INNL
atin)","2',3'-Anhydrothymidine","2',3'Anhydrothymidine","Estavudina (INN-Spanish)","Estavudina (INNSpanish)",d4T,"Thymidine, 2',3'-didehydro-3'-deoxy-","Thymidine, 2',3'didehydro3'deoxy",3'-Deoxy,3'De
oxy,SAM002589948,SAM001246729,Prestw-1279,CPD000673569,CPD000058350,Stavudine}

> <pdid>
PD001676

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{18283}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 13  0  0  0  0            999 V2000
    4.2790    0.1284    0.0000 Cl  0  0
   -2.0541   -1.3755    0.0000 C   0  0
   -0.8987    0.0000    0.0000 C   0  0
    0.3852   -0.6052    0.0000 C   0  0
    1.7607   -0.2751    0.0000 C   0  0
    0.7703   -1.5223    0.0000 C   0  0
   -0.6052   -0.9721    0.0000 C   0  0
   -0.6052    0.5686    0.0000 C   0  0
    0.4035    1.7790    0.0000 C   0  0
   -0.8987    1.3205    0.0000 C   0  0
    1.7790    1.2105    0.0000 C   0  0
    0.2781    3.2738    0.0000 N   0  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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  0
 11  5  1  0
  9 12  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14743

> <plate>
PLATE 006

> <well>
A7

> <supplier_cmpd_name>
Amantadine hydrochloride

> <ctcr_id>
11089

> <supplier_cmpd_id>
.

> <smiles>
Cl.C1C2CC3CC1CC(C2)(C3)N

> <pd_targets>
{NS1,BLM,LMNA,POLB,THRB,PMP22,AMPC,M,TSHR,GRIN2C,STAT6,SIGMAR1,NFKB1,GRIN1,GRIN2A,GRIN2B,GRIN2D,GRIN3A,GRIN3B,SLC22A1,SLC47A1,SLC22A2,CHRNA7,DRD2,CHRNA4,CHRNA3}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other nuclear protein","Transcription factor","Membrane receptor","Ion channel","Other cytosolic protein",Transporter,"Nuclear receptor",Hydrolase,"Family A G protein-c
oupled receptor","Ligand-gated ion channel","Other ion channel","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Ionotropic glutamate receptor",
"Miscellaneous ion channel","SLC superfamily of solute carriers","Nicotinic acetylcholine receptor","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A","Glycohormo
ne receptor","NMDA receptor","Type A influenza virus matrix-2 channel family","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Nico
tinic acetylcholine receptor alpha subunit","Monoamine receptor","Nuclear hormone receptor subfamily 1 group A member 2","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","Other protein targets",Transporters,"Nuclear hormone receptors","G protein-coupled receptors","Ligand-gated ion channels","Transcription factors","Sigma receptors","SLC supe
rfamily of solute carriers","1A. Thyroid hormone receptors","Glycoprotein hormone receptors","Ionotropic glutamate receptors","STAT transcription factors","SLC22 family of organic cation and anion tra
nsporters","SLC47 family of multidrug and toxin extrusion transporters","Nicotinic acetylcholine receptors","Dopamine receptors","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"DNA Repair","Cell Cycle","Metabolism of proteins","Developmental Biology",Disease,"Neuronal System","Immune System","Transport of small molecules","Signal Transduction","DNA Double-Strand Break Repa
ir",Mitotic,"Base Excision Repair","Post-translational protein modification","Nervous system development","Infectious disease","Transmission across Chemical Synapses","Innate Immune System","Cytokine 
Signaling in Immune system","SLC-mediated transmembrane transport","Signaling by GPCR","Homology Directed Repair","M Phase","Resolution of Abasic Sites (AP sites)",SUMOylation,"EGR2 and SOX10-mediated
 initiation of Schwann cell myelination","Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","Cytosolic sensors of pathogen-associated DNA","SARS-CoV Infections","
Signaling by Interleukins","Transport of bile salts and organic acids","metal ions and amine compounds","Influenza Infection","GPCR ligand binding","HDR through Homologous Recombination (HRR) or Singl
e Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","SUMO E3 ligases SUMOylate target proteins","Leishmania parasi
te growth and survival","Activation of NMDA receptors and postsynaptic events","STING mediated induction of host immune responses","Potential therapeutics for SARS","Interleukin-1 family signaling","O
rganic cation/anion/zwitterion transport","Virus Assembly and Release","Acetylcholine binding and downstream events","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)"
,"Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","SUMOylation of intracellular receptors","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor a
ctivation events","STAT6-mediated induction of chemokines","Interleukin-1 signaling","Organic cation transport","Assembly of Viral Components at the Budding Site","Assembly and cell surface presentati
on of NMDA receptors","Postsynaptic nicotinic acetylcholine receptors","Amine ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","ADORA2B mediate
d anti-inflammatory cytokines production","Long-term potentiation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to 
the Golgi Apparatus","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Dopamine receptors","
Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{DRD2,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{"Amantadine hydrochloride",665-66-7,665667,"1-Adamantanamine hydrochloride","1Adamantanamine hydrochloride","Amantadine HCl",Symmetrel,"1-Aminoadamantane hydrochloride","1Aminoadamantane hydrochlorid
e","adamantan-1-amine hydrochloride","adamantan1amine hydrochloride","1-Adamantylamine hydrochloride","1Adamantylamine hydrochloride","Adamantanamine hydrochloride",T1406}

> <pdid>
PD008038

> <targets>
{Dopamine}

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

> <pubchem_cids>
{64150}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 11  0  0  1  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  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
   -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  0  0  0
    0.0000   -3.0000    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  6
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  1  6
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14744

> <plate>
PLATE 006

> <well>
A8

> <supplier_cmpd_name>
L-Menthol

> <ctcr_id>
6546

> <supplier_cmpd_id>
.

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

> <pd_targets>
{TRPA1,TRPM8,CACNA1C,TRPV3,OPRK1,CACNA1A,CACNA1D,CACNA1F,CACNA1S,CACNB1,CACNB2,CACNB3,CACNB4}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Voltage-gated ion channel","Family A G protein-coupled receptor","Transient receptor potential channel","Voltage-gated calcium channel","Peptide receptor (family A 
GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","G protein-coupled receptors","Transient Receptor Potential channels","Voltage-gated calcium channels","Opioid receptors"}

> <pathway_reactome>
{"Transport of small molecules","Developmental Biology","Gene expression (Transcription)","Ion channel transport","Nervous system development","RNA Polymerase II Transcription","Stimuli-sensing channe
ls","Axon guidance","Generic Transcription Pathway","TRP channels","NCAM signaling for neurite out-growth","Transcriptional Regulation by MECP2","NCAM1 interactions","MECP2 regulates neuronal receptor
s and channels"}

> <broad_targets>
{OPRK1,TRPA1,TRPM8,TRPV3}

> <broad_moa>
{}

> <synonyms>
{ENTHOL(,l-Menthol,lMenthol,(-)-menthol,()menthol,2216-51-5,2216515,Levomenthol,l-(-)-Menthol,l()Menthol,Menthacamphor,Menthomenthol,"Peppermint camphor","(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol",
"(1R,2S,5R)2Isopropyl5methylcyclohexanol","U.S.P. Menthol",Levomentholum,"(1r,2s,5r)-(-)-menthol","(1r,2s,5r)()menthol","Menthol racemic",Hexahydrothymol,T1407,T2979,1503134,L-Menthol,DL-Menthol,MENTH
OL(-)}

> <pdid>
PD001064

> <targets>
{Endogenous Metabolite,TRP Channel}

> <classes>
{analgesic (topical),antipruritic agent,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{16666}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 33  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 N   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 N   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 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
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -5.4558    0.0000 Cl  0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   11.3852    1.1820    0.0000 O   0  0
   11.3852   -0.3180    0.0000 C   0  0
   10.0859   -1.0675    0.0000 O   0  0
   12.6852   -1.0680    0.0000 C   0  0
   13.9852   -0.3180    0.0000 C   0  0
   15.2851   -1.0680    0.0000 C   0  0
   15.2851   -2.5680    0.0000 O   0  0
   16.5844   -0.3184    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  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
 15 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  8  1  0
 23 17  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
 29 31  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14745

> <plate>
PLATE 006

> <well>
A9

> <supplier_cmpd_name>
Loxapine succinate salt

> <ctcr_id>
3983

> <supplier_cmpd_id>
.

> <smiles>
CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24.OC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Loxapine succinate",27833-64-3,27833643,"Loxapine succinate salt",Cloxazepin,Loxapac,"Loxapine (succinate)",UNII-X59SG0MRYU,UNIIX59SG0MRYU,"Loxapine,succinate","CL 71563",X59SG0MRYU,CPD000058470,C22
H24ClN3O5,MLS000069383,Daxolin,MFCD00069298,NCGC00016160-02,NCGC0001616002,T1412,SAM001247061,2300242,Prestw-132,"LOXAPINE SUCCINATE"}

> <pdid>

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{71399,25137852}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 10 11  0  0  0  0            999 V2000
    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 N   0  0
   -2.6395    1.8472    0.0000 N   0  0
   -3.7691    0.8603    0.0000 N   0  0
   -3.1796   -0.5190    0.0000 N   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  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
  8  9  1  0
  9 10  1  0
 10  1  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14746

> <plate>
PLATE 006

> <well>
A10

> <supplier_cmpd_name>
Pentetrazol

> <ctcr_id>
5663

> <supplier_cmpd_id>
.

> <smiles>
C1CCn2nnnc2CC1

> <pd_targets>
{MAPT,ALDH1A1,BLM,KMT2A,MEN1}

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

> <pathway_chembl>
{}

> <pathway_reactome>
{"Neuronal System",Metabolism,"DNA Repair","Transmission across Chemical Synapses","Biological oxidations","DNA Double-Strand Break Repair","Neurotransmitter receptors and postsynaptic signal transmis
sion","Phase I - Functionalization of compounds","Homology Directed Repair","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","HDR through Homologous Recombination (HRR) or Si
ngle Strand Annealing (SSA)","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange",
"Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{Pentetrazol,Pentylenetetrazol,PENTYLENETETRAZOLE,54-95-5,54955,Metrazole,Cardiazol,Cardiazole,"1,5-Pentamethylenetetrazole","1,5Pentamethylenetetrazole",Corazol,Pentetrazole,Cardiol,Corazole,Korazol,
Metrazol,Pentazol,Cardiotonicum,Pentamethazol,Pentamethylenetetrazol,Card,T1413,2300347,Prestw-162,PENTYLENETETRAZOL,Pentylenetetrazole}

> <pdid>
PD000044

> <targets>
{}

> <classes>
{"circulation stimulant",analeptic}

> <pubchem_cids>
{5917}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 20  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
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6276    6.5001    0.0000 N   0  0
    3.1202    6.3434    0.0000 N   0  3
    4.6120    6.1868    0.0000 N   0  5
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.0238    7.8689    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
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  9 10  2  0
  7 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14  5  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18  2  1  0
 18 19  2  0
M  CHG  2   9   1  10  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14747

> <plate>
PLATE 006

> <well>
A11

> <supplier_cmpd_name>
Zidovudine

> <ctcr_id>
6679

> <supplier_cmpd_id>
.

> <smiles>
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O

> <pd_targets>
{PMP22,LMNA,BLM,POL,TK1,"REVERSE TRANSCRIPTASE",ALB,PKM,TMK,TERT}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Secreted protein",Hydrolase,Protease,Transferase,"Aspartic protease","Aspartic protease AA clan","Aspartic protease A2A subfamily"}

> <pathway_chembl>
{Enzymes,"2.7.1.40 Pyruvate kinases"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","DNA Repair","Nervous system development",Mitotic,"DNA Double-Strand Break Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","M Phase","Hom
ology Directed Repair","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","N
uclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange",Metabo
lism,"Metabolism of lipids","Metabolism of carbohydrates","Chromosome Maintenance","Mitotic G1 phase and G1/S transition","Metabolism of steroids","Glucose metabolism","Telomere Maintenance","G1/S Tra
nsition","Bile acid and bile salt metabolism",Glycolysis,"Extension of Telomeres","G1/S-Specific Transcription","Recycling of bile acids and salts","Telomere Extension By Telomerase"}

> <broad_targets>
{TERT}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{zidovudine,Azidothymidine,30516-87-1,3'-Azido-3'-deoxythymidine,Retrovir,AZT,"Thymidine, 3'-azido-3'-deoxy-",Zidovudinum,"ZIDOVUDINE (AZT)","Compound S",Trizivir,Zidovudina,"BW A509U",zidovudin,BWA50
9U,ZDV,UNII-4B9XT59T7S,Aztec,BW-A509U,BW-A-509U,MFCD00006536,CHEMBL129,MLS000028548,4B9XT59T7S,CHEBI:10110,3'-Deoxy-3'-azidothymidine,"NSC 602670","Azidothymidine (AZT)",NCGC00023945-05,"Zidovudinum (
Latin)",SMR000058351,"Zidovudina (Spanish)",DSSTox_CID_127,DSSTox_RID_75386,DSSTox_GSID_20127,Propolis+AZT,"3'-Azido-2',3'-Dideoxythymidine",DRG-0004,Retrovir(TM),"AZT & Li & EPO","Retrovir (TN)","CCR
IS 105","Cpd S","Intron A & AZT","HSDB 6515","Racemic Liposomal AZT","Liposomal AZT-SN-1","Liposomal AZT-SN-3","Zidovudine+PRO 140",PC-SOD+AZT,"AZT & srCD4","AZT & rIFN.alpha.2","AZT & rsT4","rIFN-bet
a seron & AZT","3'-Azido-3'-deoxythymidine (AIDS)","AZT & EPO","AZT & GM-CSF","AZT & HPA","AZT & sCD4","AZT & SST",zudovidine,"AZT & Li & GM-CSF","AZT+PRO 140","Met-SDF-1.beta. & AZT","AZT & Li & IL-1
","AZT & Li & IL-6","AZT & IL-1","AZT & IL-2","AZT & IL-6","AZT & Interferon-.alpha.-2","AZT & Concanavalin A (ConA)","AZT & Lymphoblastoid Interferon","AZT & PM-19","Met-SDF-1.beta. & Zidovudine",4lh
m,NSC-602670,"AZT & rsCD4 & rIFN.alpha.A","3'-azido-3'-deoxythymidine, AZT","DS-4152 & AZT","AZT & Colony-stimulating factor 2","AZT & NP (from PHCA or HSA)","1-(3-Azido-2,3-dideoxy-beta-D-ribofuranos
yl)thymine",3''-azido-thymidine,"K7 (P Ti2 W10 O40)","Zidovudine (USAN:USP:INN:BAN:JAN)","Zidovudine & IFNL1","Zidovudine & IFNL2","Zidovudine & IFNL3","Zidovudine (Retrovir)",COMPOUND-S,3&prime;-Azid
o-3&prime;-deoxythymidine,Spectrum_001348,"AZT & CD4(178)-PE 40","AZT & IFN.alpha.","Zidovudine & IL-29","Zidovudine & IL-28A","Zidovudine & IL-28B","AZT & Interleukin 29",Opera_ID_1602,Prestwick3_000
333,Spectrum2_000927,Spectrum3_001507,Spectrum4_000332,Spectrum5_001101,3'azido-3'deoxythymidine,"3'-Azido-3'-deoxythymidine & Erythropoietin","3'-Azido-3'-deoxythymidine & Sho-Saiko-To","Azidothymidi
ne; Zidovudine","Interferon AD + 3'-azido-3'-deoxythymidine","AZT & Interleukin 28A","AZT & Interleukin 28B","3'-Azido-3'-deoxythymidine & Concanavalin A","3'-Azido-3'-deoxythymidine & Interleukin-1",
"3'-Azido-3'-deoxythymidine & Interleukin-2","3'-Azido-3'-deoxythymidine & Interleukin-6",3'-azido3'-deoxythymidine,"AZT & IFNL1","AZT & IFNL2","AZT & IFNL3","AZT & Interferon lambda-1","AZT & Interfe
ron lambda-2","AZT & Interferon lambda-3",3''-Deoxy-3-azidothymidine,BSPBio_000365,BSPBio_003153,KBioGR_000703,KBioSS_001828,MLS001055351,MLS001076358,MLS002153202,MLS002222249,"Zidovudine & Interleuk
in 29",DivK1c_000524,SPECTRUM1502109,3'-deoxy-3'-azido-thymidine,SPBio_000834,"Zidovudine & Interleukin 28A","Zidovudine & Interleukin 28B","AZT & IL-28A","AZT & IL-28B",BPBio1_000403,GTPL4825,"Zidovu
dine (JP17/USP/INN)","3'-Azido-3'-deoxythymidine & Lithium & Erythropoietin","3'-Azido-3'-deoxythymidine & Lithium & Interleukin-1","3'-Azido-3'-deoxythymidine & Lithium & Interleukin-6","3'-Azido-3'-
deoxythymidine & Lymphoblastoid Interferon",DTXSID8020127,SCHEMBL14615088,"SN-1-dipalmitoylglycerophospho-AZT (in a lipid vesicle)","SN-3-dipalmitoylglycerophospho-AZT (in a lipid vesicle)","AZT & IL-
29",HMS501K06,KBio1_000524,KBio2_001828,KBio2_004396,KBio2_006964,KBio3_002653,"3'-Azido-3'-deoxythymidine & Heteropolyoxotungstate PM-19","racemic-dipalmitoylglycerophospho-AZT (in a lipid vesicle)",
3''-Azido-3''-deoxy-thymidine,NINDS_000524,"Zidovudine & Interferon lambda-1","Zidovudine & Interferon lambda-2","Zidovudine & Interferon lambda-3",HMS1921J20,HMS2090G11,HMS2092D06,HMS2096C07,HMS2234K
17,HMS3259H17,HMS3713C07,Pharmakon1600-01502109,ZINC3779042,3''azido-2''3''-dideoxythymidine,Tox21_110062,Tox21_110894,Tox21_202203,Tox21_300578,ANW-26899,BBL033764,BDBM50002692,CCG-39924,CZ0012,NSC75
8185,STK801891,AKOS005622576,AKOS015842610,Tox21_110062_1,"3''-azido-2'',3''-dideoxythymidine",DB00495,MCULE-8664408343,NC00666,NSC-758185,IDI1_000524,NCGC00014918-01,NCGC00023945-03,NCGC00023945-04,N
CGC00023945-06,NCGC00023945-07,NCGC00023945-08,NCGC00023945-09,NCGC00023945-10,NCGC00023945-12,NCGC00023945-13,NCGC00023945-25,NCGC00178237-01,NCGC00178237-02,NCGC00254276-01,NCGC00259752-01,AS-13019,
SBI-0051731.P002,AB0012841,"Propolis & Thymidine, 3'-azido-3'-deoxy-",S2579,SW198799-2,EN300-52518,"3'-Azido-3'-deoxythymidine, >=98 (HPLC)",C07210,D00413,J10271,W-5037,"3'-Azido-3'deoxythymidine & In
terferon .alpha.","3'-Azido-3'-deoxythymidine, >=99.0 (HPLC)",Q198504,SR-01000000098,SR-05000001587,J-700147,SR-01000000098-3,SR-05000001587-1,BRD-K72903603-001-04-6,BRD-K72903603-001-14-5,Z1723414428
,"Zidovudine, European Pharmacopoeia (EP) Reference Standard","3'-Azido-3'-deoxythymidine & Recombinant Interferon-.alpha.-2","Zidovudine, United States Pharmacopeia (USP) Reference Standard","3'-Azid
o-3'-deoxythymidine & CD4-Pseudomonas exotoxin A hybrid","Beta interferon(rIFN-beta seron) & 3'-Azido-3'-deoxythymidine(AZT)","Lecithinized superoxide dismutase & Thymidine, 3'-azido-3'-deoxy-","3'-Az
ido-2',3'-dideoxythymidine & sCD4(soluble recombinant protein)","Sulfated polysaccharide-peptidoglycan DS-4152 & 3'-Azido-3'-deoxythymidine","Thymidine, 3'-azido-3'-deoxy- & PRO 140 (Anti-CCR5 monoclo
nal antibody)","Zidovudine, Pharmaceutical Secondary Standard; Certified Reference Material","4-(4-Azido-5-hydroxy-tetrahydro-furan-2-yl)-5-methyl-3H-pyrazine-2,6-dione",146426-54-2,T1416,SAM002548971
,1502109,Prestw-333,Zidovudine,CPD000058351,"Zidovudine, AZT"}

> <pdid>
PD001380

> <targets>
{CRISPR/Cas9,HIV}

> <classes>
{RT transferase inhibitor,antiviral,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{35370}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14748

> <plate>
PLATE 006

> <well>
B2

> <supplier_cmpd_name>
Diethylcarbamazine citrate

> <ctcr_id>
1201

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    7.8029   -2.9887    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0983   -0.7368    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   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 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0128   -6.0039    0.0000 Cl  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
   -2.5953   -1.4949    0.0000 Cl  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  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
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14749

> <plate>
PLATE 006

> <well>
B3

> <supplier_cmpd_name>
Aceclofenac

> <ctcr_id>
2312

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)COC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <pd_targets>
{CYP2C9,MAPK1,KMT2A,TTR,USP2,AKR1B1,LMNA,PTGS2,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein","Other nuclear protein","Cytochrome P450",Kinase,Reader,Protease,Oxidoreductase,"Cytochrome P450 family 2","Protein Kinase",Bromodomain,"Cysteine prot
ease","Cytochrome P450 family 2C","CMGC protein kinase group","Cysteine protease CA clan","Cytochrome P450 2C9","CMGC protein kinase MAPK family","Cysteine protease C19 family","CMGC protein kinase ER
K1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes",Transthyretin,"Peptidases and proteinases","1.-.-.- Oxidoreductases","Eicosanoid turnover","CYP2
 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.1.1.43 Histone methyltransferases (HMTs)","CA: Cysteine (C) Peptidases",Cyclooxygenase,"Mitogen-activated protein 
kinases (MAP kinases)","C19: Ubiquitin-specific protease","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Gene expression (Transcription)","Signal Transduction","Cell Cycle","Biological oxidations","Innate Immune System","RNA Polymerase II Transcription","Signaling by GPCR","M
etabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Generic Transcription Pathway","GPCR downstream signalling","Metabolism of steroids","M Phase","B
iosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RU
NX1","G alpha (i) signalling events","Transcriptional Regulation by TP53","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabol
ism",Xenobiotics,"MyD88 cascade initiated on plasma membrane","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Visual phototransduction","Regulation of TP53 Act
ivity","Pregnenolone biosynthesis","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","CYP2E1 reactions","MAP kinase activation","The canonical r
etinoid cycle in rods (twilight vision)","Regulation of TP53 Expression and Degradation","Nuclear Envelope (NE) Reassembly","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 D
egradation","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{RESTW17,Aceclofenac,89796-99-6,89796996,Aceclofenaco,Aceclofenacum,"Aceclofenac betadex",UNII-RPK779R03H,UNIIRPK779R03H,C16H13Cl2NO4,"2-(2-(2-(2,6-dichloroanilino)phenyl)acetyl)oxyacetic acid","2(2(2
(2,6dichloroanilino)phenyl)acetyl)oxyacetic acid",CHEBI:31159,Preservex,RPK779R03H,2-(2-(2-((2,2(2(2((2,6-dichlorophenyl)amino)phenyl)acetoxy,6dichlorophenyl)amino)phenyl)acetoxy,T1421,Prestw-175}

> <pdid>
PD001298

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{71771}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 29  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 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
    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  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  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 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  8 26  1  0
  6 27  1  0
 27 28  3  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14750

> <plate>
PLATE 006

> <well>
B4

> <supplier_cmpd_name>
Nilvadipine

> <ctcr_id>
4100

> <supplier_cmpd_id>
.

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

> <pd_targets>
{NR1I2,CACNA1C,CACNA1D,CACNA1S,ABCB1,CACNA1F,CACNA2D1,CACNB2,CACNA2D3}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Transporter,"Auxiliary transport protein","Nuclear receptor","Voltage-gated ion channel","Primary active transporter","Calcium channel auxiliary subunit alpha2del
ta family","Calcium channel auxiliary subunit beta family","Nuclear hormone receptor subfamily 1","Voltage-gated calcium channel","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group I",
"ABCB subfamily","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels","Nuclear hormone receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","1I. Vitamin D receptor-like receptors","ABCB subfamily","Volt
age-gated calcium channels"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Developmental Biology","Neuronal System","Post-translational protein modification","Abacavir transport and metabolism","Nervous system development","Transmission 
across Chemical Synapses",SUMOylation,"Abacavir transmembrane transport","Axon guidance","Presynaptic depolarization and calcium channel opening","SUMO E3 ligases SUMOylate target proteins","NCAM sign
aling for neurite out-growth","SUMOylation of intracellular receptors","NCAM1 interactions"}

> <broad_targets>
{CACNA1C,CACNA1D}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{75530-68-6,75530686,Escor,Nivadil,Nivadipine,FR-34235,FR34235,"FK 235","FR 34235","SK&F 102,362","CL 287,389","Nilvadipine (ARC029)",FK-235,FK235,CL-287389,CL287389,C19H19N3O6,SK&F-102362,SK&F102362,
NCGC00167435-01,NCGC0016743501,"CL-287,389","CL287,389","Nilvadipinum (Latin)","Nilvadipino (Spanish)",T1422,Prestw-1154,Nilvadipine}

> <pdid>
PD000500

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4494}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 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
   -2.6029   -2.9978    0.0000 O   0  0
   -3.8983   -0.7459    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
  7  9  2  0
  6 10  2  0
 10  2  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14751

> <plate>
PLATE 006

> <well>
B5

> <supplier_cmpd_name>
Hydroxytoluic acid

> <ctcr_id>
5946

> <supplier_cmpd_id>
.

> <smiles>
Cc1cccc(C(O)=O)c1O

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

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,Transferase,"Lysine demethylase","Jumonji domain-containing"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis o
f specialized proresolving mediators (SPMs)","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Biosynthesis of D-series resolvins"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"3Methylsalicylic acid",83-40-9,83409,"2-Hydroxy-3-methylbenzoic acid","2Hydroxy3methylbenzoic acid","Hydroxytoluic acid","O-CRESOTIC ACID","OCRESOTIC ACID","2,3-Cresotic acid","2,3Cresotic acid","o-
Cresotinic acid","oCresotinic acid","2-Hydroxy-m-toluic acid","2Hydroxymtoluic acid","Benzoic acid, 2-hydroxy-3-methyl-","Benzoic acid, 2hydroxy3methyl","Cresotic acid",o-Homosali,oHomosali,T1423,2120
64,"HYDROXYTOLUIC ACID"}

> <pdid>
PD002116

> <targets>
{}

> <classes>
{antiseptic,analgesic}

> <pubchem_cids>
{6738}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 14  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
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 P   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -2.6044   -4.4969    0.0000 O   0  0
   -1.3070   -5.2494    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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14752

> <plate>
PLATE 006

> <well>
B6

> <supplier_cmpd_name>
Fosfosal

> <ctcr_id>
4012

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)c1ccccc1O[P](O)(O)=O

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

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Eraser,"Lysine demethylase","Jumonji domain-containing"}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compo
unds","Branched-chain amino acid catabolism","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{"2-(Phosphonooxy)benzoic acid","2(Phosphonooxy)benzoic acid",6064-83-1,6064831,Disdolen,"2-Carboxyphenyl phosphate","2Carboxyphenyl phosphate","Salicyl phosphate","o-Carboxyphenyl phosphate","oCarbox
yphenyl phosphate","2-Phosphonooxybenzoic acid","2Phosphonooxybenzoic acid","2-Phosphonoxybenzoic acid","2Phosphonoxybenzoic acid","Phosphonoxybenzoic acid","o-(Phosphonooxy)benzoic aci","o(Phosphonoo
xy)benzoic aci",T1427,1502012,Prestw-815,Fosfosal,FOSFOSAL}

> <pdid>
PD001434

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{3418}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 25  0  0  0  0            999 V2000
    3.6396   -8.4623    0.0000 C   0  0
    4.5250   -7.2514    0.0000 C   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4451   -1.8434    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   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
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    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 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  5  1  0
 10 11  2  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
  8 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14753

> <plate>
PLATE 006

> <well>
B7

> <supplier_cmpd_name>
Phenylbutazone

> <ctcr_id>
5085

> <supplier_cmpd_id>
.

> <smiles>
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3

> <pd_targets>
{HPGD,CYP2C9,PTGS1,PTGS2,ALDH1A1,FPR1,HSD17B10,CYP3A4,MAPT,NS1,MAPK1,NPSR1,LMNA,FFP,NAPRT,SLC22A8,PTGIS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Unclassified protein","Other nuclear protein",Transporter,"Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor",Kinase,Transfera
se,Ligase,"Electrochemical transporter","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Protein Kinase","SLC superfamily of solute carriers","Cytochrome P450 
family 8","Cytochrome P450 family 2C","N-formyl methionyl peptide receptor","Cytochrome P450 family 3A","CMGC protein kinase group","Short peptide receptor (family A GPCR)","SLC22 family of organic ca
tion and anion transporters","Cytochrome P450 family 8A","Cytochrome P450 2C9","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 8A1","CMGC protein kinas
e ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Prostaglandin synthases","CYP2 family
: drug metabolising subset","Formylpeptide receptors","CYP3 family",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","SLC22 family of organic cation and anion t
ransporters",CYP5,"CYP7 and CYP8 families","Mitogen-activated protein kinases (MAP kinases)","Organic anion transporters (OATs)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System","Immune System",Disease,"Cell Cycle","Transport of small molecules","Metabolism of lipids","Biological oxidations","Signaling by GPCR","Metabolism o
f amino acids and derivatives","Transmission across Chemical Synapses","Innate Immune System","Infectious disease",Mitotic,"Metabolism of vitamins and cofactors","SLC-mediated transmembrane transport"
,"Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","Branched-chain amino acid catabolism","Neurotransmitter receptors and pos
tsynaptic signal transmission","Fatty acid metabolism","Toll-like Receptor Cascades","Leishmania infection","M Phase","Metabolism of water-soluble vitamins and cofactors","Transport of bile salts and 
organic acids","metal ions and amine compounds","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Activation
 of NMDA receptors and postsynaptic events","Arachidonic acid metabolism","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Nicotinate m
etabolism","Organic cation/anion/zwitterion transport","Biosynthesis of DPA-derived SPMs","Biosynthesis of D-series resolvins",Xenobiotics,"Peptide ligand-binding receptors","Biosynthesis of maresins"
,"Post NMDA receptor activation events","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leishmania parasite 
infection","Mitotic Anaphase","Nicotinamide salvaging","Organic anion transport","Biosynthesis of DPAn-3 SPMs","Endogenous sterols","CYP2E1 reactions","Formyl peptide receptors bind formyl peptides an
d many other ligands","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope 
(NE) Reassembly","Sterols are 12-hydroxylated by CYP8B1","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivat
ed"}

> <broad_targets>
{PTGIS,PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor","prostanoid receptor antagonist"}

> <synonyms>
{phenylbutazone,50-33-9,50339,"4-Butyl-1,2-diphenylpyrazolidine-3,5-dione","4Butyl1,2diphenylpyrazolidine3,5dione",Butazolidine,Fenilbutazona,Phenylbutazonum,Butazolidin,Diphenylbutazone,Butapirazol,B
utapyrazole,Butacote,Butadion,Azolid,Bute,Alkabutazona,Butapirazole,Chembutazone,Fenibu,T1432,1500482,Prestw-1310,Phenylbutazone,PHENYLBUTAZONE}

> <pdid>
PD001804

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{4781}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 24  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
    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
   -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
    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
    0.2015    3.2154    0.0000 S   0  0
    1.6774    3.4832    0.0000 C   0  0
    2.3882    2.1623    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  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  2  0
 16  6  1  0
 16 11  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
  5 20  1  0
 20 21  1  0
 21  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14754

> <plate>
PLATE 006

> <well>
B8

> <supplier_cmpd_name>
Pizotifen

> <ctcr_id>
11092

> <supplier_cmpd_id>
.

> <smiles>
CN1CCC(=C2c3c(CCc4ccccc24)scc3)CC1

> <pd_targets>
{MAPT,MAPK1,KMT2A,MEN1,HTR1A,DRD2,ADRA1A,ADRA1B,ADRA1D,LMNA,HTR2B,CHRM1,HTR2C,HTR2A,HTR7,CHRM2,CHRM3,HTR1B,HTR1D,HRH1,ADRA2A,ADRA2B,ADRA2C}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Epigenetic regulator","Membrane receptor","Other nuclear protein",Kinase,Reader,"Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Small molecule re
ceptor (family A GPCR)","CMGC protein kinase group","Monoamine receptor","CMGC protein kinase MAPK family","Serotonin receptor","Dopamine receptor","Adrenergic receptor","Acetylcholine receptor","Hist
amine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","Dopamine receptors","Acetylcholine receptors (m
uscarinic)","Histamine receptors",Adrenoceptors,"Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Immune System","Signal Transduction","Cell Cycle",Disease,"Transmission across Chemical Synapses","Innate Immune System","Signaling by GPCR",Mitotic,"Infectious disease","Neurotran
smitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","GPCR ligand binding","M Phase","Leishmania infection","Activation of NMDA receptors and postsynaptic events","Tol
l Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Post NMDA receptor activation events","MyD88 cascad
e initiated on plasma membrane","Amine ligand-binding receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Activation of AMPK downstream of NMDARs","MAP 
kinase activation","Serotonin receptors","Dopamine receptors","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histami
ne receptors",Adrenoceptors,"MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HTR1A,HTR2A,HTR2C}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{Pizotifen,PIZOTYLINE,15574-96-6,15574966,"15574 96 6",Sandomigran,Litec,Sandomygran,Pizotifenum,Pizotifene,Pizotifeno,"BC 105",BC-105,BC105,"Pizotyline (USAN)",Pizotifan,UNII-0BY8440V3N,UNII0BY8440V3
N,"UNII 0BY8440V3N",CHEBI:50212,0BY8440V3N,Pi,T1442}

> <pdid>
PD012413

> <targets>
{5-HT}

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

> <pubchem_cids>
{27400}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14755

> <plate>
PLATE 006

> <well>
B9

> <supplier_cmpd_name>
Memantine hydrochloride

> <ctcr_id>
11093

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  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
   -3.8971   -0.7500    0.0000 C   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 N   0  0
   -5.2059   -5.9988    0.0000 C   0  0
   -6.5036   -5.2465    0.0000 C   0  0
   -5.2089   -7.4988    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  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
 14 16  2  0
 10 17  1  0
 17  6  1  0
 17 18  2  0
 18  3  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14756

> <plate>
PLATE 006

> <well>
B10

> <supplier_cmpd_name>
Agomelatine

> <ctcr_id>
320

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc2cccc(CCNC(C)=O)c2c1

> <pd_targets>
{MTNR1A,MTNR1B,HTR2B,HTR2C,HTR2A}

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

> <pathway_chembl>
{Receptors,"Catalytic receptors","G protein-coupled receptors","Receptor guanylyl cyclase (RGC) family","Melatonin receptors","5-Hydroxytryptamine receptors","Nitric oxide (NO)-sensitive (soluble) gua
nylyl cyclase"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","GPCR ligand binding","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","S
erotonin receptors"}

> <broad_targets>
{HTR2A,HTR2B,HTR2C,MTNR1A,MTNR1B}

> <broad_moa>
{"melatonin receptor agonist","serotonin receptor antagonist"}

> <synonyms>
{Agomelatine,138112-76-2,138112762,Valdoxan,Thymanax,N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide,N(2(7Methoxynaphthalen1yl)ethyl)acetamide,N-(2-(7-methoxynaphthalen-1-yl)ethyl)acetamide,N(2(7methox
ynaphthalen1yl)ethyl)acetamide,S20098,Melitor,S-20098,AGO-178,AGO178,"Acetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-","Acetamide, N(2(7methoxy1naphthalenyl)ethyl)","S 20098",N-(2-(7-Methoxyna,N(2(7
Methoxyna,T1445,S1243}

> <pdid>
PD009296

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{82148}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 26  0  0  0  0            999 V2000
   10.1943   -0.3779    0.0000 H   0  3
    7.6943   -0.3779    0.0000 Cl  0  5
    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 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 O   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
   -2.6071    5.9984    0.0000 C   0  0
   -0.0093    6.0025    0.0000 C   0  0
   -1.2990    0.7500    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
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1887   -6.0105    0.0000 C   0  0
   -3.8883   -6.7578    0.0000 C   0  0
   -2.5908   -6.0056    0.0000 C   0  0
  3  4  1  0
  4  5  1  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  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  2  0
 18 19  1  0
 19 20  2  0
 20  9  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14757

> <plate>
PLATE 006

> <well>
B11

> <supplier_cmpd_name>
Bambuterol hydrochloride

> <ctcr_id>
4789

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C

> <pd_targets>
{AMPC,BCHE,ACHE,CYP2D6,ADRB2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D","Monoamin
e receptor","Cytochrome P450 2D6","Adrenergic receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Acetylcholine turnover","Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset",Adrenoceptors}

> <pathway_reactome>
{Metabolism,Disease,"Metabolism of lipids","Biological oxidations","Infectious disease","Phospholipid metabolism","Phase I - Functionalization of compounds","Leishmania infection","Glycerophospholipid
 biosynthesis","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Synthesis of PC",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infectio
n","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRB2,BCHE}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{"BAMBUTEROL HYDROCHLORIDE",81732-46-9,81732469,"Bambuterol HCl","Bambuterol (hydrochloride)",CHEBI:59167,MFCD03427293,DSSTox_CID_25515,DSSToxCID25515,DSSTox-CID-25515,"DSSTox CID 25515",DSSTox_RID_80
925,DSSToxRID80925,DSSTox-RID-80925,"DSSTox RID 80925",DSSTox_GSID_45515,DSSToxGSID45515,DSSTox-GSID-45515,"DSSTox GSID 45515","Bambuterol-d9 Hydrochloride","Bambuterold9 Hydrochloride","(+/-)-Bambute
rol hydrochloride;KWD-2183 hydrochloride","(+/)Bambuterol hydrochloride;KWD2183 hydrochloride",Pr,T1446,S4277,1505173,Prestw-361,"Bambuterol hydrochloride"}

> <pdid>
PD009511

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"beta adrenergic agonist",bronchodilator,"cholinesterase inhibitor","GPCR & G Protein"}

> <pubchem_cids>
{54765,57515921}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 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
   -1.4470    5.2297    0.0000 S   0  0
   -2.9153    5.5365    0.0000 C   0  0
   -3.6607    4.2349    0.0000 C   0  0
   -2.6532    3.1236    0.0000 N   0  0
   -3.5322    6.9018    0.0000 C   0  0
   -2.6569    8.1199    0.0000 O   0  0
   -5.0256    7.0513    0.0000 N   0  0
   -5.6437    8.4190    0.0000 C   0  0
   -7.1360    8.5706    0.0000 C   0  0
   -8.0134    7.3540    0.0000 C   0  0
   -7.7509    9.9388    0.0000 C   0  0
   -6.8735   11.1554    0.0000 C   0  0
   -5.3812   11.0039    0.0000 C   0  0
   -4.7663    9.6357    0.0000 C   0  0
   -3.2739    9.4842    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 N   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
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.7833   -6.0153    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  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
  9 10  1  0
 10  6  2  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
  4 22  2  0
 22 23  1  0
 23 24  2  0
 24  2  1  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
 28 32  1  0
 32 33  1  0
 33 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14758

> <plate>
PLATE 006

> <well>
C2

> <supplier_cmpd_name>
Dasatinib

> <ctcr_id>
6468

> <supplier_cmpd_id>
.

> <smiles>
Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4

> <pd_targets>
{EPHB6,ERBB4,LCK,SRC,ABL1,BCR,BTK,EPHA2,CSK,CSNK1E,EPHB1,EPHB4,TUBA1A,RAF1,RET,RIPK2,PDGFRA,MAP4K3,BLK,MAP4K4,BMX,MAP4K2,TESK1,EPHA1,EGFR,ERBB2,FGFR1,KIT,TYK2,BMPR1B,PLK4,LIMK1,LIMK2,MAP2K1,SIK2,ACVR2
A,GAK,DDR2,IRAK4,ACVRL1,COQ8A,TAOK2,TAOK3,CDPK1,DYRK3,MAPK14,MAP4K1,PDGFRB,SLK,HTR2A,BRAF,FGR,FGFR2,NLK,FLT3,KCNH2,NORA,EPHB3,WEE2,JAK2,STK4,STK10,DDR1,STK36,EPHA8,FLT1,SBK1,TNIK,TXK,EPHB2,MINK1,MAPK1
1,ACVR1B,ACVR1,MAP4K5,TEC,DMPK,REP,KDR,FRK,WEE1,MAP3K20,TGFBR1,PTK6,SIK3,YES1,MAP3K19,MAP3K7,NEK11,MAPK12,MAPK13,HCK,JAK3,CDC42BPA,AURKA,FGFR3,MAP3K3,CYP3A4,STK26,ABL2,SIK1,SRMS,SYK,EIF2AK4,MAP3K13,PI
K3CA,PKMYT1,CSF1R,EPHA4,STK25,LYN,MAP2K2,CDC42BPB,TGFBR2,CDC42BPG,ACVR2B,EPHA6,MAP2K5,TNK2,PIK3CD,MTOR,MAP3K4,ULK3,ERBB3,MYLK2,FYN,TNNI3K,TAOK1,EPHA5,NEK2,AXL,VRK2,HTT,AURKB,EPHA3,PKN2,FES,STK35,MAP3K
10,BMPR1A,MAP3K2,ITK,ABCB11,MYT1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ABCC4,SCN5A,STAT5B}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Structural protein","Membrane receptor","Ion channel",Transporter,"Transcription factor",Kinase,"Family A G protein-coupled receptor","Voltage-gated ion channel","Cytoc
hrome P450",Transferase,"Primary active transporter","Protein Kinase","Small molecule receptor (family A GPCR)","Potassium channels","Cytochrome P450 family 3","ATP-binding cassette","Voltage-gated ca
lcium channel","Voltage-gated sodium channel","TK protein kinase group","Atypical protein kinase group","CK1 protein kinase group","TKL protein kinase group","STE protein kinase group","Other protein 
kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Voltage-gated potassium channel","AGC protein kinase group","Cytochrome P450 family 3A","ABCB subfamily","AB
CC subfamily","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Atypical protein kinase BCR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Tec family",
"Tyrosine protein kinase Eph family","Tyrosine protein kinase Csk family","CK1 protein kinase CK1 family","TKL protein kinase RAF family","Tyrosine protein kinase Ret family","TKL protein kinase RIPK 
family","Tyrosine protein kinase PDGFR family","STE protein kinase STE20 family","TKL protein kinase LISK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase JakA family","TKL prote
in kinase STKR family","Other protein kinase PLK family","STE protein kinase STE7 family","CAMK protein kinase CAMK1 family","Other protein kinase NAK family","Tyrosine protein kinase DDR family","TKL
 protein kinase IRAK family","CMGC protein kinase DYRK family","CMGC protein kinase MAPK family","Serotonin receptor","Other protein kinase WEE family","Other protein kinase ULK family","Tyrosine prot
ein kinase VEGFR family","Other protein kinase NKF1 family","AGC protein kinase DMPK family","TKL protein kinase MLK family","STE protein kinase STE11 family","Other protein kinase NEK family","Other 
protein kinase AUR family","Cytochrome P450 3A4","Tyrosine protein kinase Syk family","Other protein kinase PEK family","Tyrosine protein kinase Ack family","Atypical protein kinase PIKK family","CAMK
 protein kinase MLCK family","Tyrosine protein kinase Axl family","AGC protein kinase PKN family","Tyrosine protein kinase Fer family","Other protein kinase NKF4 family","STE protein kinase KHS subfam
ily","STE protein kinase MSN subfamily","TKL protein kinase TESK subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase QIK subfamily","TKL prot
ein kinase STKR Type 2 subfamily","STE protein kinase TAO subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase p38 subfamily","STE protein kinase SLK subfamily","CMGC protein kinase n
mo subfamily","Other protein kinase WEE1","STE protein kinase MST subfamily","TKL protein kinase STKR1","AGC protein kinase GEK subfamily","TKL protein kinase MLK subfamily","TKL protein kinase TAK1 s
ubfamily","Other protein kinase Nek11","STE protein kinase MEKK2","STE protein kinase YSK subfamily","Tyrosine protein kinase Srm","Other protein kinase GCN2 subfamily","TKL protein kinase LZK subfami
ly","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA","TKL protein kinase HH498 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Ion channels",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"G protein-coupled receptors","Voltage-gated ion channels","Anti-infective 
targets","Cytochrome P450","ATP-binding cassette transporter family","Receptor kinases","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmo
dulin-dependent protein kinases",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","Potassium channels","AGC: Containing PKA",PKG,"PKC families","Viral protein t
argets","CYP3 family","Lipid modifying kinases","ABCB subfamily","ABCC subfamily","Voltage-gated sodium channels","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","TKL: Tyrosine kinase-like","STE2
0 family","Other protein kinases","STE7 family","CAMK-like (CAMKL) family","ABC1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Mitogen-activated protein kinas
es (MAP kinases)","Voltage-gated potassium channels","DMPK family","Coronavirus (CoV) proteins","STE11 family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-
related kinases (PIKK) family","Myosin Light Chain Kinase (MLCK) family","Vaccina related kinase (VRK) family","Protein kinase N (PKN) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine
 kinases (nRTKs)","RAF family","Receptor interacting protein kinase (RIPK) family","KHS subfamily","MSN subfamily","LIM domain kinase (LISK) family","Receptor serine/threonine kinase (RSTK) family","P
olo-like kinase (PLK) family","QIK subfamily","Numb-associated kinase (NAK) family","Interleukin-1 receptor-associated kinase (IRAK) family","ABC1-B subfamily","TAO subfamily","Dyrk2 subfamily","p38 s
ubfamily","SLK subfamily","nmo subfamily","WEE family","MST subfamily","Unc-51-like kinase (ULK) family","NKF1 family","GEK subfamily","Mixed Lineage Kinase (MLK) family","STE20 subfamily","NIMA (neve
r in mitosis gene a)- related kinase (NEK) family","Aurora kinase (Aur) family","YSK subfamily","PEK family","FRAP subfamily","NKF4 family","Type XIII RTKs: Ephrin receptor family","Type I RTKs: ErbB 
(epidermal growth factor) receptor family","Src family","Abl family","Tec family","Csk family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TESK subfamily","Type V RTKs
: FGF (fibroblast growth factor) receptor family","Janus kinase (JakA) family","Type I receptor serine/threonine kinases","LIMK subfamily","Type II receptor serine/threonine kinases","Type XVI RTKs: D
DR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfamily","TAK1 subfamily","Syk family","GCN2 subfamily","LZK subfamily","Ack family","HH
498 subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Fer family"}

> <pathway_reactome>
{"Developmental Biology","Neuronal System",Disease,"Signal Transduction","Cell Cycle","Immune System","Gene expression (Transcription)","Cellular responses to external stimuli",Metabolism,"Cell-Cell c
ommunication","Vesicle-mediated transport","Extracellular matrix organization","Muscle contraction","Programmed Cell Death","Circadian Clock",Hemostasis,"Nervous system development","Transmission acro
ss Chemical Synapses","Infectious disease","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"MAPK family signaling ca
scades","Innate Immune System","RNA Polymerase II Transcription","Cellular responses to stress","Metabolism of lipids","Cell junction organization","Signaling by GPCR","Cytokine Signaling in Immune sy
stem","Signaling by TGFB family members","Signaling by NODAL","Membrane Trafficking","Non-integrin membrane-ECM interactions","Intracellular signaling by second messengers","Signaling by WNT","Cardiac
 conduction","Signaling by Hippo","Cell Cycle Checkpoints",Apoptosis,"Signaling by Non-Receptor Tyrosine Kinases","Signaling by Hedgehog","Signaling by Rho GTPases","Adaptive Immune System","Platelet 
activation","signaling and aggregation","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Signaling by NTRKs","Leishmania infection","Oncogenic MAPK si
gnaling","Mitotic G2-G2/M phases","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","Signaling by PDGFR in disease","Generic Transcription Pathway","Cellular Senescence","Phospholipid metabolism",
"Cell-extracellular matrix interactions","GPCR downstream signalling","Signaling by FGFR in disease","Signaling by KIT in disease","Interferon Signaling","Signaling by BMP","Regulation of signaling by
 NODAL","trans-Golgi Network Vesicle Budding","PIP3 activates AKT signaling","GPCR ligand binding","Beta-catenin independent WNT signaling","Signaling by Insulin receptor","Phase 3 - rapid repolarisat
ion","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Signaling by VEGF","Fc epsilon receptor (FCERI) signaling","Signaling by Interleukins","Ion homeostasis","SARS-CoV Infections","
G2/M Checkpoints","Signaling by TGF-beta Receptor Complex in Cancer","Biosynthesis of specialized proresolving mediators (SPMs)","Apoptotic execution phase","Signaling by PTK6","Response of EIF2AK4 (G
CN2) to amino acid deficiency","Hedgehog 'on' state","M Phase","Regulation of mitotic cell cycle","RHO GTPase Effectors","TCR signaling","Metabolism of steroids","Response to elevated platelet cytosol
ic Ca2+","EPH-Ephrin signaling","Activation of NMDA receptors and postsynaptic events","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","Parasite infection","Signaling by RAS mutants","G
2/M Transition","RAF/MAP kinase cascade","RET signaling","Toll Like Receptor 5 (TLR5) Cascade","Drug resistance of PDGFR mutants","Transcriptional regulation by RUNX1","Oxidative Stress Induced Senesc
ence","PI Metabolism","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","G alpha (q) signalling events","Semaphorin interactions","Signaling by FGFR1 in disease","Dr
ug resistance of KIT mutants","Interferon alpha/beta signaling","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 2 (TLR2) Cascade","Negative regulation of the PI3K/AKT network","Class A/1 (Rh
odopsin-like receptors)","Leishmania parasite growth and survival","Signaling by FGFR2 in disease","Ca2+ pathway","Insulin receptor signalling cascade","G1 Phase","VEGF ligand-receptor interactions","
FCERI mediated Ca+2 mobilization",Interleukin-3,"Interleukin-5 and GM-CSF signaling","SARS-CoV-1 Infection","VEGFA-VEGFR2 Pathway","PTEN Regulation","G2/M DNA damage checkpoint","Loss of Function of S
MAD2/3 in Cancer","Toll Like Receptor 4 (TLR4) Cascade","Interleukin-2 family signaling","Transcriptional Regulation by TP53","Signaling by FGFR3 in disease","Interleukin-1 family signaling","Biosynth
esis of DHA-derived SPMs","Apoptotic cleavage of cellular proteins","Signaling by ROBO receptors","PTK6 Down-Regulation","Transcriptional Regulation by VENTX","Mitotic Metaphase and Anaphase","APC/C-m
ediated degradation of cell cycle proteins","Transcriptional Regulation by MECP2","RHO GTPases activate PKNs","Generation of second messenger molecules","Bile acid and bile salt metabolism","Platelet 
degranulation","L1CAM interactions","EPHB-mediated forward signaling","Post NMDA receptor activation events","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","Leish
mania phagocytosis","EPHA-mediated growth cone collapse","Signaling downstream of RAS mutants","Centrosome maturation","Negative regulation of MAPK pathway","MyD88 cascade initiated on plasma membrane
","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PIPs at the plasma membrane","Gastrin-CREB signalling pathway via PKC and MAPK","S
ema4D in semaphorin signaling","FGFR1 mutant receptor activation","Dasatinib-resistant KIT mutants","Regulation of IFNA signaling","Toll Like Receptor TLR6:TLR2 Cascade",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","FGFR2 mutant receptor activation","IRS-mediated signalling","Cyclin D associat
ed events in G1","VEGF binds to VEGFR leading to receptor dimerization","SARS-CoV-1 Genome Replication and Transcription","VEGFR2 mediated cell proliferation","Regulation of PTEN stability and activit
y","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","SMAD2/3 Phosphorylation Motif Mutants in Cancer","MyD88-independent TLR4 cascade","Interleukin-15 signaling","Regulation of TP53 Ac
tivity","Signaling by FGFR3 point mutants in cancer","Interleukin-1 signaling","Biosynthesis of maresins","Role of ABL in ROBO-SLIT signaling","Cyclin A/B1/B2 associated events during G2/M transition"
,"Signalling to ERK5","Interleukin receptor SHC signaling","Mitotic Anaphase","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of MECP2 expression and activit
y","CRMPs in Sema3A signaling","Synthesis of bile acids and bile salts","Interaction between L1 and Ankyrins","Long-term potentiation","Nef-mediates down modulation of cell surface receptors by recrui
ting them to clathrin adapters","Signalling to RAS","FCGR3A-mediated phagocytosis","Loss of proteins required for interphase microtubule organization from the centrosome","Negative feedback regulation
 of MAPK pathway","MAP kinase activation","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Signaling by activated point mutants of FGFR1","Prolonged ERK acti
vation events","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Serotonin receptors","FCGR3A-mediated IL10 synthesis","Activated point mutants of FGFR2","PI3K Cascade","Replication of the SARS
-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","Regulation of TP53 Activity through Phosphorylation","FGFR3 mutant receptor activation","Biosynthesis of maresin-li
ke SPMs","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","Nuclear
 Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nef Mediated CD4 Down-regulation","p38MAPK events","Loss of Nlp from mitotic centrosomes","activated 
TAK1 mediates p38 MAPK activation","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 co
mplex","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Initi
ation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{ABL1,ABL2,BLK,EPHA2,FGR,FRK,FYN,HCK,KIT,LCK,LYN,PDGFRB,SRC,SRMS,STAT5B,YES1}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","ephrin inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","SRC inhibitor","tyrosine kinase inhibitor"}

> <synonyms>
{Dasatinib,302962-49-8,302962498,Sprycel,BMS-354825,BMS354825,"BMS 354825","Dasatinib anhydrous","Dasatinib (anhydrous)","Dasatinib (BMS-354825)","Dasatinib (BMS354825)","anh. dasatinib",UNII-X78UG0A0
RN,UNIIX78UG0A0RN,"anhydrous dasatinib","dasatinib (anh.)",CHEMBL1421,X78UG0A0RN,CHEBI:49375,NSC732,T1448,T1448L,732517,S1021,"NSC 732517","Dasatinib monohydrate",dasatinib,DASATINIB}

> <pdid>
PD003446

> <targets>
{Abl/Src,c-Kit,Bcr-Abl,Src-bcr-Abl,SRC,Src,ABL,PDGFR,Apoptosis,Autophagy}

> <classes>
{BCR/ABL/Src inhibitor,Angiogenesis,Apoptosis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{3062316}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
    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
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 O   0  0
    5.1253   -4.3743    0.0000 C   0  0
    6.5937   -4.6845    0.0000 C   0  0
    7.0600   -6.1102    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 N   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 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 14 16  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14759

> <plate>
PLATE 006

> <well>
C3

> <supplier_cmpd_name>
Aciclovir

> <ctcr_id>
11095

> <supplier_cmpd_id>
.

> <smiles>
c12c(ncn1COCCO)c(=O)[nH]c(n2)N

> <pd_targets>
{PUNA,HBB,TK1,HSD17B10,PNP,TSHR,USP2,BLM,RECQL}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Membrane receptor",Transferase,Oxidoreductase,"Family A G protein-coupled receptor",Protease,"Peptide receptor (family A GPCR)","Cysteine protease","Glycohormone receptor",
"Cysteine protease CA clan","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,Receptors,"2.4.2.1 Purine-nucleoside phosphorylase","G protein-coupled receptors","Peptidases and proteinases","Glycoprotein hormone receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-s
pecific protease"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Metabolism,Disease,"Gene expression (Transcription)","DNA Repair","Innate Immune System",Mitotic,"Metabolism of amino acids and derivatives","Metabolism of nucleotides","
Infectious disease","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Neutrophil degranulation","Mitotic G1 phase and G1/S transition","Branched-chain amino acid catabolism","Nucleob
ase catabolism","Leishmania infection","Generic Transcription Pathway","Homology Directed Repair","G1/S Transition","Purine catabolism","Leishmania parasite growth and survival","Transcriptional Regul
ation by TP53","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S-Specific Transcription","Anti-inflammatory response favouring Leishmania parasite infection","Regulat
ion of TP53 Activity","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and
 Strand Exchange","Regulation of TP53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Acyclovir & Pluronic F-68","Acyclovir & Pluronic F68",Cyclovir,Poviral,Sitavir,acyclovir,Aciclovir,Acycloguanosine,59277-89-3,59277893,Zovirax,Vipral,Virorax,Wellcome-248U,Wellcome248U,9-((2-Hydroxy
ethoxy)methyl)guanine,9((2Hydroxyethoxy)methyl)guanine,Aciclovirum,Zovir,2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one,2Amino9((2hydroxyethoxy)methyl)1Hpurin6(9H)one,T1454}

> <pdid>
PD000980

> <targets>
{"DNA synthesis"}

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

> <pubchem_cids>
{135398513}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14760

> <plate>
PLATE 006

> <well>
C4

> <supplier_cmpd_name>
Nialamide

> <ctcr_id>
2967

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 21  0  0  1  0            999 V2000
   -1.2969  -10.5958    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.2256   -6.6258    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  2  0  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
    1.2990    0.7500    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 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  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 14  1  0
 18 19  2  0
 19  8  1  0
 19 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14761

> <plate>
PLATE 006

> <well>
C5

> <supplier_cmpd_name>
Ramelteon

> <ctcr_id>
4629

> <supplier_cmpd_id>
.

> <smiles>
CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12

> <pd_targets>
{MTNR1A,ABCB11,MTNR1B}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,Enzyme,"Family A G protein-coupled receptor","Primary active transporter",Protease,"Small molecule receptor (family A GPCR)","ATP-binding cassette","Cysteine protease"
,"Monoamine-derivative receptor (family A GPCR)","ABCB subfamily","Cysteine protease CA clan","Melatonin receptor","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Melatonin receptors","ABCB subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR downstream signalling","Metabolism of steroids","G alpha (i) signalling events","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>
{MTNR1A,MTNR1B}

> <broad_moa>
{"melatonin receptor agonist"}

> <synonyms>
{Ramelteon,196597-26-9,196597269,Rozerem,TAK-375,TAK375,"(S)-N-(2-(1,6,7,8-tetrahydro-2H-indeno-(5,4-b)furan-8-yl)ethyl)propionamide","(S)N(2(1,6,7,8tetrahydro2Hindeno(5,4b)furan8yl)ethyl)propionamide
",UNII-901AS54I69,UNII901AS54I69,"(S)-N-(2-(1,6,7,8-tetrahydro-2H-indeno(5,4-b)furan-8-yl)ethyl)propionamide",CHEMBL1218,901AS54I69,N-(2-(,N(2(,T1463,S1259,1505817,RAMELTEON}

> <pdid>
PD000712

> <targets>
{Others}

> <classes>
{"melatonin receptor agonist","GPCR & G Protein"}

> <pubchem_cids>
{208902}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14762

> <plate>
PLATE 006

> <well>
C6

> <supplier_cmpd_name>
Entacapone

> <ctcr_id>
3223

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14763

> <plate>
PLATE 006

> <well>
C7

> <supplier_cmpd_name>
Acemetacin

> <ctcr_id>
6629

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 23  0  0  0  0            999 V2000
    8.9632    0.7733    0.0000 Cl  0  0
    6.4625    6.7757    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 N   0  0
    6.4611    3.7714    0.0000 C   0  0
    6.4588    2.2714    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 O   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.8615   -0.7286    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
    1.2628   -2.2303    0.0000 C   0  0
    2.5430   -3.0120    0.0000 C   0  0
    2.5063   -4.5115    0.0000 C   0  0
    1.1893   -5.2294    0.0000 C   0  0
   -0.0910   -4.4478    0.0000 C   0  0
   -0.0543   -2.9483    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  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 12  1  0
 12 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_L2600_Neuronal signaling compound library

> <id>
14764

> <plate>
PLATE 006

> <well>
C8

> <supplier_cmpd_name>
Dicyclomine hydrochloride

> <ctcr_id>
11097

> <supplier_cmpd_id>
.

> <smiles>
Cl.CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1

> <pd_targets>
{TSHR,THPO,CYP3A4,MAPK1,KMT2A,MEN1,NPSR1,CHRM2,CHRM1,CHRM3,LMNA,CYP1A2,CHRM4,CYP2D6,SCN1A,SCN2A,SCN3A,ABCB11,HSD17B10,TDP1,PMP22,DRD3,HTR2A,HTR2C,HTR6,SIGMAR1,KCNH2,HRH2,CHRM5,HTR2B}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Enzyme,"Epigenetic regulator","Other nuclear protein","Ion channel",Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Kinase,Reader,"Volta
ge-gated ion channel","Primary active transporter",Oxidoreductase,Hydrolase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Protein Kinase",Bromodomain,"Small molecule receptor (family 
A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2","Voltage-gated sodium channel","ATP-binding cassette","Potassium channels","Glycohormone receptor","Cytochrome P450 family 3A","CMGC prot
ein kinase group","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2D","ABCB subfamily","Voltage-gated potassium channel","Cytochrome P
450 3A4","CMGC protein kinase MAPK family","Neuropeptide receptor","Acetylcholine receptor","Cytochrome P450 1A1","Cytochrome P450 2D6","Dopamine receptor","Serotonin receptor","Histamine receptor","C
MGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Ion channels","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Sigma receptors
","Voltage-gated ion channels","Glycoprotein hormone receptors","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","CYP1 fam
ily","CYP2 family: drug metabolising subset","ABCB subfamily","Dopamine receptors","5-Hydroxytryptamine receptors","Potassium channels","Histamine receptors","Mitogen-activated protein kinases (MAP ki
nases)","Voltage-gated potassium channels","ERK subfamily"}

> <pathway_reactome>
{Disease,Hemostasis,Metabolism,"Immune System","Signal Transduction","Cell Cycle","DNA Repair","Developmental Biology","Muscle contraction","Infectious disease","Platelet activation","signaling and ag
gregation","Metabolism of lipids","Innate Immune System","Signaling by GPCR",Mitotic,"Biological oxidations","Metabolism of amino acids and derivatives","DNA Double-Strand Break Repair","Nervous syste
m development","Cardiac conduction","Leishmania infection","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","GPCR ligan
d binding","M Phase","Phase I - Functionalization of compounds","Metabolism of steroids","Branched-chain amino acid catabolism","Nonhomologous End-Joining (NHEJ)","EGR2 and SOX10-mediated initiation o
f Schwann cell myelination","SARS-CoV Infections","Phase 3 - rapid repolarisation","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","C
lass A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt metabolism","Potential therapeutics for SARS","Anti-inflam
matory response favouring Leishmania parasite infection","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","Mitotic Anaphase",Xenobiotics,"Synthe
sis of bile acids and bile salts","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","MAP kinase activation","Muscarinic acetylcholine receptors","Nuclear En
velope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Dopamine receptors
","Serotonin receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Dicyclomine hydrochloride","Dicyclomine Hcl",67-92-5,67925,"67 92 5","Dicycloverine hydrochloride",Procyclomin,Bentomine,"Dicyclomine (hydrochloride)",Mamiesan,Merbentyl,Sawamin,Atumin,Dyspas,Oxityl
-P,OxitylP,"Oxityl P","Diocyl hydrochloride","Wyovin hydrochlor",T1460}

> <pdid>
PD009709

> <targets>
{mAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{441344}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 23  0  0  1  0            999 V2000
    1.2844    3.7485    0.0000 C   0  0
    2.5857    3.0025    0.0000 N   0  0
    2.5914    1.5017    0.0000 C   0  0
    3.8934    0.7553    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4978    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
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2003   -1.4933    0.0000 C   0  0
    5.3453   -2.9734    0.0000 S   0  0
    6.8141   -3.2782    0.0000 C   0  0
    7.5577   -1.9755    0.0000 C   0  0
    6.5486   -0.8657    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  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 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14765

> <plate>
PLATE 006

> <well>
C9

> <supplier_cmpd_name>
Duloxetine hydrochloride

> <ctcr_id>
1567

> <supplier_cmpd_id>
.

> <smiles>
CNCC[C@H](Oc1cccc2ccccc12)c3sccc3

> <pd_targets>
{HTR2A,KMT2A,HTR6,CYP1A2,CYP3A4,SLC6A2,SLC6A3,SLC6A4,NET,HTT,GAA,CYP2C9,HTR2C,CYP2D6,SHMT2,CYP2C19,KCNH2,CACNA1C,CACNA1D,CACNA1F,CACNA1S,KCND3,SCN5A,KCNE1,KCNQ1}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator",Enzyme,Transporter,"Unclassified protein","Ion channel","Family A G protein-coupled receptor",Reader,"Cytochrome P450","Electrochemical transporter",Hydrola
se,Transferase,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 3","SLC superfamily of solute carriers","Cytochrome 
P450 family 2","Potassium channels","Voltage-gated calcium channel","Voltage-gated sodium channel","Monoamine receptor","Cytochrome P450 family 1A","Cytochrome P450 family 3A","SLC06 neurotransmitter 
transporter family","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Voltage-gated potassium channel","Serotonin receptor","Cytochrome P450 1A1","Cytochrome P450 3A4","Cytochrome P450 2C9","Cy
tochrome P450 2D6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","SLC superfamily of solute carriers","3.2.1.- Glycosidases","Voltage-gated 
ion channels","5-Hydroxytryptamine receptors","2.1.1.43 Histone methyltransferases (HMTs)","CYP1 family","CYP3 family","SLC6 neurotransmitter transporter family","CYP2 family: drug metabolising subset
","Potassium channels","Voltage-gated calcium channels","Voltage-gated sodium channels","Monoamine transporter subfamily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,Metabolism,"Neuronal System","Muscle contraction","Developmental Biology","Signaling by GPCR","RNA Polymerase II Transcription","Infect
ious disease","Biological oxidations","Metabolism of lipids","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Diseases of metabolism","Metabolism of vitamins and cofa
ctors","Cardiac conduction","Nervous system development","GPCR ligand binding","Generic Transcription Pathway","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specia
lized proresolving mediators (SPMs)","SLC transporter disorders","Neurotransmitter clearance","Diseases of carbohydrate metabolism","Metabolism of water-soluble vitamins and cofactors","Phase 3 - rapi
d repolarisation","Axon guidance","Phase 1 - inactivation of fast Na+ channels","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX1","Leishmania parasite growth and survival","
Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)
","Serotonin clearance from the synaptic cleft","Transcriptional Regulation by MECP2","Glycogen storage diseases","Metabolism of folate and pterines","NCAM signaling for neurite out-growth","L1CAM int
eractions","Amine ligand-binding receptors","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory response favouring Leishmania parasite infection"
,Xenobiotics,"Biosynthesis of maresins","Regulation of MECP2 expression and activity","Glycogen storage disease type II (GAA)","NCAM1 interactions","Interaction between L1 and Ankyrins","Serotonin rec
eptors","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","CYP2E1 reactions"}

> <broad_targets>
{HTR2A,HTR2C,HTR6,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"norepinephrine reuptake inhibitor","serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{methyl((3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl)amine,methyl((3S)3(naphthalen1yloxy)3(thiophen2yl)propyl)amine,duloxetine,116539-59-4,116539594,(S)-Duloxetine,(S)Duloxetine,Cymbalta,Yentre
ve,(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine,(S)NMethyl3(naphthalen1yloxy)3(thiophen2yl)propan1amine,136434-34-9,136434349,"LY 248686",UNII-O5TNM5N07U,UNIIO5TNM5N07U,Ariclaim
,Xeri,T1471,SAM001247059,"Duloxetine hydrochloride",CPD000449282}

> <pdid>
PD003013

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60835}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 33  0  0  1  0            999 V2000
    7.9729    1.2121    0.0000 Cl  0  5
    2.9938   -0.6197    0.0000 O   0  0
    2.7799    0.8649    0.0000 C   0  0
    1.3863    1.4219    0.0000 C   0  0
    1.1724    2.9066    0.0000 O   0  0
    0.2065    0.4943    0.0000 O   0  0
   -1.1871    1.0507    0.0000 C   0  0  1  0  0  0
   -2.3904   -0.0332    0.0000 C   0  0
   -3.7811    0.4730    0.0000 C   0  0  1  0  0  0
   -2.5225    1.0365    0.0000 C   0  0
   -2.0813    2.2487    0.0000 C   0  0
   -2.7653    3.2639    0.0000 C   0  0  1  0  0  0
   -1.3746    2.7577    0.0000 C   0  0
   -3.9686    2.0630    0.0000 N   0  3
   -5.2189    0.9963    0.0000 C   0  0
   -6.2353    2.0048    0.0000 C   0  0
   -5.6299    3.6680    0.0000 C   0  0
   -4.2031    3.7872    0.0000 C   0  0
    3.9597    1.7926    0.0000 C   0  0
    5.3522    1.2350    0.0000 C   0  0
    6.5314    2.1622    0.0000 C   0  0
    6.3180    3.6469    0.0000 C   0  0
    4.9255    4.2045    0.0000 C   0  0
    3.7463    3.2774    0.0000 C   0  0
    1.6006   -0.0632    0.0000 C   0  0
    2.3096   -1.3851    0.0000 C   0  0
    1.5193   -2.6601    0.0000 C   0  0
    0.0200   -2.6131    0.0000 C   0  0
   -0.6889   -1.2912    0.0000 C   0  0
    0.1014   -0.0163    0.0000 C   0  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
  9  8  1  6
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13  7  1  0
 12 14  1  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  3 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
  3 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  CHG  2   1  -1  14   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14766

> <plate>
PLATE 006

> <well>
C10

> <supplier_cmpd_name>
Trospium chloride

> <ctcr_id>
7519

> <supplier_cmpd_id>
.

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

> <pd_targets>
{CHRM1,CHRM2,CHRM3}

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

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

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

> <broad_targets>
{CHRM1}

> <broad_moa>
{"acetylcholine receptor antagonist"}

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

> <pdid>
PD010171

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{5284631}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 36 36  0  0  0  0            999 V2000
   15.5002   -7.5017    0.0000 Br  0  5
   12.9995   -1.4792    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   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 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 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
   -1.3040   -9.7511    0.0000 C   0  0
   -2.6017  -10.5034    0.0000 O   0  0
   -0.0032  -10.4997    0.0000 O   0  0
   -0.0001  -12.0006    0.0000 C   0  0
    1.3007  -12.7491    0.0000 C   0  0
    1.3038  -14.2500    0.0000 N   0  3
    2.6015  -13.4977    0.0000 C   0  0
    2.6046  -14.9985    0.0000 C   0  0
    2.6076  -16.4985    0.0000 C   0  0
    0.0054  -15.0026    0.0000 C   0  0
    0.0070  -16.5026    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 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
 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  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
M  CHG  2   1  -1  31   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14767

> <plate>
PLATE 006

> <well>
C11

> <supplier_cmpd_name>
Otilonium bromide

> <ctcr_id>
6628

> <supplier_cmpd_id>
.

> <smiles>
[Br-].CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC

> <pd_targets>
{KMT2A,FFP}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Transferase,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>
{CACNA1C}

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{26095-59-0,26095590,"26095 59 0","Octylonium bromide",Octylonium,"Otilonium (bromide)",SP63,UNII-21HN3N72PV,UNII21HN3N72PV,"UNII 21HN3N72PV",21HN3N72PV,Spasmomen,DSSTox_CID_26357,DSSToxCID26357,DSSTo
x-CID-26357,"DSSTox CID 26357",DSSTox_RID_81559,DSSToxRID81559,DSSTox-RID-81559,"DSSTox RID 81559",DSSTox_GSID_46357,DSSToxGSID46357,DSSTox-GSID-46357,"DSSTox GSID 46357","Otilonii bromidum","Ottiloni
o bromuro","Ottilonio bromuro (Italian)",T1474,S3047,S3048,"Otilonium bromide","Solifenacin succinate","Otilonium Bromide"}

> <pdid>
PD014241

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{72092}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 38 38  0  0  1  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 C   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    2.5966   -1.5042    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
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    7.7960   -1.5190    0.0000 C   0  0
    9.0965   -0.7716    0.0000 O   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
    2.6086    1.4995    0.0000 O   0  0
    2.6160    3.0003    0.0000 C   0  0
    3.9189    3.7436    0.0000 O   0  0
    1.3204    3.7579    0.0000 C   0  0
    1.3278    5.2579    0.0000 C   0  0
    0.0175    3.0147    0.0000 C   0  0
    2.5893   -6.0044    0.0000 C   0  0
    1.2924   -5.2507    0.0000 C   0  0
    2.5845   -7.5044    0.0000 C   0  0
   12.8972    0.7483    0.0000 O   0  0
   12.8972   -0.7517    0.0000 C   0  0
   11.5979   -1.5013    0.0000 O   0  0
   14.1972   -1.5017    0.0000 C   0  0
   15.4972   -0.7517    0.0000 C   0  0
   16.7972   -1.5017    0.0000 C   0  0
   16.7972   -3.0017    0.0000 O   0  0
   18.0964   -0.7521    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
  7  6  1  6
  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
  7 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 14  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
  4 28  1  0
 28 29  1  0
 28 30  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14768

> <plate>
PLATE 006

> <well>
D2

> <supplier_cmpd_name>
Fesoterodine fumarate

> <ctcr_id>
7427

> <supplier_cmpd_id>
.

> <smiles>
CC(C)N(CC[C@H](c1ccccc1)c2cc(CO)ccc2OC(=O)C(C)C)C(C)C.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Fesoterodine fumarate",286930-03-8,286930038,"286930 03 8",Toviaz,"SPM 907","SPM 8272","Fesoterodine maleate",UNII-EOS72165S7,UNIIEOS72165S7,"UNII EOS72165S7",SPM-907,SPM907,"Fesoterodine (fumarate)
","(R)-Fesoterodine fumarate","(R)Fesoterodine fumarate","(R)Fesoterodine fu",S2240,"Fesoterodine Fumarate","Fesoterodine Fumarate"}

> <pdid>

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{9849808}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 15  0  0  1  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 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
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 S   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
  5  4  1  6
  5  6  1  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  1  0
 13  8  2  0
 13 14  1  0
 14  5  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14769

> <plate>
PLATE 006

> <well>
D3

> <supplier_cmpd_name>
Pramipexole

> <ctcr_id>
6377

> <supplier_cmpd_id>
.

> <smiles>
CCCN[C@H]1CCc2nc(N)sc2C1

> <pd_targets>
{DRD3,DRD2,SIGMAR1,DRD4,DRD1,DRD5,HTR1A,ADRA2A,HTR2A,HTR7,ADRA2C,HRH2,ADRB2,HTR1B,ADRA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic receptor","Histamine rece
ptor"}

> <pathway_chembl>
{Receptors,"Other protein targets","G protein-coupled receptors","Sigma receptors","Dopamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","SARS-CoV Infections","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Potential therapeutic
s for SARS","Leishmania parasite growth and survival","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","Serotonin receptors",A
drenoceptors,"ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR1B,HTR1D,HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{pramipexole,104632-26-0,104632260,(-)-Pramipexole,()Pramipexole,Sifrol,Mirapexin,Pramipexol,"(S)-N6-Propyl-4,5,6,7-tetrahydrobenzo(d)thiazole-2,6-diamine","(S)N6Propyl4,5,6,7tetrahydrobenzo(d)thiazol
e2,6diamine",Pramipexolum,(S)-Pramipexole,(S)Pramipexole,Mirapex,SUD919CL2Y,U-98528E,U98528E,(S)-2-Amino-4,(S)2Amino4,5,6,7-tetrahydro-6-(propylamino)benzoth,7tetrahydro6(propylamino)benzoth,T1476,S24
60,SAM001247006,Prestw-1316,Pramipexole,CPD000449298}

> <pdid>
PD002907

> <targets>
{"Dopamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{119570}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 29  0  0  1  0            999 V2000
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    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 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
   -2.5998    1.4986    0.0000 C   0  0  2  0  0  0
   -3.8983    0.7460    0.0000 C   0  0
   -5.1997    1.4920    0.0000 C   0  0
   -6.4964    0.7381    0.0000 C   0  0
   -6.4919   -0.7619    0.0000 C   0  0
   -5.1906   -1.5080    0.0000 C   0  0
   -3.8938   -0.7540    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.9001    3.7500    0.0000 C   0  0
   -3.8996    5.2500    0.0000 C   0  0
   -2.6003    5.9996    0.0000 C   0  0
   -2.5999    7.4996    0.0000 Cl  0  0
   -1.3016    5.2491    0.0000 C   0  0
   -1.3020    3.7491    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  8  1  0
 14 11  1  6
 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
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14770

> <plate>
PLATE 006

> <well>
D4

> <supplier_cmpd_name>
Levocetirizine

> <ctcr_id>
382

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)COCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3

> <pd_targets>
{HRH1,TEK,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Protease,"Family A G protein-coupled receptor",Kinase,"Voltage-gated ion channel","Cysteine protease","Small molecule receptor (family A GPCR)","Protein Kinas
e","Potassium channels","Cysteine protease CA clan","Monoamine receptor","TK protein kinase group","Voltage-gated potassium channel","Cysteine protease C1A family","Histamine receptor","Tyrosine prote
in kinase Tie family"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Catalytic receptors","Voltage-gated ion channels","Histamine receptors","Receptor kinases","Potassium channels","TK: Tyrosine kinase","Voltage-
gated potassium channels","Receptor tyrosine kinases (RTKs)","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Signaling by GPCR","MAPK family signaling cascades","Cardiac conduction","GPCR ligand binding","MAPK1/MAPK3 signaling","Phase 3 - rapid repolarisation","Cl
ass A/1 (Rhodopsin-like receptors)","RAF/MAP kinase cascade","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{H230000000,Levocetirizine,130018-77-8,130018778,"130018 77 8",Xyzal,(R)-cetirizine,(R)cetirizine,"(R) cetirizine",(-)-Cetirizine,()Cetirizine,"( ) Cetirizine",UNII-6U5EA9RT2O,UNII6U5EA9RT2O,"UNII 6U5
EA9RT2O","(R)-Cetirizine dihydrochloride","(R)Cetirizine dihydrochloride","(R) Cetirizine dihydrochloride",6U5EA9RT2O,Xarlin,"(2-(4-((R)-(4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic aci
d","(2(4((R)(4chlorophenyl)(phenyl)methyl)piperazin1yl)ethoxy)acetic acid","(2 (4 ((R) (4 chlorophenyl)(phenyl)methyl)piperazin 1 yl)ethoxy)acetic acid",SMR000466315,Vozet,R-,R,T1469,T0089,SAM00124657
5,"Cetirizine dihydrochloride",CPD000466315}

> <pdid>
PD003052

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{1549000,28145931}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 23  0  0  0  0            999 V2000
   11.9554   -0.4782    0.0000 H   0  3
    9.4554   -0.4782    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    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
   -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
    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
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  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
 15 16  1  0
 16 17  2  3
 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
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14771

> <plate>
PLATE 006

> <well>
D5

> <supplier_cmpd_name>
Cyclobenzaprine hydrochloride

> <ctcr_id>
6817

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN(C)CCC=C1c2ccccc2C=Cc3ccccc13

> <pd_targets>
{TSHR,CYP2D6,RET,CHRM1,THPO,CYP1A2,ALOX15,TP53,PMP22,NFO,TGR,KMT2A,MEN1,APEX1,LMNA,MTOR,HTR2A,HTR2B,HTR2C,HTR6,SLC6A4,SLC6A2,HTR7,TLR4,AOX1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Unclassified protein","Transcription factor","Epigenetic regulator","Other nuclear protein",Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Kinase,Oxid
oreductase,Hydrolase,Reader,"Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 fami
ly 1",Bromodomain,"SLC superfamily of solute carriers","Glycohormone receptor","Cytochrome P450 family 2D","TK protein kinase group","Monoamine receptor","Cytochrome P450 family 1A","Atypical protein 
kinase group","SLC06 neurotransmitter transporter family","Cytochrome P450 2D6","Tyrosine protein kinase Ret family","Acetylcholine receptor","Cytochrome P450 1A1","Atypical protein kinase PIKK family
","Serotonin receptor","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","Catalytic receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Glycoprotein ho
rmone receptors","CYP2 family: drug metabolising subset","Receptor kinases","Acetylcholine receptors (muscarinic)","CYP1 family",Lipoxygenases,Atypical,"5-Hydroxytryptamine receptors","SLC6 neurotrans
mitter transporter family","Pattern recognition receptors","TK: Tyrosine kinase","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","Toll-like receptor f
amily","Receptor tyrosine kinases (RTKs)","FRAP subfamily","Type XIV RTKs: RET"}

> <pathway_reactome>
{Disease,Metabolism,"Developmental Biology","Signal Transduction",Hemostasis,"Cell Cycle","DNA Repair","Gene expression (Transcription)","Neuronal System","Immune System","Infectious disease","Biologi
cal oxidations","Nervous system development","Signaling by GPCR","Platelet activation","signaling and aggregation","Metabolism of lipids","Cell Cycle Checkpoints","Base Excision Repair",Mitotic,"RNA P
olymerase II Transcription","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Innate Immune System","Metabolism of vitamins and cofactors","Leishmania infection","Phas
e I - Functionalization of compounds","Axon guidance","GPCR ligand binding","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpo
ints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Resolution of Abasic Sites (AP sites)","M Phase","Generic Transcription Pathway","Neurotransmitter clearance","SLC transporter d
isorders","Toll-like Receptor Cascades","Metabolism of water-soluble vitamins and cofactors","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","RET signaling","C
lass A/1 (Rhodopsin-like receptors)","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitot
ic Metaphase and Anaphase","Transcriptional Regulation by TP53","Serotonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Toll Like Receptor 4 (TLR4) Cascad
e","Vitamins B6 activation to pyridoxal phosphate","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","p53-
Dependent G1 DNA Damage Response","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Regulation of TP53 Activity","MyD88-independent TLR4 cascade","ADORA2B mediated anti-inflammatory
 cytokines production","CYP2E1 reactions","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvi
ns","Stabilization of p53","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Serotonin receptors","TRIF(TICAM1)-mediated TLR4 signaling","Autodegradation of the E3 ub
iquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{HTR2A}

> <broad_moa>
{"adrenergic receptor agonist","serotonin receptor agonist"}

> <synonyms>
{RESTW44,"Cyclobenzaprine hydrochloride",6202-23-9,6202239,"Cyclobenzaprine HCL",Flexeril,Flexiban,Amrix,"Cyclobenzaprine (hydrochloride)",Lisseril,"MK 130 hydrochloride","Proheptatriene hydrochloride
","MK130 hydrochloride","Proheptatriene monohydrochloride",TN,1503207,Prestw-445,"CYCLOBENZAPRINE HYDROCHLORIDE"}

> <pdid>
PD009638

> <targets>
{}

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

> <pubchem_cids>
{22576,57515965}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14772

> <plate>
PLATE 006

> <well>
D6

> <supplier_cmpd_name>
Ritonavir

> <ctcr_id>
4324

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 36  0  0  1  0            999 V2000
   17.2143   -3.3527    0.0000 Br  0  5
    9.2392   -6.0548    0.0000 N   0  0
    7.9955   -5.2162    0.0000 C   0  0
    7.0969   -5.6549    0.0000 O   0  0
    8.1004   -3.7191    0.0000 C   0  0
    6.7539   -4.3758    0.0000 C   0  0  2  0  0  0
    6.4934   -5.8530    0.0000 C   0  0
    5.0080   -6.0618    0.0000 C   0  0
    4.3719   -4.7174    0.0000 N   0  0
    2.8945   -4.4538    0.0000 C   0  0
    2.3832   -3.0427    0.0000 C   0  0
    0.9057   -2.7791    0.0000 C   0  0
    0.3926   -1.3695    0.0000 C   0  0
   -1.0846   -1.1091    0.0000 C   0  0
   -2.0488   -2.2581    0.0000 C   0  0
   -3.5471   -2.3102    0.0000 O   0  0
   -3.9605   -3.7521    0.0000 C   0  0
   -2.7169   -4.5909    0.0000 C   0  0
   -1.5357   -3.6677    0.0000 C   0  0
   -0.0585   -3.9281    0.0000 C   0  0
    5.4294   -3.6716    0.0000 C   0  0
    6.8560   -2.8800    0.0000 C   0  0
    7.4659   -1.5096    0.0000 C   0  0
    6.5841   -0.2962    0.0000 C   0  0
    5.0923   -0.4532    0.0000 C   0  0
    4.4824   -1.8237    0.0000 C   0  0
    5.3643   -3.0370    0.0000 C   0  0
    9.4497   -3.0618    0.0000 C   0  0
    9.5550   -1.5655    0.0000 C   0  0
   10.9035   -0.9086    0.0000 C   0  0
   12.1467   -1.7480    0.0000 C   0  0
   12.0413   -3.2443    0.0000 C   0  0
   10.6928   -3.9012    0.0000 C   0  0
   14.7143   -3.3527    0.0000 H   0  3
  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
 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  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 20 12  1  0
  9 21  1  0
 21  6  1  0
  5 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
  5 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  CHG  2   1  -1  34   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14773

> <plate>
PLATE 006

> <well>
D7

> <supplier_cmpd_name>
Darifenacin HBr

> <ctcr_id>
3877

> <supplier_cmpd_id>
.

> <smiles>
[Br-].NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5.[H+]

> <pd_targets>
{CHRM2,CHRM1,CHRM3,ADRB1,GPM3,ADRB2,DRD2,CHRM4,CHRM5,KCNH2,KCNE1,KCNQ1,KCND3,SCN5A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated sodium channel","Mono
amine receptor","Voltage-gated potassium channel","Acetylcholine receptor","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Acetylcholine receptors (muscarinic)",Adrenoceptors,"Dopamine receptors","Potassium channels","Voltage-gated sodiu
m channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Muscle contraction","Developmental Biology","Signaling by GPCR","Infectious disease","Cardiac conduction","Nervous system development","GPCR ligand binding","Leishmania
 infection","Phase 3 - rapid repolarisation","Phase 1 - inactivation of fast Na+ channels","Axon guidance","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","L1CAM inter
actions","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Interaction between L1 and Ankyrins","Muscarinic acetylcholine receptors","ADORA2B media
ted anti-inflammatory cytokines production","Dopamine receptors"}

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

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"Darifenacin hydrobromide","darifenacin HBr",133099-07-7,133099077,"133099 07 7","Darifenacin (hydrobromide)",Emselex,UNII-CR02EYQ8GV,UNIICR02EYQ8GV,"UNII CR02EYQ8GV",CR02EYQ8GV,CHEBI:31455,"UK-88525
-04 (HYDROBROMIDE)","UK8852504 (HYDROBROMIDE)","UK8852504 (HYD",S3146,S3144,Prestw-1514,"Tripelennamine HCl","Darifenacin HBr"}

> <pdid>
PD009993

> <targets>
{AChR,"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{444030,59800324,60208591}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 13 12  0  0  0  0            999 V2000
    7.6894   -2.2554    0.0000 Na  0  3
    2.5909   -6.0056    0.0000 O   0  5
    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 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  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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14774

> <plate>
PLATE 006

> <well>
D8

> <supplier_cmpd_name>
Sodium Phenylbutyrate

> <ctcr_id>
3284

> <supplier_cmpd_id>
.

> <smiles>
[Na+].[O-]C(=O)CCCc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PHENYLBUTYRAT,"Sodium 4-phenylbutyrate","Sodium 4phenylbutyrate","SODIUM PHENYLBUTYRATE",1716-12-7,1716127,"sodium 4-phenylbutanoate","sodium 4phenylbutanoate",Buphenyl,TriButyrate,Ammonaps,"Benzeneb
utanoic acid, sodium salt",sodium;4-phenylbutanoate,sodium;4phenylbutanoate,4PBA,"4-Phenylbutyric Acid Sodium Salt","4Phenylbutyric Acid Sodium Salt","4-phenylbutyric aci","4phenylbutyric aci",T1535,S
4125,1300040,"Sodium Phenylbutyrate",4-Phenylbutyrate}

> <pdid>

> <targets>
{HDAC}

> <classes>
{antihyperammonemic,"DNA Damage"}

> <pubchem_cids>
{5258}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 65 68  0  0  0  0            999 V2000
    1.9161   10.5654    0.0000 C   0  0
    3.3245   10.0492    0.0000 O   0  0
    3.5827    8.5707    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    6.1429    9.0124    0.0000 O   0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    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
  8  9  1  0
  5 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  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  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
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 43  1  0
 48 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 13  1  0
 41 64  1  0
 64 65  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14775

> <plate>
PLATE 006

> <well>
D9

> <supplier_cmpd_name>
Rapamycin

> <ctcr_id>
3116

> <supplier_cmpd_id>
.

> <smiles>
COC1CC(CCC1O)CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N4CCCCC4C(=O)O2)OC

> <pd_targets>
{FKBP1B,MAPT,FFP,FTL,TGR,RORC,FKBP1A,MTOR,NR1I2,FKBP5,EIF4E,ATP2A1,PDCD4,CYP2C9,CYP3A4,SLCO1B1,ABCB1,CYP2C19,FGF2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Transcription factor","Other nuclear protein",Transporter,"Secreted protein",Isomerase,Transferase,"Nuclear receptor",Kinase,"Primary active t
ransporter","Cytochrome P450","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Protein Kinase","P-type ATPase","Cytochrome P450 family 2","Cytochrome P450 family 3","SLC superfami
ly of solute carriers","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group I","Calcium ATPase","Cytochrome
 P450 family 2C","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein k
inase PIKK family","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2C19","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Peptidyl-prolyl cis/trans isomerases","Kinases (EC 2.7.x.x)","P-type ATPases","Cytochrome P450","SLC superfamily of solute carriers","ATP-b
inding cassette transporter family","1F. Retinoic acid-related orphans",Atypical,"1I. Vitamin D receptor-like receptors","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","CYP2 family: drug metabolising s
ubset","CYP3 family","SLCO family of organic anion transporting polypeptides","ABCB subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction","Neuronal System","Vesicle-mediated transport","Gene expression (Transcription)",Disease,"Metabolism of proteins",Hemostasis,"Immune System",Metabolism,"Cardiac conduction","Tran
smission across Chemical Synapses","Membrane Trafficking","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Post-translational prote
in modification",Translation,"Platelet homeostasis","Cytokine Signaling in Immune system","Biological oxidations","Metabolism of lipids","Abacavir transport and metabolism","Ion homeostasis","Neurotra
nsmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Signaling by TGF-beta Receptor Complex in Cancer",SUMOylation,"Eukaryoti
c Translation Initiation","Platelet calcium homeostasis","Signaling by Interleukins","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism 
of steroids","Abacavir transmembrane transport","Signaling by FGFR in disease","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Transcriptional regulation 
by RUNX3","Loss of Function of TGFBR1 in Cancer","Transcriptional Regulation by TP53","SUMO E3 ligases SUMOylate target proteins","Transcriptional Regulation by MECP2","Cap-dependent Translation Initi
ation","Reduction of cytosolic Ca++ levels","Interleukin-12 family signaling","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Si
gnaling by FGFR3 in disease","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","TGFBR1 LBD Mutants in Cancer","Regulation of TP53 Activity","SUMOylation of in
tracellular receptors","MECP2 regulates neuronal receptors and channels","Activation of the mRNA upon binding of the cap-binding complex and eIFs","and subsequent binding to 43S","Interleukin-12 signa
ling",Xenobiotics,"Biosynthesis of maresins","Recycling of bile acids and salts","Signaling by FGFR3 point mutants in cancer","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression a
nd Degradation","Translation initiation complex formation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","
FGFR3 mutant receptor activation","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3"}

> <broad_targets>
{FKBP1A,MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{(RS)-rapamycin,(RS)rapamycin,"Rapamycin (Sirolimus)",28-epi-Rapamycin,28epiRapamycin,253431-35-5,253431355,SpecPlus_000840,SpecPlus000840,SpecPlus-000840,"SpecPlus 000840",DivK1c_006936,DivK1c006936,
DivK1c-006936,"DivK1c 006936","Rapamycin-d3 (Sirolimus-d3)","Rapamycind3 (Sirolimusd3)",CHEMBL3560003,KBio1_001880,KBio1001880,KBio1-001880,"KBio1 001880",HMS3265I15,HMS3265I16,HMS3265J15,HMS3265J16,3
92711-19-2,392711192,MCULE-7980881185,MCULE7980881185,Q27163,"EMD 553210",S1039,A-275,553210,Rapamycin(Sirolimus),Rapamycin}

> <pdid>
PD003274

> <targets>
{mTOR}

> <classes>
{}

> <pubchem_cids>
{5040}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 34  0  0  0  0            999 V2000
  -12.2427   -6.1050    0.0000 C   0  0
  -10.8025   -6.5245    0.0000 O   0  0
  -10.4446   -7.9820    0.0000 C   0  0
  -11.5295   -9.0179    0.0000 C   0  0
  -11.1748  -10.4754    0.0000 C   0  0
   -9.7353  -10.8970    0.0000 C   0  0
   -8.6504   -9.8611    0.0000 C   0  0
   -9.0050   -8.4035    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 O   0  0
   -6.4777   -7.7931    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   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 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
    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
  -12.2582  -11.5141    0.0000 C   0  0
  -13.6984  -11.0950    0.0000 C   0  0
  -11.9014  -12.9710    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 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 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 19  1  0
 28 22  1  0
  5 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14776

> <plate>
PLATE 006

> <well>
D10

> <supplier_cmpd_name>
Iloperidone

> <ctcr_id>
5957

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(ccc1OCCCN2CCC(CC2)c3noc4cc(F)ccc34)C(C)=O

> <pd_targets>
{HTR6,DRD2,DRD5,HTR2A,DRD3,ADRA2B,HTR1A,SIGMAR1,HTR7,CHRM2,ADRA2C,HTR2C,CCKBR,HTR2B,ADRA2A,ADRA1A,SLC6A3,CHRM4,HTR1D,HRH1,SLC6A2,CHRM1,ABCB11,DRD4}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Primary active transporter","Small molecule receptor (family A GPCR)","Peptide receptor (family A 
GPCR)","SLC superfamily of solute carriers","ATP-binding cassette","Monoamine receptor","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","ABCB subfamily","Serotonin
 receptor","Dopamine receptor","Adrenergic receptor","Acetylcholine receptor","Cholecystokinin receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Transporters,"G protein-coupled receptors","Sigma receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","5-Hydroxytryptamine rece
ptors","Dopamine receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Cholecystokinin receptors","SLC6 neurotransmitter transporter family","Histamine receptors","ABCB subfamily","Monoamin
e transporter subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Disorders of transmembrane transporters","Metabolism of lipids","Leishmania infection","GPCR ligand binding","SARS-C
oV Infections","GPCR downstream signalling","SLC transporter disorders","Metabolism of steroids","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Potential therapeutic
s for SARS","G alpha (q) signalling events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Bile acid and bile salt metabolism
","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Gastrin-CREB signalling pathway via PKC and MAPK","Synthesis of bile acids and bile salts","ADO
RA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Serotonin receptors",Adrenoceptors,"Muscarinic acetylcholine receptors","Histamine receptors","Synthesis of bile acids and b
ile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{ADRA1A,ADRA2C,DRD1,DRD2,DRD3,DRD4,HRH1,HTR1A,HTR2A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{Iloperidone,133454-47-4,133454474,Zomaril,Fanapt,Fanapta,"HP 873",HP-873,HP873,"Iloperidone (Fanapt)",UNII-VPO7KJ050N,UNIIVPO7KJ050N,C24H27FN2O4,VPO7KJ050N,CHEMBL14376,CHEBI:65173,NCGC00188864-01,NCG
C0018886401,DSSTox_CID_28986,DSSToxCID28986,DSSTox-CID-28986,"DSSTox CID 28986",DSSTox_RID_83251,DSSToxRID83251,DSSTox-RID-83251,"DSSTox RID 83251",DSSTox_GSID_49060,DSSToxGSID49060,DSSTox-GSID-49060,
"DSSTox GSID 49060",Fiapta,SMR002529575,Fanap,T1539,S1483}

> <pdid>
PD009344

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71360}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 33  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
    0.0027   -4.4953    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
    4.8491   -6.5669    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.6134   -3.1390    0.0000 C   0  0
    8.8130   -4.0395    0.0000 C   0  0
    8.3272   -5.4587    0.0000 C   0  0
    9.1898   -6.6858    0.0000 O   0  0
    6.8274   -5.4352    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  9  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14777

> <plate>
PLATE 006

> <well>
D11

> <supplier_cmpd_name>
Drospirenone

> <ctcr_id>
1803

> <supplier_cmpd_id>
.

> <smiles>
CC12CCC(=O)C=C1C3CC3C4C2CCC5(C)C4C6CC6C57CCC(=O)O7

> <pd_targets>
{PGR,AR,ABCB11,ABCC4,NR3C2,NR3C1}

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

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

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)",Metabolism,Hemostasis,"Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids","Platelet activatio
n","signaling and aggregation",SUMOylation,"Generic Transcription Pathway","Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","SUMO E3 ligases SUMOylate target proteins","Transcri
ptional regulation by RUNX2","Bile acid and bile salt metabolism","Platelet degranulation","FOXO-mediated transcription","SUMOylation of intracellular receptors","RUNX2 regulates bone development","Sy
nthesis of bile acids and bile salts","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile sa
lts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{AR,NR3C2,PGR}

> <broad_moa>
{"mineralocorticoid receptor antagonist"}

> <synonyms>
{6-alfa-7-alfa-Drospirenone,6alfa7alfaDrospirenone,CHEMBL3186202,DTXSID30860831,STL450959,LS-15057,LS15057,FT-0667800,FT0667800,FT-0667802,FT0667802,93920-59-3,93920593,T1541,S1377,Drospirenone}

> <pdid>
PD000859

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{12803450}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 23  0  0  0  0            999 V2000
    7.5987    1.1216    0.0000 Na  0  3
    5.0987    1.1216    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
   -1.3032   -3.7490    0.0000 O   0  0
    1.2947   -3.7531    0.0000 O   0  5
   -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
   -9.0976    3.7432    0.0000 O   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 C   0  0
   -5.1964    5.9922    0.0000 O   0  0
   -7.7942    5.9963    0.0000 O   0  5
  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  0
 10 12  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 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
M  CHG  4   1   1   2   1  12  -1  24  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14778

> <plate>
PLATE 006

> <well>
E2

> <supplier_cmpd_name>
Olsalazine disodium

> <ctcr_id>
7296

> <supplier_cmpd_id>
.

> <smiles>
[Na+].[Na+].Oc1ccc(cc1C(=O)[O-])\N=N\c2ccc(O)c(c2)C(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"OLSALAZINE SODIUM",6054-98-4,6054984,"6054 98 4",Dipentum,"Olsalazine Disodium","Disodium 5,5'-azodisalicylate","Disodium 5,5'azodisalicylate","Disodium 5,5' azodisalicylate","Benzoic acid, 3,3'-azo
bis(6-hydroxy-, disodium salt","Benzoic acid, 3,3'azobis(6hydroxy, disodium salt",Benz,S4041,"Olsalazine Sodium"}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{135413505}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 23  0  0  0  0            999 V2000
   11.9554   -0.4782    0.0000 H   0  3
    9.4554   -0.4782    0.0000 Cl  0  5
    6.9546   -4.2653    0.0000 C   0  0
    5.4929   -3.9285    0.0000 N   0  0
    4.4707   -5.0263    0.0000 C   0  0
    5.0525   -2.4938    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    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 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
    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
  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
 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  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
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14779

> <plate>
PLATE 006

> <well>
E3

> <supplier_cmpd_name>
Doxepin hydrochloride

> <ctcr_id>
6207

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{HRH1,SLC6A2,SLC6A4}

> <broad_moa>
{"histamine receptor antagonist"}

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

> <pdid>
PD009013

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{5281088,92032367}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 27  0  0  0  0            999 V2000
    5.1894   -6.0108    0.0000 C   0  0
    3.8917   -5.2586    0.0000 N   0  0
    2.5915   -6.0067    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   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
   -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
    3.8990   -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 N   0  0
   10.3023   -0.3804    0.0000 O   0  0
   10.3023   -1.8804    0.0000 C   0  0
    9.0030   -2.6300    0.0000 O   0  0
   11.6023   -2.6304    0.0000 C   0  0
   12.9023   -1.8804    0.0000 C   0  0
   12.9037   -0.3796    0.0000 C   0  0
   11.6051    0.3712    0.0000 O   0  0
   14.2030    0.3700    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  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
  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
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14780

> <plate>
PLATE 006

> <well>
E4

> <supplier_cmpd_name>
Chlorpheniramine maleate

> <ctcr_id>
6680

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Chlorpheniramine maleate",113-92-8,113928,Piriton,"Chlorphenamine Maleate",Antagonate,Kloromin,"Chlorphenamine hydrogen maleate","Chlorpheniramine (maleate)",MFCD00069225,Polaronil,C16H19ClN2.C4H4O4
,"Chlorphenamine maleates","Chloropheniramine male",T1553,T0785,T0205,S1816,SAM001247022,Prestw-117,"Dexchlorpheniramine Maleate","Brompheniramine hydrogen maleate","Chlorpheniramine Maleate",CPD00046
6271}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{5281068,5284366}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 20  0  0  0  0            999 V2000
    7.7003   -2.2522    0.0000 Na  0  3
    3.8964    0.7545    0.0000 O   0  5
    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 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
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0128   -6.0039    0.0000 Cl  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
   -2.5953   -1.4949    0.0000 Cl  0  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 11  2  0
 11  6  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
 18 19  2  0
 19 13  1  0
 19 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14781

> <plate>
PLATE 006

> <well>
E5

> <supplier_cmpd_name>
Diclofenac sodium

> <ctcr_id>
5514

> <supplier_cmpd_id>
.

> <smiles>
[Na+].[O-]C(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Diclofenac sodium",15307-79-6,15307796,"Diclofenac sodium salt","Sodium diclofenac",Voltaren,"Diclofenac (Sodium)","GP 45840",Solaraze,Feloran,Orthophen,Voltarol,Voltaren-XR,VoltarenXR,Arthrotec,Olf
en,UNII-QTG126297Q,UNIIQTG126297Q,"Sodium (o-(2","Sodium (o(2",6-dichloroanilino)phenyl)aceta,6dichloroanilino)phenyl)aceta,SAM001247057,1500237,Prestw-594,CPD000449318,"DICLOFENAC SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{5018304}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14782

> <plate>
PLATE 006

> <well>
E6

> <supplier_cmpd_name>
Resveratrol

> <ctcr_id>
2636

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14783

> <plate>
PLATE 006

> <well>
E7

> <supplier_cmpd_name>
Tegaserod maleate

> <ctcr_id>
5375

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 33  0  0  0  0            999 V2000
    7.7546  -15.0257    0.0000 Cl  0  0
    6.4594  -14.2692    0.0000 C   0  0
    5.1566  -15.0126    0.0000 C   0  0
    3.8613  -14.2561    0.0000 C   0  0
    3.8689  -12.7561    0.0000 C   0  0
    5.1717  -12.0125    0.0000 C   0  0
    5.1769  -10.5118    0.0000 N   0  0
    6.4785   -9.7663    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   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 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
   -5.1961   -1.5000    0.0000 O   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
    3.8856   -8.2573    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    6.4669  -12.7692    0.0000 C   0  0
    7.7698  -12.0258    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  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 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  2  0
 26 16  1  0
 10 27  1  0
 27 28  1  0
 28  7  1  0
  6 29  2  0
 29  2  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14784

> <plate>
PLATE 006

> <well>
E8

> <supplier_cmpd_name>
Aripiprazole

> <ctcr_id>
4649

> <supplier_cmpd_id>
.

> <smiles>
Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl

> <pd_targets>
{RORC,HTR3A,DRD4,HTR1A,HTR2C,KCNH2,HRH1,HTR2A,ADRA2A,ADRA2B,HTR1D,DRD3,ADRB1,GSC2,ADRA1A,HTR7,DRD2,HTR2B,SLC6A3,H1-0,HTR1B,GAA,HTR6,MAPT,ADRA2C,ADRA1B,ADRA1D,DRD5,ADRB2,CHRM1,SLC6A4,CHRM5,KMT2A,MEN1,N
PSR1,HTR5A,CHRM4,GRIN1,CHRM2,SLC6A2,CHRM3,HRH3,PRKCG,HTR1E,ABCB1,HTR3B,HTR3C,HTR3D,HTR3E}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Membrane receptor",Enzyme,Transporter,"Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Nuclear receptor","Ligand-gated ion channel","Fam
ily A G protein-coupled receptor","Voltage-gated ion channel",Transferase,"Electrochemical transporter",Hydrolase,Reader,Kinase,"Primary active transporter","Nuclear hormone receptor subfamily 1","5HT
3 receptor","Small molecule receptor (family A GPCR)","Potassium channels","SLC superfamily of solute carriers",Bromodomain,"Peptide receptor (family A GPCR)","Ionotropic glutamate receptor","Protein 
Kinase","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Voltage-gated potassium channel","SLC06 neurotransmitter transporter family","Short peptide receptor
 (family A GPCR)","NMDA receptor","AGC protein kinase group","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Dopamine receptor","Serotonin receptor","Histamine receptor","Adr
energic receptor","Acetylcholine receptor","Neuropeptide receptor","AGC protein kinase PKC family","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Transporters,Enzymes,"Nuclear hormone receptors","Ligand-gated ion channels","G protein-coupled receptors","Voltage-gated ion channels","SLC superfamily of solute carriers","
3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","5-HT<sub>3</sub> receptors","Dopamine receptors","5-Hydroxytryptamine recept
ors","Potassium channels","Histamine receptors",Adrenoceptors,"SLC6 neurotransmitter transporter family","Acetylcholine receptors (muscarinic)","Neuropeptide S receptor","Ionotropic glutamate receptor
s","AGC: Containing PKA",PKG,"PKC families","ABCB subfamily","Voltage-gated potassium channels","Monoamine transporter subfamily","Protein kinase C (PKC) family","Alpha subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Signal Transduction","Muscle contraction",Disease,"Cellular responses to external stimuli",Metabolism,"RNA Polymerase II Transcription","Transmiss
ion across Chemical Synapses","Signaling by GPCR","Cardiac conduction","Infectious disease","Disorders of transmembrane transporters","Cellular responses to stress","Diseases of metabolism","Abacavir 
transport and metabolism","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Phase 3 - rapid repolarisation","Leishmania infection
","SLC transporter disorders","Cellular Senescence","Diseases of carbohydrate metabolism","Neurotransmitter clearance","Abacavir transmembrane transport","Transcriptional regulation by RUNX3","Class A
/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","DNA Damage/Telomere Stress Induced Senescence","Glycogen sto
rage diseases","Activation of NMDA receptors and postsynaptic events","Serotonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Glutamate binding","activati
on of AMPA receptors and synaptic plasticity","RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection"
,"Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Glycogen storage disease type II (GAA)","Post NMDA receptor activation events","Trafficking of AMPA receptors","Dopamine receptors","
Serotonin receptors","Histamine receptors",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","CREB1
 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Trafficking of GluR2-containing AMPA receptors","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA2A,ADRA2B,ADRA2C,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR1B,HTR1D,HTR1E,HTR2A,HTR2C,HTR3A,HTR6,HTR7}

> <broad_moa>
{"serotonin receptor agonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW122,Aripiprazole,"7-(4-(-4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydrocarbostyril","7(4(4(2,3dichlorophenyl)1piperazinyl)butoxy)3,4dihydrocarbostyril","7-(4-(4-(2,3-dichlorophenyl)-1-
piperazinyl)butoxy)-3, 4-dihydrocarbostyril","7(4(4(2,3dichlorophenyl)1piperazinyl)butoxy)3, 4dihydrocarbostyril",1026778-41-5,1026778415,24-29-3,24293,129722-12-9,129722129,Abilify,Abilitat,"Abilify 
Discmelt",OPC-145,OPC145,T1566,S1975,SAM001246750,1505851,Prestw-1229,CPD000466383,ARIPIPRAZOLE}

> <pdid>
PD000697

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

> <classes>
{antipsychotic,"5HT2A antagonist","Neuronal Signaling"}

> <pubchem_cids>
{60795}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 32  0  0  0  0            999 V2000
   15.6386   -0.0106    0.0000 Cl  0  0
   -1.1509   -2.6325    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    0.7960   -4.3861    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   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
    6.3509   -2.2515    0.0000 N   0  0
    7.3549   -3.3660    0.0000 C   0  0
    8.8220   -3.0539    0.0000 C   0  0
    9.2853   -1.6272    0.0000 C   0  0
    8.2815   -0.5127    0.0000 C   0  0
    6.8143   -0.8248    0.0000 C   0  0
   10.7527   -1.3119    0.0000 C   0  0
   11.7585   -2.4247    0.0000 O   0  0
   11.2142    0.1162    0.0000 C   0  0
   12.6803    0.4334    0.0000 C   0  0
   13.1386    1.8617    0.0000 C   0  0
   12.1309    2.9728    0.0000 C   0  0
   12.5893    4.4010    0.0000 F   0  0
   10.6648    2.6556    0.0000 C   0  0
   10.2065    1.2273    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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  2  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
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 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
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  3  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14785

> <plate>
PLATE 006

> <well>
E9

> <supplier_cmpd_name>
LY310762

> <ctcr_id>
12027

> <supplier_cmpd_id>
.

> <smiles>
Cl.CC1(C)C(=O)N(CCN2CCC(CC2)C(=O)c2ccc(F)cc2)c2ccccc12

> <pd_targets>
{NFKB1,CHRM1,HIF1A,CYP2D6,THPO,CYP3A4,AMPC,FTL,MAPK1,LMNA,BLM,PMP22,KMT2A,MEN1,NFO,GMNN}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor","Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Family A G protein-coupled receptor","Cytochrome P45
0",Hydrolase,Kinase,Reader,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3","Protein Kinase",Bromodomain,"Monoamine receptor","Cytochrome P450 family 2D"
,"Cytochrome P450 family 3A","CMGC protein kinase group","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

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

> <pathway_reactome>
{"Immune System","Signal Transduction","Cellular responses to external stimuli",Metabolism,Hemostasis,"Vesicle-mediated transport","Cell Cycle","DNA Repair","Developmental Biology","Cytokine Signaling
 in Immune system","Signaling by GPCR","Cellular responses to stress","Biological oxidations","Platelet activation","signaling and aggregation","Metabolism of lipids","Membrane Trafficking","Innate Im
mune System",Mitotic,"DNA Double-Strand Break Repair","Nervous system development","Signaling by Interleukins","GPCR ligand binding","Cellular response to hypoxia","Phase I - Functionalization of comp
ounds","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","M Phase","Homology Direc
ted Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Oxygen-depe
ndent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Toll Like Recept
or 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Interleukin-1 signaling","Amine ligand-binding re
ceptors",Xenobiotics,"Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex"
,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Ho
mologous DNA Pairing and Strand Exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and stra
nd exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HTR1D}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{192927-92-7,192927927,LY310762,"LY-310,762 hydrochloride","LY310,762 hydrochloride","LY310762 HCl",LY-310762,"LY310762 hydrochloride","LY 310762",SMR001230659,EU-0100658,EU0100658,"LY 310762 hydrochl
oride","LY-310762 hydrochloride",C24H28ClFN2O2,cc-222,cc222,MLS002153165,MLS006011254,SCHEMBL783329,T2688}

> <pdid>
PD070245

> <targets>
{5-HT1D}

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

> <pubchem_cids>
{11957576}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 30  0  0  1  0            999 V2000
    5.2315    1.1941    0.0000 C   0  0
    3.7691    0.8603    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0  1  0  0  0
    2.6395    1.8472    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
   -1.0157    5.5663    0.0000 Cl  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 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
    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
    9.0322    2.5802    0.0000 O   0  0
    9.0322    1.0802    0.0000 C   0  0
    7.7330    0.3306    0.0000 O   0  0
   10.3322    0.3302    0.0000 C   0  0
   11.6322    1.0802    0.0000 C   0  0
   11.6336    2.5810    0.0000 C   0  0
   10.3351    3.3318    0.0000 O   0  0
   12.9329    3.3306    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  6
  6  2  1  0
  5  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  7  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  4  1  0
 20 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14786

> <plate>
PLATE 006

> <well>
E10

> <supplier_cmpd_name>
Asenapine Maleate

> <ctcr_id>
4523

> <supplier_cmpd_id>
.

> <smiles>
CN1C[C@@H]2[C@@H](C1)c3cc(Cl)ccc3Oc4ccccc24.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"(R,R)-asenapine maleate","(R,R)asenapine maleate","(R,R) asenapine maleate",CHEBI:71246,MLS004774144,SCHEMBL524851,HMS3712H11,AKOS026750280,CCG-220195,CCG220195,"CCG 220195",BS-17651,BS17651,"BS 176
51",SMR003500788,SR-01000939499,SR01000939499,SR01,Prestw-1231,"Asenapine maleate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6440510}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 28  0  0  0  0            999 V2000
    5.1884   -7.5113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    6.4902   -5.2631    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    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
   -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
    3.8990   -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 N   0  0
   10.3023   -1.1309    0.0000 O   0  0
   10.3023   -2.6309    0.0000 C   0  0
    9.0030   -3.3804    0.0000 O   0  0
   11.6023   -3.3809    0.0000 C   0  0
   12.9023   -2.6309    0.0000 C   0  0
   12.9037   -1.1300    0.0000 C   0  0
   11.6051   -0.3792    0.0000 O   0  0
   14.2030   -0.3804    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  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
  7 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
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14787

> <plate>
PLATE 006

> <well>
E11

> <supplier_cmpd_name>
Carbinoxamine Maleate Salt

> <ctcr_id>
1839

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3505-38-2,3505382,"3505 38 2","Carbinoxamine maleate salt",Lergefin,Ciberon,Clistin,Cliston,"p-Carbinoxamine maleate","pCarbinoxamine maleate","p Carbinoxamine maleate","Allergefon maleate","Paracarb
inoxamine maleate","Carbinoxamine hydrogen maleate",C20H23ClN2O5,CHEBI:31353,2,T2222,SAM002589920,1500161,Prestw-801,"Carbinoxamine Maleate Salt",CPD001496929,"CARBINOXAMINE MALEATE"}

> <pdid>

> <targets>
{}

> <classes>
{antihistaminic}

> <pubchem_cids>
{5282409}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 19  0  0  0  0            999 V2000
    8.3882   -4.3644    0.0000 H   0  3
    5.8882   -4.3644    0.0000 Cl  0  5
    2.4293  -10.0042    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 N   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 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 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.6401    0.8578    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
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1255   -2.0835    0.0000 O   0  0
   -4.0097   -3.2952    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
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 12  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14788

> <plate>
PLATE 006

> <well>
F2

> <supplier_cmpd_name>
Articaine HCl

> <ctcr_id>
1648

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC

> <pd_targets>
{SCN1A,SCN2A,SCN3A,AMPC,SCN10A,SCN11A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,CYP1A2,CYP3A4}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel",Hydrolase,"Cytochrome P450","Voltage-gated sodium channel","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P450 family 1A","Cytochro
me P450 family 3A","Cytochrome P450 1A1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP1 family","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substra
te type","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{AKOS015896265,"ARTICAINE HYDROCHLORIDE",23964-57-0,23964570,"Articaine HCl",Ultracaine,"Carticaine hydrochloride","Articaine (hydrochloride)","HOE 045",Ultracain,Hoe-045,Hoe045,"HOE 40045","Hoe-045 (
free base)","Hoe045 (free base)",MFCD00190157,Septanest,DSSTox_CID_,DSSToxCID,DSSTox-CID-,"DSSTox CID",T2131,Prestw-1032,"Articaine hydrochloride"}

> <pdid>
PD009409

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46856326,32169}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 29  0  0  1  0            999 V2000
    9.6911    1.2101    0.0000 Br  0  5
    2.0949    4.4053    0.0000 C   0  0
    0.6763    4.8927    0.0000 C   0  0
   -0.4564    3.9080    0.0000 C   0  0
   -1.8758    4.3957    0.0000 C   0  0
   -2.9996    3.3656    0.0000 N   0  3
   -4.4047    3.8905    0.0000 C   0  0
   -2.9996    0.5981    0.0000 C   0  0  2  0  0  0
   -1.7408    0.1428    0.0000 C   0  0
   -0.5981    0.5356    0.0000 C   0  0
   -1.1338    1.6158    0.0000 C   0  0
   -2.4550    2.0265    0.0000 C   0  0  1  0  0  0
   -3.8209    1.2230    0.0000 C   0  0
   -5.2493    0.8035    0.0000 O   0  0
   -4.1780   -0.1875    0.0000 C   0  0
    0.6817   -0.2152    0.0000 O   0  0
    1.9863    0.5268    0.0000 C   0  0
    1.9956    2.0267    0.0000 O   0  0
    3.2816   -0.2313    0.0000 C   0  0
    3.2693   -1.7321    0.0000 C   0  0
    1.9645   -2.4721    0.0000 O   0  0
    4.5863    0.5106    0.0000 C   0  0
    5.8820   -0.2451    0.0000 C   0  0
    7.1844    0.4991    0.0000 C   0  0
    7.1911    1.9990    0.0000 C   0  0
    5.8954    2.7549    0.0000 C   0  0
    4.5931    2.0107    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
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  8  1  0
 15 13  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  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
M  CHG  2   1  -1   6   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14789

> <plate>
PLATE 006

> <well>
F3

> <supplier_cmpd_name>
Scopolamine butylbromide

> <ctcr_id>
7818

> <supplier_cmpd_id>
.

> <smiles>
[Br-].CCCC[N+]1(C)[C@@H]2CC(C[C@H]1C3OC23)OC(=O)C(CO)c4ccccc4

> <pd_targets>
{LMNA,CHRM3,CHRM2,CHRM1,BLM,PMP22}

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

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

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Mitotic,"Signaling by GPCR","M Phase","GPCR ligand binding","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","Amine ligand
-binding receptors","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","DNA Repair","Developmental Biology","DNA Double-Strand Br
eak Repair","Nervous system development","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","HDR through Homologous Recombination (HRR) or Single Strand Anneal
ing (SSA)","HDR through Homologous Recombination (HRR)","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{}

> <broad_moa>
{"cholinergic receptor antagonist"}

> <synonyms>
{scopolamine,"Isoptpo Hyoscine",CHEMBL1187846,51-34-3,51343,BDBM50452855,T2183,S2378,"Scopolamine butylbromide","Butylscopolamine Bromide"}

> <pdid>
PD013105

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11968014}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 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
   -2.5988    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
   -1.3018    3.7547    0.0000 C   0  0
   -1.3044    5.2556    0.0000 C   0  0
   -0.0072    6.0086    0.0000 O   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
   -2.6113    7.5082    0.0000 N   0  0
   -3.9131    8.2533    0.0000 C   0  0
   -1.3146    8.2640    0.0000 C   0  0
   -1.3199    9.7648    0.0000 C   0  0
   -0.0232   10.5206    0.0000 C   0  0
   -0.0285   12.0214    0.0000 C   0  0
    1.2664   12.7787    0.0000 C   0  0
    1.2581   14.2787    0.0000 C   0  0
   -0.0451   15.0215    0.0000 C   0  0
   -0.0534   16.5215    0.0000 Cl  0  0
   -1.3400   14.2643    0.0000 C   0  0
   -1.3317   12.7643    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  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 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
 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 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14790

> <plate>
PLATE 006

> <well>
F4

> <supplier_cmpd_name>
KN-93

> <ctcr_id>
7700

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc(cc1)[S](=O)(=O)N(CCO)c2ccccc2CN(C)C\C=C\c3ccc(Cl)cc3

> <pd_targets>
{CAMK2A,CAMK2B,CAMK2D,CAMK2G,MYLK,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,"Nuclear receptor",Protease,"Protein Kinase","Nuclear hormone receptor subfamily 1","Cysteine protease","CAMK protein kinase group","Nuclear hormone receptor subf
amily 1 group F","Cysteine protease CA clan","CAMK protein kinase CAMK2 family","CAMK protein kinase MLCK family","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"
}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","CAMK: Calcium/calmodulin-dependent protein kinases","1F. Retinoic acid-related orphans","CAMK2 family","Myosin Light Chain Kinase
 (MLCK) family"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Gene expression (Transcription)","Transmission across Chemical Synapses","Signaling by Rho GTPases","RNA Polymerase II Transcription","Neurotransmitter recept
ors and postsynaptic signal transmission","RHO GTPase Effectors","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic events","RHO GTPases activate PAKs","Transcriptional reg
ulation by RUNX3","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras ac
tivation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{CAMK2A}

> <broad_moa>
{"calcium/calmodulin dependent protein kinase inhibitor"}

> <synonyms>
{N9,"N 9",kn-93,kn93,"kn 93",139298-40-1,139298401,"139298 40 1","KN 93",KN93,Methoxybenzene-sulfonamide,Methoxybenzenesulfonamide,"Methoxybenzene sulfonamide","KN-93 free base","KN93 free base","KN 9
3 free base","139298-40-1 (free base)","139298401 (free base)","EMD 422708",EI-268,422708,KN-93}

> <pdid>
PD003273

> <targets>
{CaMK}

> <classes>
{}

> <pubchem_cids>
{5312122}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 21  0  0  0  0            999 V2000
    6.3933   -1.1190    0.0000 Na  0  3
    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
    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  5
    3.8926    3.7566    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
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    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   -5.2404    0.0000 C   0  0
   -5.2089   -5.9859    0.0000 Br  0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    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
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  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
 18 20  1  0
 20 21  2  0
 21 15  1  0
M  CHG  2   1   1   7  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14791

> <plate>
PLATE 006

> <well>
F5

> <supplier_cmpd_name>
Bromfenac sodium

> <ctcr_id>
3758

> <supplier_cmpd_id>
.

> <smiles>
[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c2ccc(Br)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"BROMFENAC SODIUM",91714-93-1,91714931,BromSite,"Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt","Benzeneacetic acid, 2amino3(4bromobenzoyl), monosodium salt",UNII-9X8YF771OU,UNII9X
8YF771OU,"Bromfenac (sodium)",Bronuck,Xibrom,"bromfenac sodium salt",CHEBI:140536,"Bromfenac monosodium salt sesquihydrate",T2403,S4248,"Bromfenac sodium","Bromfenac Sodium"}

> <pdid>
PD010398

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23693301}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 31  0  0  0  0            999 V2000
    5.6484   -0.2523    0.0000 Na  0  3
    3.1476   -0.7184    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   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
   -2.5283    2.0123    0.0000 N   0  0
   -3.9246    1.4620    0.0000 C   0  0
   -5.0999    2.3954    0.0000 C   0  0
   -6.4962    1.8451    0.0000 C   0  0
   -7.6715    2.7784    0.0000 C   0  0
   -9.0678    2.2281    0.0000 C   0  0
  -10.2431    3.1615    0.0000 C   0  0
  -11.6394    2.6112    0.0000 C   0  0
  -11.8604    1.1276    0.0000 O   0  5
  -12.8141    3.5440    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
   -3.3302   -4.5744    0.0000 Cl  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 S   0  0
   -0.1320   -2.7707    0.0000 O   0  0
    2.2485   -1.6245    0.0000 O   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  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 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 27 28  1  0
 28  3  1  0
 28 29  2  0
 28 30  2  0
M  CHG  2   1   1  19  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14792

> <plate>
PLATE 006

> <well>
F6

> <supplier_cmpd_name>
Tianeptine sodium

> <ctcr_id>
1640

> <supplier_cmpd_id>
.

> <smiles>
[Na+].CN1c2ccccc2C(NCCCCCCC([O-])=O)c3ccc(Cl)cc3[S]1(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{30123-17-2,30123172,"30123 17 2","Tianeptine sodium salt",Stablon,Coaxil,Tatinol,"Tianeptine (sodium salt)","Tianeptine sodium salt hydrate","(+)-Tianeptine Monosodium Salt","(+)Tianeptine Monosodium
 Salt","(+) Tianeptine Monosodium Salt",S-1574,S1574,"S 1574",169293-32-7,169293327,"169293 32 7",C21H24ClN2NaO4S,UNII-7LI031265R,UNII7LI031265R,"UNII 7LI031265R","30123-17-2 (sodium)","30123172 (sodi
um)","30123 17 2 (sodium)",7LI,T2402,S1436,"Tianeptine sodium"}

> <pdid>

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{23663953}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 25  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 N   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 N   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 N   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
    0.0000   -5.3661    0.0000 C   0  0
    1.2135   -2.9844    0.0000 C   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  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
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22  8  1  0
 22 17  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14793

> <plate>
PLATE 006

> <well>
F7

> <supplier_cmpd_name>
Olanzapine

> <ctcr_id>
363

> <supplier_cmpd_id>
.

> <smiles>
CN1CCN(CC1)C2=Nc3ccccc3Nc4sc(C)cc24

> <pd_targets>
{DRD2,HRH1,HTR2A,HTR2B,HTR2C,ADRA2A,ADRA2B,ADRA2C,DRD3,DRD4,HTR1A,KCNH2,CHRM3,LMNA,KMT2A,MEN1,GFER,ALOX15,HTR1B,ADRA1A,HTR6,ABCB11,NET,CHRM5,GAA,CHRM2,CHRM1,SLC6A2,CHRM4,ADRA1B,DRD5,H1-0,ADRA1D,HTR7,M
APK1,HTR3A,SLC6A4,HTR3B,HTR3C,HTR3D,HTR3E,DRD1,ADRB1,ADRB2,ADRB3,HTR1D,HTR1E,HTR1F,GABRA1,GABRA2,GABRA3,GABRA5,GABRG1,GABRG2,GABRG3,CCKBR,OPRD1,OPRK1,SLC6A3,CYSLTR1,SCN10A,CACNA1C,CCK,ARRB1,SIGMAR1,TB
XA2R,OPRM1,TAC1}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Other nuclear protein","Epigenetic regulator",Enzyme,Transporter,"Secreted protein","Unclassified protein","Family A G protein-coupled receptor","Voltage-gated ion 
channel",Reader,Oxidoreductase,"Primary active transporter","Electrochemical transporter",Hydrolase,Kinase,"Ligand-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels",Bro
modomain,"ATP-binding cassette","SLC superfamily of solute carriers","Protein Kinase","5HT3 receptor","Peptide receptor (family A GPCR)","GABA-A receptor","Voltage-gated sodium channel","Voltage-gated
 calcium channel","Monoamine receptor","Voltage-gated potassium channel","ABCB subfamily","SLC06 neurotransmitter transporter family","CMGC protein kinase group","Short peptide receptor (family A GPCR
)","Lipid-like ligand receptor (family A GPCR)","Dopamine receptor","Histamine receptor","Serotonin receptor","Adrenergic receptor","Acetylcholine receptor","CMGC protein kinase MAPK family","Cholecys
tokinin receptor","Opioid receptor","Leukotriene receptor","Prostanoid receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"Other protein targets","G protein-coupled receptors","Voltage-gated ion channels","Eicosanoid turnover","ATP-binding cassette transporter family","3.2.1
.- Glycosidases","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","SLC superfamily of solute carriers","Sigma receptors","Dopamine receptors","Histamine receptors","5-Hydroxytryptamine receptors","P
otassium channels","Acetylcholine receptors (muscarinic)",Adrenoceptors,Lipoxygenases,"ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-HT<sub>3</sub> receptors","SLC6 neurotransmitt
er transporter family","Cholecystokinin receptors","Opioid receptors","GABA<sub>A</sub> receptors","Leukotriene receptors","Voltage-gated sodium channels","Voltage-gated calcium channels","Prostanoid 
receptors","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","Monoamine transporter subfamily","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Muscle contraction","Cell Cycle","Protein localization",Metabolism,"Cellular responses to external stimuli","Immune System","Neuronal System","Gene expression (Transcri
ption)","Developmental Biology","Signaling by GPCR","Infectious disease","Cardiac conduction",Mitotic,"Mitochondrial protein import","Metabolism of lipids","Diseases of metabolism","Cellular responses
 to stress","Innate Immune System","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Disorders of transmembrane transporters","Nervous system development","Diseases of signal 
transduction by growth factor receptors and second messengers","GPCR ligand binding","Leishmania infection","Phase 3 - rapid repolarisation","M Phase","Biosynthesis of specialized proresolving mediato
rs (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Cellular Senescence","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Neurotr
ansmitter clearance","GPCR downstream signalling","Generic Transcription Pathway","SLC transporter disorders","Axon guidance","Oncogenic MAPK signaling","SARS-CoV Infections","Class A/1 (Rhodopsin-lik
e receptors)","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Bile acid and bile salt metabolism","Glycogen storage diseases","DNA Damage
/Telomere Stress Induced Senescence","Toll Like Receptor 5 (TLR5) Cascade","Serotonin clearance from the synaptic cleft","G alpha (q) signalling events","Transcriptional Regulation by MECP2","GABA rec
eptor activation","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","L1CAM interactions","NCAM signaling for neurite out-growth","Signaling by RAS mutants","Potential therapeutics for 
SARS","G alpha (i) signalling events","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Synthesis 
of bile acids and bile salts","Glycogen storage disease type II (GAA)","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","MyD88 cascade initiated on plasma membrane","Gastrin-CREB signa
lling pathway via PKC and MAPK","Peptide ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Interaction between L1 and Ankyrins","NCAM1 interactions","Signaling downstream of
 RAS mutants","Eicosanoid ligand-binding receptors","Opioid Signalling","Dopamine receptors","Histamine receptors","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production","Musc
arinic acetylcholine receptors",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","MAP kinase activation","LTC4-CYSLTR mediated IL4 production","Prostanoid ligand receptors","G-protein activation","Tachykinin receptors bind tachykinins","Initiation of Nuclear Envelope (NE
) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB2,ADRB3,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,DRD1,DRD2,DRD3,DRD4,DRD5,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GA
BRG3,GABRP,GABRQ,HRH1,HRH2,HRH4,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR5A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{AB00639907-07,AB0063990707,AB00639907_08,AB0063990708,AB00639907-08,"AB00639907 08",olanzapine,132539-06-1,132539061,Zyprexa,"Zyprexa Zydis",Olansek,Zalasta,"Zyprexa Intramuscular",Zolafren,Zypadhera
,"Zyprexa Velotab",LY-170053,LY170053,"2-Methyl-4-(4-methylpiperazin-1-yl)-10H-benzo(b)thieno(2,3-e)(1,4)diazepine","2Methyl4(4methylpiperazin1yl)10Hbenzo(b)thieno(2,3e)(1,4)diazepine",Ol,T1567,S2493,
SAM001246652,1505024,Prestw-1455,Olanzapine,CPD000466345,OLANZAPINE}

> <pdid>
PD000646

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

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

> <pubchem_cids>
{135398745}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14794

> <plate>
PLATE 006

> <well>
F8

> <supplier_cmpd_name>
Etoricoxib

> <ctcr_id>
3914

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14795

> <plate>
PLATE 006

> <well>
F9

> <supplier_cmpd_name>
Nizatidine

> <ctcr_id>
6396

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14796

> <plate>
PLATE 006

> <well>
F10

> <supplier_cmpd_name>
Pargyline hydrochloride

> <ctcr_id>
5871

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 20  0  0  0  0            999 V2000
    1.2916   -5.2495    0.0000 C   0  0
    1.2948   -3.7495    0.0000 N   0  0
   -0.0028   -2.9971    0.0000 C   0  0
    2.5957   -3.0011    0.0000 C   0  0
    2.5990   -1.5003    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    3.8990   -0.7504    0.0000 C   0  0
    3.9010    0.7496    0.0000 O   0  0
    3.8617   -2.2295    0.0000 C   0  0
    5.1601   -2.9806    0.0000 C   0  0
    6.4597   -2.2317    0.0000 C   0  0
    6.4610   -0.7317    0.0000 C   0  0
    5.1626    0.0194    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
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  5 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
 19 13  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14797

> <plate>
PLATE 006

> <well>
F11

> <supplier_cmpd_name>
Desvenlafaxine

> <ctcr_id>
5177

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CC(c1ccc(O)cc1)C2(O)CCCCC2

> <pd_targets>
{SLC6A2,SLC6A4,SLC6A3,ADRA1A}

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

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

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction","Disorders of transmembrane transporters","Transmission across Chemical Synapses","Signaling by GPCR","SLC transporter disorders","Neurotransmitter cle
arance","GPCR ligand binding","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Cl
ass A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors",Adrenoceptors}

> <broad_targets>
{SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{Desvenlafaxine,93413-62-8,93413628,O-Desmethylvenlafaxine,ODesmethylvenlafaxine,4-(2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenol,4(2(Dimethylamino)1(1hydroxycyclohexyl)ethyl)phenol,"O-desmeth
yl venlafaxine","Odesmethyl venlafaxine",O-Desvenlafaxine,ODesvenlafaxine,"d,l-O-Desmethylvenlafaxine","d,lODesmethylvenlafaxine",CHEBI:83527,"93413-62-8 (free base)","93413628 (free base)","Desvenlaf
axine, 97",1-(2,1(2,T1580,S4113}

> <pdid>
PD009285

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{125017}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  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
    0.0000    3.0000    0.0000 O   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 S   0  0
   -1.3164   -2.2191    0.0000 O   0  0
    1.3163   -2.2193    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 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    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 N   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
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11  2  1  0
 11 12  2  0
 11 13  2  0
  3 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
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14798

> <plate>
PLATE 006

> <well>
G2

> <supplier_cmpd_name>
Tenoxicam

> <ctcr_id>
3684

> <supplier_cmpd_id>
.

> <smiles>
CN1C(=C(O)c2sccc2[S]1(=O)=O)C(=O)Nc3ccccn3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{BSPBio_000513,BSPBio000513,BSPBio-000513,"BSPBio 000513",tenoxicam,59804-37-4,59804374,Mobiflex,Tilcotil,Tenoxicamum,Liman,"Tenoxicamum (INN-Latin)","Tenoxicamum (INNLatin)","Ro 12-0068","Ro 120068",
Ro-12-0068,Ro120068,"Ro 12-0068/000","Ro 120068/000",UNII-Z1R9N0A399,UNIIZ1R9N0A399,C13H11N3O4S2,MFCD00083502,MLS000069830,CHEBI:32192,Z1R9N0A399,NCGC00016889-01,NCGC0001688901,Alganex,SMR00,T1586,150
3142,Prestw-527,Tenoxicam,TENOXICAM}

> <pdid>
PD001061

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{54677971}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 14  0  0  0  0            999 V2000
    3.0105    1.1392    0.0000 O   0  0
    1.5179    0.9899    0.0000 C   0  0
    1.5179    2.5244    0.0000 C   0  0
    0.1155    2.9863    0.0000 C   0  0
   -1.1714    2.6233    0.0000 C   0  0
   -1.1714    0.9899    0.0000 C   0  0
    0.3300    0.4290    0.0000 C   0  0
   -2.1284   -0.2145    0.0000 C   0  0
   -3.3061   -1.1434    0.0000 O   0  0
   -0.9239    0.3135    0.0000 C   0  0
   -0.9734    1.9964    0.0000 C   0  0
    0.5445   -0.2145    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
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  4  1  0
 10 12  1  0
 12  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14799

> <plate>
PLATE 006

> <well>
G3

> <supplier_cmpd_name>
Kemantane

> <ctcr_id>
13152

> <supplier_cmpd_id>
.

> <smiles>
OC12CC3CC(C1)C(=O)C(C3)C2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Idramantone,5-Hydroxyadamantan-2-one,5Hydroxyadamantan2one,20098-14-0,20098140,5-Hydroxy-2-adamantanone,5Hydroxy2adamantanone,Kemantane,5-Hydroxy-adamantan-2-one,5-Hydroxy-2-adamantone,5Hydroxy2adama
ntone,UNII-7J4759Y5J1,UNII7J4759Y5J1,CHEBI:48581,"Tricyclo(3.3.1.13,7)decanone, 5-hydroxy-","Tricyclo(3.3.1.13,7)decanone, 5hydroxy",Kemantane;5-Hydroxy-2-adamantanone,Kemantane;5Hydroxy2adamantanone,
Tricyc,T1588}

> <pdid>
PD000173

> <targets>
{Others}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{64184}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 18  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
    1.2990    0.7500    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
   -5.1979    1.4986    0.0000 C   0  0  2  0  0  0
   -6.4957    0.7465    0.0000 C   0  0
   -5.2009    2.9995    0.0000 C   0  0
   -3.9031    3.7516    0.0000 O   0  0
   -6.5009    3.7477    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  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  3  1  0
  8 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14800

> <plate>
PLATE 006

> <well>
G4

> <supplier_cmpd_name>
Naproxen

> <ctcr_id>
4878

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O

> <pd_targets>
{MAPT,LMNA,TSHR,LEF,PTGS2,PTGS1,PTGDS,AKR1C2,CYP1A2,ALOX5,AKR1C3,LIPE,SLC22A6,AMPC,RAB7A,CDC42,RAB2A,RAC1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other nuclear protein","Membrane receptor",Enzyme,Transporter,"Family A G protein-coupled receptor",Protease,Oxidoreductase,Isomerase,"Cytochrome P450",Hydrolase,"Electroch
emical transporter","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 1","SLC superfamily of solute carriers","Glycohormone receptor","Metallo protease MAE clan","Cytochrom
e P450 family 1A","SLC22 family of organic cation and anion transporters","Metallo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450",Hydrolases,"SLC superfamily of solute carriers","Glycoprotein hormone receptors",Cyclooxygenase,"P
rostaglandin synthases","CYP1 family",Lipoxygenases,"SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Neuronal System","Cell Cycle",Disease,Metabolism,"Transport of small molecules","Transmission across Chemical Synapses",Mitotic,"Infectious disease","Metabolism of lipids","Biological oxidations","S
LC-mediated transmembrane transport","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Leishmania infection","Uptake and actions of bacterial toxins","Biosynthesis of specia
lized proresolving mediators (SPMs)","Fatty acid metabolism","Metabolism of steroids","Phase I - Functionalization of compounds","Triglyceride metabolism","Transport of bile salts and organic acids","
metal ions and amine compounds","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Uptake and function of anthrax toxins
","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","Triglyceride catabolism","Organic cation/anion/z
witterion transport","Post NMDA receptor activation events","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostagl
andins (PG) and Thromboxanes (TX)","Synthesis of bile acids and bile salts",Xenobiotics,"Organic anion transport","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","ADORA2B 
mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of 
DPAn-3-derived 13-series resolvins","Initiation of Nuclear Envelope (NE) Reformation","Developmental Biology","Nervous system development","Infection with Mycobacterium tuberculosis","Axon guidance","
Response of Mtb to phagocytosis","Parasite infection","Mitotic Prophase","Semaphorin interactions","Suppression of phagosomal maturation","Leishmania phagocytosis","Golgi Cisternae Pericentriolar Stac
k Reorganization","Sema4D in semaphorin signaling","Prevention of phagosomal-lysosomal fusion","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{NAPROXEN,22204-53-1,22204531,(S)-Naproxen,(S)Naproxen,(+)-Naproxen,(+)Naproxen,Naprosyn,Equiproxen,Naproxene,Aleve,(S)-(+)-Naproxen,(S)(+)Naproxen,"(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid","(S
)(+)2(6Methoxy2naphthyl)propionic acid",Laraflex,"(S)-2-(6-methoxynaphthalen-2-yl)propanoic acid","(S)2(6methoxynaphthalen2yl)propanoic acid",d-Naproxen,dNaproxen,Naproxenum,Calosen,Naprosy,T1582,T085
5,1500425,Naproxen,(R)-Naproxen,NAPROXEN(+)}

> <pdid>
PD001844

> <targets>
{}

> <classes>
{analgesic,antiinflammatory,antipyretic}

> <pubchem_cids>
{156391}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11  9  0  0  0  0            999 V2000
   10.2999    1.5017    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
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  5
    5.2032    2.9990    0.0000 O   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
  5  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  2   1   1  10  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14801

> <plate>
PLATE 006

> <well>
G5

> <supplier_cmpd_name>
Valproic acid sodium salt

> <ctcr_id>
3725

> <supplier_cmpd_id>
.

> <smiles>
[Na+].CCCC(CCC)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sodium valproate","Sodium 2-propylpentanoate","Sodium 2propylpentanoate",1069-66-5,1069665,"Valproate sodium","Valproic acid sodium salt","Valproic acid sodium",Epilim,"Valproic Acid (sodium salt)",
"Pentanoic acid, 2-propyl-, sodium salt","Pentanoic acid, 2propyl, sodium salt","Sodium 2-propylvalerate","Sodium 2propylvalerate",2-Pr,2Pr,T1602,1500606,"VALPROATE SODIUM"}

> <pdid>

> <targets>
{}

> <classes>
{anticonvulsant}

> <pubchem_cids>
{16760703}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 41 45  0  0  1  0            999 V2000
    7.7003    1.6096    0.0000 Br  0  5
    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  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
   -1.2991    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 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  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
   -5.7225    5.3543    0.0000 C   0  0  1  0  0  0
   -6.3238    3.9802    0.0000 C   0  0  2  0  0  0
   -7.7858    3.6531    0.0000 O   0  0
   -8.8026    4.7570    0.0000 C   0  0
   -8.3548    6.1886    0.0000 C   0  0
  -10.2664    4.4294    0.0000 O   0  0
   -6.4799    6.6470    0.0000 N   0  3
   -7.9799    6.6344    0.0000 C   0  0
   -5.0005    6.6221    0.0000 C   0  0
   -4.2602    7.9267    0.0000 C   0  0
   -5.0198    9.2201    0.0000 C   0  0
   -6.5198    9.2089    0.0000 C   0  0
   -7.2601    7.9043    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    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
    0.0000   -3.0008    0.0000 N   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
   -1.3026   -5.2488    0.0000 C   0  0
   -1.3002   -3.7488    0.0000 C   0  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 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  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  1
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 25  1  0
 12 32  1  0
 32  8  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35  6  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  CHG  2   1  -1  25   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14802

> <plate>
PLATE 006

> <well>
G6

> <supplier_cmpd_name>
Vecuronium bromide

> <ctcr_id>
4603

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{CHRNA2}

> <broad_moa>
{"acetylcholine receptor antagonist"}

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

> <pdid>
PD009547

> <targets>
{}

> <classes>
{"neuromuscular blocker"}

> <pubchem_cids>
{9852338}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 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  3
    1.2985    3.7517    0.0000 C   0  0
   -1.2993    3.7504    0.0000 C   0  0
   -0.0007    4.5008    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    8.9943   -0.7535    0.0000 S   0  0
    7.6950   -1.5031    0.0000 O   0  0
    8.9943    0.7465    0.0000 O   0  0
   10.2943   -1.5035    0.0000 O   0  0
   11.5936   -0.7539    0.0000 C   0  0
    7.6954   -0.0033    0.0000 O   0  5
  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  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 17 22  1  0
M  CHG  2   7   1  22  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14803

> <plate>
PLATE 006

> <well>
G7

> <supplier_cmpd_name>
Hodostin

> <ctcr_id>
11114

> <supplier_cmpd_id>
.

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>

> <targets>
{AChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{5824}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 20  0  0  0  0            999 V2000
    1.8949   -4.8318    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   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 N   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 S   0  0
   -1.3071    5.0236    0.0000 C   0  0
   -2.6079    5.7721    0.0000 C   0  0
   -2.6111    7.2729    0.0000 C   0  0
   -3.9119    8.0215    0.0000 N   0  0
   -3.9150    9.5223    0.0000 S   0  0
   -5.2151   10.2704    0.0000 O   0  0
   -2.6173   10.2746    0.0000 O   0  0
   -3.9174   11.0223    0.0000 N   0  0
   -1.3133    8.0252    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -0.4763   -3.7706    0.0000 N   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
  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  2  0
 13 16  1  0
 11 17  1  0
  6 18  2  0
 18 19  1  0
 19  4  1  0
  2 20  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14804

> <plate>
PLATE 006

> <well>
G8

> <supplier_cmpd_name>
Famotidine

> <ctcr_id>
11116

> <supplier_cmpd_id>
.

> <smiles>
NC(=Nc1nc(CSCCC(=NS(=O)(=O)N)N)cs1)N

> <pd_targets>
{CA9,FFP,CA5B,CA2,PMP22,HRH2,TSHR,CA14,CA13,CA12,LMNA,POU5F1,CA6,CA1,CA5A,BLM,CA4,CA7,SLC22A2,SLC47A1,SLC22A3,SLC47A2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Other nuclear protein","Transcription factor",Transporter,Lyase,Transferase,"Family A G protein-coupled receptor",Protease,"Electrochemical transpor
ter","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cysteine protease","SLC superfamily of solute carriers","Monoamine receptor","Glycohormone receptor","Cysteine protea
se CA clan","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Histamine receptor","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Carbonic anhydrases","G protein-coupled receptors","SLC superfamily of solute carriers","Histamine receptors","Glycoprotein hormone receptors","SLC22 family of organic
 cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Transport of small molecules","Developmental Biology",Disease,"Cell Cycle","Immune System","DNA Repair","Cellular responses to stress","Reversible
 hydration of carbon dioxide","O2/CO2 exchange in erythrocytes","Nervous system development","Infectious disease",Mitotic,"Transcriptional regulation of pluripotent stem cells","Cytokine Signaling in 
Immune system","DNA Double-Strand Break Repair","SLC-mediated transmembrane transport","Cellular response to hypoxia","Erythrocytes take up carbon dioxide and release oxygen","EGR2 and SOX10-mediated 
initiation of Schwann cell myelination","Leishmania infection","M Phase","POU5F1 (OCT4)",SOX2,"NANOG activate genes related to proliferation","Signaling by Interleukins","Homology Directed Repair","Tr
ansport of bile salts and organic acids","metal ions and amine compounds","Regulation of gene expression by Hypoxia-inducible Factor","Leishmania parasite growth and survival","Mitotic Metaphase and A
naphase","Interleukin-12 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Organic cation/anion/zwitterion transport","Anti-inflammatory response favouri
ng Leishmania parasite infection","Mitotic Anaphase","Interleukin-12 signaling","HDR through Homologous Recombination (HRR)","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines pr
oduction","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear En
velope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{76824-35-6,76824356,Famotidinum,Famotidina,Brolin,Gastro,PEPCID,Apogastine,Gastrodomina,Gastrosidin,Amfamox,Antodine,Bestidine,Blocacid,Confobos,Cuantin,Famocid,Famodar,Famodil,Famodin,Famodine,Famog
ard,Famonit,Famopsin,Famosan,Famotal,Famote,T1627,Famotidine}

> <pdid>
PD001511

> <targets>
{"H2 receptor"}

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

> <pubchem_cids>
{3325}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 27  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 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 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
   -3.8976   -0.7554    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 C   0  0
   11.5943   -0.3804    0.0000 O   0  0
   11.5943   -1.8804    0.0000 C   0  0
   10.2943   -2.6304    0.0000 C   0  0
   10.2943   -4.1304    0.0000 O   0  0
    8.9943   -1.8804    0.0000 C   0  0
    8.9943   -0.3804    0.0000 O   0  0
    7.6950   -2.6300    0.0000 O   0  0
   12.8943   -2.6304    0.0000 C   0  0
   12.8943   -4.1304    0.0000 O   0  0
   14.1936   -1.8809    0.0000 O   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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14805

> <plate>
PLATE 006

> <well>
G9

> <supplier_cmpd_name>
Rivastigmine tartrate

> <ctcr_id>
3819

> <supplier_cmpd_id>
.

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{14254240}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 29  0  0  0  0            999 V2000
   18.8107   -2.7548    0.0000 H   0  3
   16.3107   -2.7548    0.0000 Cl  0  5
   13.7975   -3.0842    0.0000 Cl  0  0
   13.0541   -4.3870    0.0000 C   0  0
   13.8107   -5.6823    0.0000 C   0  0
   13.0673   -6.9851    0.0000 C   0  0
   11.5673   -6.9927    0.0000 C   0  0
   10.8106   -5.6974    0.0000 C   0  0
   11.5542   -4.3946    0.0000 C   0  0
    9.3099   -5.7027    0.0000 N   0  0
    8.5644   -7.0043    0.0000 C   0  0
    7.0644   -7.0095    0.0000 C   0  0
    6.3098   -5.7131    0.0000 N   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8032   -3.1233    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 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 O   0  0
    7.0554   -4.4114    0.0000 C   0  0
    8.5554   -4.4062    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
  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 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
 28 10  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14806

> <plate>
PLATE 006

> <well>
G10

> <supplier_cmpd_name>
Trazodone hydrochloride

> <ctcr_id>
555

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2

> <pd_targets>
{KDM4E,ALDH1A1,HPGD,HSD17B10,HLA-A,HTR2A,ADRA2A,HRH1,HTR2B,HIF1A,ADRA1B,CYP2D6,ADRA1A,HTR1B,HTR2C,SLC6A4,HTR1A,SLC6A2,ADRA1D,ABCB11,SLC6A3,DRD2,ALB,LMNA,CHRM1,SIGMAR1,ADRA2B,DRD3,ADRA2C}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Surface antigen","Membrane receptor","Transcription factor",Transporter,"Secreted protein","Other nuclear protein",Eraser,Oxidoreductase,"Family A G protein-coupled rec
eptor","Cytochrome P450","Electrochemical transporter","Primary active transporter","Lysine demethylase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute
 carriers","ATP-binding cassette","Jumonji domain-containing","Monoamine receptor","Cytochrome P450 family 2D","SLC06 neurotransmitter transporter family","ABCB subfamily","Serotonin receptor","Adrene
rgic receptor","Histamine receptor","Cytochrome P450 2D6","Dopamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Chromatin modifying enzymes","Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","ATP-bi
nding cassette transporter family","Sigma receptors","1.14.11.- Histone demethylases","Prostaglandin synthases","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors","CYP2 family: drug m
etabolising subset","SLC6 neurotransmitter transporter family","ABCB subfamily","Dopamine receptors","Acetylcholine receptors (muscarinic)","Monoamine transporter subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction","Cellular responses to external stimuli","Neuronal System",Disease,"Cell Cycle","Biological oxidations","Metabolism of lipids","Metabolism of amino ac
ids and derivatives","Adaptive Immune System","Signaling by GPCR","Cellular responses to stress","Transmission across Chemical Synapses","Disorders of transmembrane transporters",Mitotic,"Infectious d
isease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Class I MHC mediated antigen processing & present
ation","GPCR ligand binding","Cellular response to hypoxia","Neurotransmitter clearance","SLC transporter disorders","Metabolism of steroids","M Phase","SARS-CoV Infections","Ethanol oxidation","Biosy
nthesis of DHA-derived SPMs","Antigen processing-Cross presentation","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 
- arranged by substrate type","Serotonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Bile acid and bile salt metabolism","Defective SLC6A3 causes Parkins
onism-dystonia infantile (PKDYS)","Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","Biosynthesis of D-series resolvins","Endosomal/Vacuolar pathway","Amine ligand-binding receptors",
Xenobiotics,"Synthesis of bile acids and bile salts","Recycling of bile acids and salts","Mitotic Anaphase","Serotonin receptors",Adrenoceptors,"Histamine receptors","CYP2E1 reactions","Synthesis of b
ile acids and bile salts via 7alpha-hydroxycholesterol","Dopamine receptors","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA2A,HRH1,HTR1A,HTR2A,HTR2B,HTR2C,SLC6A4}

> <broad_moa>
{"adrenergic receptor antagonist","serotonin receptor antagonist","serotonin reuptake inhibitor"}

> <synonyms>
{AKOS026750159,"Trazodone hydrochloride",25332-39-2,25332392,"Trazodone Hcl",Desyrel,Molipaxin,Bimaran,Thombran,"Trazodone (hydrochloride)",AF-1161,AF1161,Trialodine,UNII-6E8ZO8LRNM,UNII6E8ZO8LRNM,Ole
ptro,6E8ZO8LRNM,19666-36-5,19666365,"AF-1161 (free base)","AF1161 (free base)",C19H23Cl2N5O,T1619,SAM001247045,1503121,Prestw-292,CPD000058520,"TRAZODONE HYDROCHLORIDE"}

> <pdid>
PD009868

> <targets>
{}

> <classes>
{antidepressant}

> <pubchem_cids>
{657357,62935}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 37 41  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
   -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 C   0  0
   -9.0905   -0.7779    0.0000 O   0  0
   -7.7802   -3.0220    0.0000 N   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0707   -5.2796    0.0000 C   0  0
  -10.3671   -6.0341    0.0000 C   0  0
  -11.6687   -5.2886    0.0000 C   0  0
  -12.9652   -6.0432    0.0000 C   0  0
  -11.6740   -3.7886    0.0000 C   0  0
  -12.9748   -3.0401    0.0000 N   0  0
  -12.9779   -1.5393    0.0000 C   0  0
  -14.2769   -0.7892    0.0000 N   0  0
  -14.2770    0.7108    0.0000 C   0  0
  -12.9780    1.4608    0.0000 C   0  0
  -11.6789    0.7109    0.0000 C   0  0
  -11.6789   -0.7891    0.0000 N   0  0
  -10.3792    1.4613    0.0000 C   0  0
  -10.3768    2.9613    0.0000 C   0  0
   -9.0766    3.7093    0.0000 C   0  0
   -7.7787    2.9573    0.0000 C   0  0
   -7.7811    1.4573    0.0000 N   0  0
   -9.0813    0.7093    0.0000 C   0  0
  -10.3776   -3.0341    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  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
 15 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  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
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 23 37  2  0
 37 18  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14807

> <plate>
PLATE 006

> <well>
G11

> <supplier_cmpd_name>
Imatinib Mesylate

> <ctcr_id>
1820

> <supplier_cmpd_id>
.

> <smiles>
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3

> <pd_targets>
{S,MAPK10,FYN,CLK1,CLK4,MAPK8,PDGFRA,DDR1,BRAF,ABL1,BCR,PDGFRB,FGR,GAK,LCK,MELK,KIT,SYK,CA7,NQO2,CDK19,KARS1,KDR,LMNA,FRK,TYK2,CA12,CA2,PLK2,PLK4,CA13,CA15,IRAK1,EPHA8,CYP3A4,ABL2,MAPK9,SRC,ABCB11,STK
17A,RAF1,DDR2,TNNI3K,MAP3K20,LYN,CSF1R,EGFR,MAPK14,CA9,CA4,CA5B,PIP4K2C,BLK,CA3,CA14,ALB,ABCB1,CA6,CA1,FLT3,CA5A,HIPK4,MAPK11,MAPK12,MAPK13,REP,RORC,TAOK1,RAD52,HRH2,SLC47A2,SLC22A3,ABCG2,SLC6A4,TBXAS
1,SLC47A1,SLC22A2,HTR2A,RET,NTRK1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,"Secreted protein","Transcription factor","Membrane receptor",Kinase,Protease,Lyase,Oxidoreductase,"Cytochrome P450","Primary active transporter",Transferas
e,"Nuclear receptor","Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase","Cysteine protease","Cytochrome P450 family 3","ATP-binding cassette","Nuclear hormone recepto
r subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Cytochrome P450 family 5","CMGC protein kinase group","TK protein kinase group","TKL protein kinase group
","Atypical protein kinase group","Cysteine protease CA clan","Other protein kinase group","CAMK protein kinase group","Cytochrome P450 family 3A","ABCB subfamily","Nuclear hormone receptor subfamily 
1 group F","STE protein kinase group","Monoamine receptor","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","ABCG subfamily","SLC06 
neurotransmitter transporter family","Cytochrome P450 family 5A","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","CMGC protein kinase CLK family","Tyrosine protein kinase PDGFR 
family","Tyrosine protein kinase DDR family","TKL protein kinase RAF family","Atypical protein kinase BCR family","Cysteine protease C1A family","Tyrosine protein kinase Abl family","Other protein kin
ase NAK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Syk family","CMGC protein kinase CDK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase JakA family","O
ther protein kinase PLK family","TKL protein kinase IRAK family","Tyrosine protein kinase Eph family","Cytochrome P450 3A4","CAMK protein kinase DAPK family","TKL protein kinase MLK family","Tyrosine 
protein kinase EGFR family","CMGC protein kinase DYRK family","Nuclear hormone receptor subfamily 1 group F member 3","STE protein kinase STE20 family","Histamine receptor","Cytochrome P450 5A1","Sero
tonin receptor","Tyrosine protein kinase Trk family","CMGC protein kinase JNK subfamily","Tyrosine protein kinase SrcA","CAMK protein kinase MELK subfamily","CMGC protein kinase CDK8 subfamily","Other
 protein kinase PLK2","TKL protein kinase HH498 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase TAO subfamily
"}

> <pathway_chembl>
{"Other protein targets",Enzymes,Receptors,Transporters,"Anti-infective targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Carbonic anhydrases","Cytochrome P450","ATP-binding cassette transporter 
family","Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CAMK:
 Calcium/calmodulin-dependent protein kinases","CYP3 family","ABCB subfamily","Lipid modifying kinases","1F. Retinoic acid-related orphans","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 
kinases","Histamine receptors","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","ABCG subfamily","SLC6 neurotransmitter transporter 
family",CYP5,"CYP7 and CYP8 families","5-Hydroxytryptamine receptors",Atypical,"Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","CLK family","TKL: T
yrosine kinase-like","Other protein kinases","CAMK-like (CAMKL) family","Cyclin-dependent kinase (CDK) family","Death-associated kinase (DAPK) family","Type II PIP kinases (1-phosphatidylinositol-5-ph
osphate 4-kinase family)","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Organic cation transporters (OCT)","Monoamine transporter subfamily","BCR famil
y","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","RAF family","Numb-associated kinase (NAK) family","MELK subfamily","CDK8 subfamily","Polo-like kinase (PL
K) family","Interleukin-1 receptor-associated kinase (IRAK) family","Mixed Lineage Kinase (MLK) family","p38 subfamily","HIPK subfamily","TAO subfamily","Src family","Type III RTKs: PDGFR",CSFR,Kit,"F
LT3 receptor family","Type XVI RTKs: DDR (collagen receptor) family","Abl family","Syk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Janus kinase (JakA) family","T
ype XIII RTKs: Ephrin receptor family","HH498 subfamily","MLK subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{Disease,"Immune System","Extracellular matrix organization","Signal Transduction","Vesicle-mediated transport",Metabolism,"Metabolism of proteins","Cell Cycle","Transport of small molecules","Develop
mental Biology","Gene expression (Transcription)","Cellular responses to external stimuli","DNA Repair","Neuronal System","Infectious disease","Innate Immune System","Diseases of signal transduction b
y growth factor receptors and second messengers","Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases","Membrane Trafficking","Intracellular signaling by second messengers"
,"Reversible hydration of carbon dioxide","Biological oxidations","Metabolism of lipids",Translation,Mitotic,"Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","Nervous system dev
elopment","MAPK family signaling cascades","RNA Polymerase II Transcription","Signaling by GPCR","Cellular responses to stress","Abacavir transport and metabolism","DNA Double-Strand Break Repair","SL
C-mediated transmembrane transport","Transmission across Chemical Synapses","SARS-CoV Infections","Toll-like Receptor Cascades","HIV Infection","Signaling by PDGFR in disease","Signaling by NTRKs","Le
ishmania infection","trans-Golgi Network Vesicle Budding","Signaling by KIT in disease","PIP3 activates AKT signaling","Phase I - Functionalization of compounds","Regulation of lipid metabolism by PPA
Ralpha","tRNA Aminoacylation","Signaling by VEGF","M Phase","Interferon Signaling","Erythrocytes take up carbon dioxide and release oxygen","Mitotic G2-G2/M phases","Axon guidance","Biosynthesis of sp
ecialized proresolving mediators (SPMs)","Metabolism of steroids","MAPK1/MAPK3 signaling","Generic Transcription Pathway","GPCR downstream signalling","Cellular response to hypoxia","Abacavir transmem
brane transport","Signaling by Interleukins","Signaling by Insulin receptor","Homology Directed Repair","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitter c
learance","GPCR ligand binding","Signaling by FGFR in disease","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Drug resistance of PDGFR mutants","Signa
ling by NTRK1 (TRKA)","Parasite infection","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenesis","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network
","PPARA activates gene expression","Cytosolic tRNA aminoacylation","VEGFA-VEGFR2 Pathway","Mitotic Metaphase and Anaphase","PTEN Regulation","Interferon alpha/beta signaling","G2/M Transition","EPH-E
phrin signaling","Biosynthesis of DHA-derived SPMs","Signaling by ROBO receptors","Bile acid and bile salt metabolism","RAF/MAP kinase cascade","Transcriptional Regulation by VENTX","G alpha (q) signa
lling events","Regulation of gene expression by Hypoxia-inducible Factor","Transcriptional Regulation by TP53","Transcriptional regulation by RUNX1","Interleukin-12 family signaling","Insulin receptor
 signalling cascade","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Organic cation/anion/zwitterion transport","Serotonin clearanc
e from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Signaling by FGFR1 in disease","Translation of structural proteins","MyD88 cascade ini
tiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Imatinib-resistant PDGFR mutants","Signalling to ERKs","Leishmania phagocytosis","Anti-inflammatory response
 favouring Leishmania parasite infection","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","VEGFR2 mediated cell proliferation","Mitotic Anaphase","Regulation of PTEN
 stability and activity","Regulation of IFNA signaling","Centrosome maturation","EPHA-mediated growth cone collapse","Biosynthesis of maresins","Role of ABL in ROBO-SLIT signaling","Synthesis of bile 
acids and bile salts","Negative regulation of MAPK pathway","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of TP53 Activity","RUNX1 regulates transcription of genes involved in BCR sig
naling","Recycling of bile acids and salts","Interleukin-12 signaling","IRS-mediated signalling","SARS-CoV-1 Genome Replication and Transcription","RUNX3 Regulates Immune Response and Cell Migration",
"HDR through Single Strand Annealing (SSA)","Organic cation transport",Eicosanoids,"Amine ligand-binding receptors","FGFR1 mutant receptor activation","Maturation of spike protein","MAP kinase activat
ion","Nef and signal transduction","Prolonged ERK activation events","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 synthesis","Nef-mediates down modulation of cell surface receptors by recruiti
ng them to clathrin adapters","Nuclear Envelope (NE) Reassembly","CD163 mediating an anti-inflammatory response","Loss of proteins required for interphase microtubule organization from the centrosome"
,"Biosynthesis of maresin-like SPMs","Signalling to RAS","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Negative feedback regulation of MAPK pathway","EGFR Transactivation by 
Gastrin","Regulation of TP53 Activity through Acetylation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","PI3K Cascade","Replication of the SARS-CoV-1 genome","S
eparation of Sister Chromatids","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Signaling by cytosolic FGFR1 fusion mutants","MAPK targets/ Nuclear events mediated by 
MAP kinases","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","Initiation of Nuclear Envelope (NE) Reformation","Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK ac
tivation","p38MAPK events","PI5P Regulates TP53 Acetylation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ABL1,CSF1R,DDR1,KIT,NTRK1,PDGFRA,PDGFRB,RET}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{Imatinib,152459-95-5,152459955,STI571,Glivec,"Imatinib (STI571)",sti-571,sti571,"Imatinib free base","Cgp 57148","STI 571",UNII-BKJ8M8G5HI,UNIIBKJ8M8G5HI,"Imatinib Methansulfonate",CGP-57148,CGP57148
,"152459-95-5 (free base)","152459955 (free base)",BKJ8M8G5HI,CHEMBL941,CHEBI:45783,NSC743414,"Imatinib (INN:BAN",T6230,743414,S2475,Prestw-1290,"NSC 743414",imatinib,Imatinib(STI571),IMATINIB,"Imatin
ib mesylate"}

> <pdid>
PD001319

> <targets>
{c-Kit,KIT,ABL,VEGFR-PDGFR,PDGFR}

> <classes>
{"Tyrosine kinase inhibitor"}

> <pubchem_cids>
{5291}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 27  0  0  0  0            999 V2000
   -1.3000   -8.2636    0.0000 F   0  0
   -0.0021   -7.5115    0.0000 C   0  0
   -0.0045   -6.0115    0.0000 C   0  0
    1.2934   -5.2595    0.0000 C   0  0
    2.5937   -6.0074    0.0000 C   0  0
    2.5960   -7.5075    0.0000 C   0  0
    1.2981   -8.2595    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 N   0  0
    5.1925   -3.0070    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 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
  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  1  0
 11 12  1  0
 12 13  1  0
 13  8  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 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  2  0
 24 16  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14808

> <plate>
PLATE 006

> <well>
H2

> <supplier_cmpd_name>
Paroxetine hydrochloride

> <ctcr_id>
7056

> <supplier_cmpd_id>
.

> <smiles>
Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3

> <pd_targets>
{KMT2A,MEN1,TGR,KCNH2,SLC6A2,HTR1A,HTR2A,HTR3A,SLC6A4,SLC6A3,ADRA1A,CYP3A4,P2RX4,GRK2,MPO,ADRA2A,ADRA2C,CHRM2,CHRM1,CHRM5,ADRA2B,CHRM3,ADRA1B,ADRA1D,NORA,CYP2D6,CHRM4,THPO,CYP1A2,NFKB1,MAPK1,LMNA,TP53
,NET,PMP22,ABCB11,RORC,TACR1,MTOR,SIGMAR1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ABCB1,ADRB1,ADRB2,ADRB3,DRD2,HRH1,HTR2B,DRD1,DRD5}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Transporter,"Membrane receptor","Unclassified protein","Other cytosolic protein","Other nuclear protein","Transcription factor",Reader,"Voltage-gated ion c
hannel","Electrochemical transporter","Family A G protein-coupled receptor","Ligand-gated ion channel","Cytochrome P450",Kinase,Oxidoreductase,"Primary active transporter","Nuclear receptor",Bromodoma
in,"Potassium channels","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","5HT3 receptor","Cytochrome P450 family 3","P2X receptor","Protein Kinase","Cytochrome P450 famil
y 2","Cytochrome P450 family 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Voltage-gated calcium channel","Voltage-gated potassium channel","SLC0
6 neurotransmitter transporter family","Monoamine receptor","Cytochrome P450 family 3A","AGC protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 1A","CMGC protein kinase group","
ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Serotonin receptor","Adrenergic receptor","Cytochrome P450 3A4"
,"AGC protein kinase GRK family","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Neuroki
nin receptor","Atypical protein kinase PIKK family","Dopamine receptor","Histamine receptor","AGC protein kinase BARK subfamily","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Ion channels",Receptors,Transporters,Enzymes,"Other protein targets","Voltage-gated ion channels","G protein-coupled receptors","Ligand-gated ion channels","SLC superfamily of solute carriers","Cyto
chrome P450","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","ATP-binding cassette transporter family","Nuclear hormone receptors","Sigma receptors","Potassium channels","5-Hydroxytryptamine receptor
s","5-HT<sub>3</sub> receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"CYP3 family","P2X receptors","AGC: Containing PKA",PKG,"PKC families","Acetylcholine receptors (muscarinic)","
CYP2 family: drug metabolising subset","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCB subfamily","1F. Retinoic acid-related orphans","Tachykinin receptors",Atypical,"Dopamine rece
ptors","Histamine receptors","Voltage-gated potassium channels","Monoamine transporter subfamily","G protein-coupled receptor kinases (GRKs)","Mitogen-activated protein kinases (MAP kinases)","Phospha
tidyl inositol 3' kinase-related kinases (PIKK) family","Beta-adrenergic receptor kinases (&beta;ARKs)","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction","Signal Transduction","Neuronal System",Disease,Metabolism,"Immune System",Hemostasis,"Cell Cycle","Developmental Biology","Gene expression (Transcription)","Cardiac conduction",
"Signaling by GPCR","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Metabolism of lipids","Infectious disease","Intracellular signaling by second messengers","Innate
 Immune System","Biological oxidations","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system",Mitotic,"Cell Cycle Checkpoints","Nervous system development","RNA Polym
erase II Transcription","Abacavir transport and metabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter c
learance","SLC transporter disorders","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","DAG and IP3 signaling","ROS and RNS production in phagocytes","Phase I - Funct
ionalization of compounds","Platelet Aggregation (Plug Formation)","Signaling by Interleukins","Toll-like Receptor Cascades","M Phase","G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation
 of Schwann cell myelination","Metabolism of steroids","Generic Transcription Pathway","SARS-CoV Infections","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Serotonin cleara
nce from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of DHA-derived SPMs","Cell recruitment (pro-inflammatory response)","CaM pathway","Events a
ssociated with phagocytolytic activity of PMN cells","Defective SLC6A2 causes orthostatic intolerance (OI)","Cytochrome P450 - arranged by substrate type","Interleukin-1 family signaling","Toll Like R
eceptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","Transcriptional Regula
tion by TP53","Potential therapeutics for SARS","Amine ligand-binding receptors","Biosynthesis of maresins","Purinergic signaling in leishmaniasis infection","Calmodulin induced events",Xenobiotics,"I
nterleukin-1 signaling","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response
 and Cell Migration","Peptide ligand-binding receptors","Regulation of TP53 Activity","Serotonin receptors",Adrenoceptors,"Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","CYP2
E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Stabilization 
of p53","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Tachykinin receptors bind tachykinins","Regulation of TP53 Expression and Degradation","Dopamine receptors","Histamine r
eceptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","E
RK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HTR2A,SLC6A2,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{"3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine","3(1,3benzodioxol5yloxymethyl)4(4fluorophenyl)piperidine","3-((1,3-Benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine","3((1,3Be
nzodioxol5yloxy)methyl)4(4fluorophenyl)piperidine",Frosinor,Motivan,Paxetil,PaxPar,NCGC00182968-01,NCGC0018296801,paroxetinehydrochloride,"Seroxat (Salt/Mix)",3-((2H-1,3((2H1,3-benzo,3benzo,T1636,SAM0
02548935,"Paroxetine hydrochloride",CPD001453706}

> <pdid>
PD002925

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4691}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 44 42  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 O   0  0
    2.6000    0.0000    0.0000 N   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 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 N   0  0
   11.6999    0.7500    0.0000 C   0  0
   11.6999    2.2500    0.0000 O   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
   15.5999   -1.5000    0.0000 O   0  0
   16.8999    0.7500    0.0000 N   0  0
   16.8999    2.2500    0.0000 O   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
   22.0998    0.7500    0.0000 C   0  0
   23.3998    0.0000    0.0000 C   0  0
   24.6998    0.7500    0.0000 N   0  0
   25.9998    0.0000    0.0000 C   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
   29.8998    0.7500    0.0000 C   0  0
   29.8998    2.2500    0.0000 O   0  0
   31.1998    0.0000    0.0000 N   0  0
   31.1998   -1.5000    0.0000 O   0  0
   32.4998    0.7500    0.0000 C   0  0
   33.7997    0.0000    0.0000 C   0  0
   35.0997    0.7500    0.0000 C   0  0
   36.3997    0.0000    0.0000 C   0  0
   37.6997    0.7500    0.0000 C   0  0
   38.9990    0.0004    0.0000 N   0  0
   42.7997    1.8750    0.0000 C   0  0
   42.7997    0.3750    0.0000 S   0  0
   42.7997   -1.1250    0.0000 O   0  0
   41.5004   -0.3746    0.0000 O   0  0
   44.0990   -0.3746    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  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
 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
 18 19  1  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 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14809

> <plate>
PLATE 006

> <well>
H3

> <supplier_cmpd_name>
Deferoxamine Mesylate

> <ctcr_id>
2205

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.C[S](O)(=O)=O

> <pd_targets>
{KDM4E,FFP,GAA,LMNA,ALD,RGS7,RGS8,RGS19,RGS16,RGS4,DOHH,HIF1A}

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

> <pathway_chembl>
{Enzymes,"Other protein targets","Chromatin modifying enzymes","3.2.1.- Glycosidases","Regulators of G protein Signaling (RGS) proteins","1.14.11.- Histone demethylases","R7 family","R4 family","RZ fa
mily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Metabolism of proteins","Signal Transduction","Cellular responses to external stimuli","Diseases of metabolism",Mitotic,"Protein folding","Signaling by GPCR","Post-translational
 protein modification","Cellular responses to stress","Diseases of carbohydrate metabolism","M Phase","Chaperonin-mediated protein folding","GPCR downstream signalling","Gamma carboxylation","hypusine
 formation and arylsulfatase activation","Cellular response to hypoxia","Glycogen storage diseases","Mitotic Metaphase and Anaphase","Cooperation of PDCL (PhLP1) and TRiC/CCT in G-protein beta folding
","G alpha (i) signalling events","Hypusine synthesis from eIF5A-lysine","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage disease type II (GAA)","Mitotic An
aphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"chelating agent"}

> <synonyms>
{"Deferoxamine mesylate",138-14-7,138147,"138 14 7","Desferrioxamine B mesylate",Desferal,"Deferoxamine mesilate","Desferrioxamine mesylate","Deferoxamine B mesylate","Deferoxamine (mesylate)","Defero
xamine methanesulfonate",Desfer,T1637,1500224,Prestw-725,"Deferoxamine Mesylate","DEFEROXAMINE MESYLATE"}

> <pdid>
PD009835

> <targets>
{}

> <classes>
{"chelating agent (Fe & Al)"}

> <pubchem_cids>
{44229148,62881,24883429}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   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
   -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 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
    9.0939    0.7637    0.0000 C   0  0
   10.3903    1.5181    0.0000 C   0  0
   11.6919    0.7726    0.0000 C   0  0
   12.9884    1.5271    0.0000 C   0  0
   11.6971   -0.7274    0.0000 C   0  0
   10.4007   -1.4818    0.0000 C   0  0
   10.4059   -2.9818    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
  8 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  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 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14810

> <plate>
PLATE 006

> <well>
H4

> <supplier_cmpd_name>
Amitraz

> <ctcr_id>
6353

> <supplier_cmpd_id>
.

> <smiles>
CN(\C=N\c1ccc(C)cc1C)\C=N\c2ccc(C)cc2C

> <pd_targets>
{CYP3A4,ADRA2A}

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

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family",Adrenoceptors}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Class
 A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins","Amine ligand-binding receptors","Biosynthesis of maresin-like SPMs",Adrenoceptors}

> <broad_targets>
{ADRA1A,ADRA2A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{AMITRAZ,33089-61-1,33089611,Mitac,Taktic,Triazid,Azaform,Mitaban,Acarac,BAAM,Azadieno,Ectodex,Edrizar,"Amitraz estrella","Fumilat A",Amitraze,"Upjohn U-36059","Upjohn U36059","Boots BTS 27419",BTS-27
419,BTS27419,Ovasyn,"NSC 324552",1,5-Di(2,5Di(2,4-dimethylphenyl)-3-methyl-1,4dimethylphenyl)3methyl1,3,5-triaza,5triaza,T1632,1505299,Amitraz}

> <pdid>
PD000958

> <targets>
{Adrenergic Receptor,Monoamine Oxidase,Parasite}

> <classes>
{scabicide,Anti-infection,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{36324}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 11  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
   -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  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14811

> <plate>
PLATE 006

> <well>
H5

> <supplier_cmpd_name>
Dopamine hydrochloride

> <ctcr_id>
5628

> <supplier_cmpd_id>
.

> <smiles>
NCCc1ccc(O)c(O)c1

> <pd_targets>
{OPRD1,OPRK1,OPRM1,DRD2,DRD3,ADRA2A,ADRA2B,ADRA2C,DRD1,DRD4,DRD5,ADRA1A,ADRA1B,ADRA1D,HSD17B10,MAPT,THPO,HTR7,SLC6A4,HTR5B,TAAR1,ADRB1,ADRB2,ARPP19,ALDH1A1,RECQL,TDP1,SLC6A3,ADORA2B,KDM4E,HIF1A,FFP,HT
R1A,SLC6A2,MAPK1,TP53,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,HTR5A,ALD,APEX1,LMNA,BLM,GAA,TGR,PMP22,GFER,MTNR1A,MTOR,MTNR1B,SLC22A3,ALOX5}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Unclassified protein",Transporter,"Epigenetic regulator","Transcription factor","Other nuclear protein","Family A G protein-coupled receptor",Oxi
doreductase,"Electrochemical transporter",Hydrolase,Eraser,Transferase,Kinase,Lyase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","L
ysine demethylase","Protein Kinase","Short peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Jumonji domain
-containing","CMGC protein kinase group","Monoamine-derivative receptor (family A GPCR)","Atypical protein kinase group","SLC22 family of organic cation and anion transporters","Opioid receptor","Dopa
mine receptor","Adrenergic receptor","Serotonin receptor","Trace amine receptor","Adenosine receptor","CMGC protein kinase MAPK family","Melatonin receptor","Atypical protein kinase PIKK family","CMGC
 protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","Dopamine receptors","5-H
ydroxytryptamine receptors","SLC6 neurotransmitter transporter family","Trace amine receptor",Adrenoceptors,"Adenosine receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","Melatonin receptors",Atypical,"SLC22 family of organic cation and anion transporters","Monoamine transporter subfamily","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inos
itol 3' kinase-related kinases (PIKK) family","Organic cation transporters (OCT)","ERK subfamily","FRAP subfamily","Eicosanoid turnover",Lipoxygenases}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System",Hemostasis,"DNA Repair","Cellular responses to external stimuli","Immune System","Cell Cycle","Developmental Biology","Protein localization"
,"Gene expression (Transcription)","Transport of small molecules","Signaling by GPCR","Infectious disease","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Platelet
 activation","signaling and aggregation","Biological oxidations","DNA Double-Strand Break Repair","Disorders of transmembrane transporters","Cellular responses to stress","Innate Immune System","Cell 
Cycle Checkpoints","Base Excision Repair",Mitotic,"Diseases of metabolism","Nervous system development","Mitochondrial protein import","RNA Polymerase II Transcription","SLC-mediated transmembrane tra
nsport","GPCR ligand binding","Leishmania infection","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","Platelet Aggregation (Plug Formation)","N
eurotransmitter clearance","Phase I - Functionalization of compounds","Nonhomologous End-Joining (NHEJ)","SLC transporter disorders","Cellular response to hypoxia","Toll-like Receptor Cascades","G1/S 
DNA Damage Checkpoints","Resolution of Abasic Sites (AP sites)","M Phase","Homology Directed Repair","Diseases of carbohydrate metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelinati
on","GPCR downstream signalling","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Class A/1 (Rhodopsin-like receptors)","Leishmania parasit
e growth and survival","Activation of NMDA receptors and postsynaptic events","Serotonin clearance from the synaptic cleft","Ethanol oxidation","Defective SLC6A3 causes Parkinsonism-dystonia infantile
 (PKDYS)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Defective SLC6A2 causes orthostatic intolerance (OI)","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DN
A damage checkpoint","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Anneal
ing (SSA)","Glycogen storage diseases","G alpha (i) signalling events","Transcriptional Regulation by TP53","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Anti-inflammat
ory response favouring Leishmania parasite infection","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","PCNA-Dependent Long Pa
tch Base Excision Repair","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","Organic cation transport","Dopamine re
ceptors","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs",Adrenoceptors,"Serotonin receptors","MAP kinase activation","Stabilization of p53","Nuclear
 Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E
3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs a
re inactivated","Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived 13-s
eries resolvins"}

> <broad_targets>
{DBH,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR7,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{HYDROXYTYRAMIN,dopamine,"4-(2-Aminoethyl)benzene-1,2-diol","4(2Aminoethyl)benzene1,2diol",3-Hydroxytyramine,3Hydroxytyramine,51-61-6,51616,Dopamin,Hydroxytyramin,Oxytyramine,"3,4-dihydroxyphenethylam
ine","3,4dihydroxyphenethylamine",intropin,Dophamine,"2-(3,4-dihydroxyphenyl)ethylamine","2(3,4dihydroxyphenyl)ethylamine",4-(2-Aminoethyl)catechol,4(2Aminoethyl)catechol,hydroxytyramine,Dopami,T1644,
T3412,1505155,"Dopamine hydrochloride","3,4-Dihydroxyphenylethanol",3-HYDROXYTYRAMINE}

> <pdid>
PD000596

> <targets>
{}

> <classes>
{dopaminergic}

> <pubchem_cids>
{681}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14812

> <plate>
PLATE 006

> <well>
H6

> <supplier_cmpd_name>
Aminophylline

> <ctcr_id>
4712

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14813

> <plate>
PLATE 006

> <well>
H7

> <supplier_cmpd_name>
Melatonine

> <ctcr_id>
1534

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14814

> <plate>
PLATE 006

> <well>
H8

> <supplier_cmpd_name>
Fludrocortisone acetate

> <ctcr_id>
594

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 10  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  5
    3.9000    2.2500    0.0000 C   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 N   0  3
    0.0007    0.0004    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7992    0.0004    0.0000 O   0  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
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   1  -1   5   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14815

> <plate>
PLATE 006

> <well>
H9

> <supplier_cmpd_name>
Methacholine Chloride

> <ctcr_id>
2790

> <supplier_cmpd_id>
.

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

> <pd_targets>
{CHRM4,CHRM2,CHRM3,CHRM1,DRD5,GALR3,BLM,MAPT,CHRM5,TSHR,LEF}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other cytosolic protein","Family A G protein-coupled receptor",Protease,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Metallo protease","Mo
noamine receptor","Short peptide receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Acetylcholine receptor","Dopamine receptor","Galanin receptor","Metallo protease M34 fam
ily"}

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

> <pathway_reactome>
{"Signal Transduction",Disease,"DNA Repair","Neuronal System","Signaling by GPCR","Infectious disease","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","GPCR ligand binding","L
eishmania infection","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Class A/1 (Rhodopsin-like receptors)","Leish
mania parasite growth and survival","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax
 toxins","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Peptide ligand-binding receptors","HDR through Homologous Recombination (HRR)","Post NMD
A receptor activation events","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream
 of NMDARs","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{CHRM2,CHRM4}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"Methacholine chloride",62-51-1,62511,"Acetyl-beta-methylcholine chloride","Acetylbetamethylcholine chloride",Provocholine,"Mecholyl chloride","Methacholine (chloride)","Acetyl-2-methylcholine Chlori
de","Acetyl2methylcholine Chloride","1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, chloride","1Propanaminium, 2(acetyloxy)N,N,Ntrimethyl, chloride",(2-Aceto,(2Aceto,T1682,1500391,Prestw-759,"Methac
holine Chloride","METHACHOLINE CHLORIDE"}

> <pdid>
PD009277

> <targets>
{mAChR}

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

> <pubchem_cids>
{6114}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 64 71  0  0  1  0            999 V2000
    2.3980    5.1974    0.0000 C   0  0
    1.0617    4.5159    0.0000 C   0  0
   -0.2000    5.2900    0.0000 C   0  0  2  0  0  0
   -0.2341    6.7896    0.0000 O   0  0
   -0.2000    4.0900    0.0000 C   0  0
   -1.2300    3.5100    0.0000 C   0  0
   -2.2500    4.0900    0.0000 C   0  0
   -2.2500    5.2900    0.0000 N   0  0
   -3.9200    5.5000    0.0000 C   0  0
   -5.4100    4.7800    0.0000 C   0  0
   -5.7000    3.1300    0.0000 C   0  0
   -4.9700    1.7900    0.0000 C   0  0
   -6.0100    0.6800    0.0000 N   0  0
   -7.4000    1.3200    0.0000 C   0  0
   -8.8100    0.7400    0.0000 C   0  0
  -10.0200    1.6700    0.0000 C   0  0
   -9.8300    3.1800    0.0000 C   0  0
   -8.4200    3.7700    0.0000 C   0  0
   -7.2000    2.8400    0.0000 C   0  0
   -3.3800    1.2800    0.0000 C   0  0  1  0  0  0
   -1.8700    1.9700    0.0000 C   0  0
   -4.3011    0.1350    0.0000 C   0  0
   -5.7734    0.4218    0.0000 O   0  0
   -3.8135   -1.2844    0.0000 O   0  0
   -4.7977   -2.4164    0.0000 C   0  0
   -2.3301    0.2513    0.0000 C   0  0
   -2.7110   -1.1720    0.0000 C   0  0
   -1.6165   -2.2180    0.0000 C   0  0
   -0.2693   -1.8150    0.0000 C   0  0
    0.1414   -0.3694    0.0000 C   0  0
   -0.9061    0.6597    0.0000 C   0  0
   -0.5303    2.1129    0.0000 O   0  0
    0.4332    2.3808    0.0000 C   0  0
    0.6269   -3.0200    0.0000 N   0  0
    2.1267   -3.0420    0.0000 C   0  0
   -0.2779   -4.1651    0.0000 C   0  0  1  0  0  0
   -0.0140   -5.6041    0.0000 C   0  0  2  0  0  0
    1.0936   -4.5926    0.0000 O   0  0
   -1.1529   -6.6124    0.0000 C   0  0  2  0  0  0
   -0.8799   -8.0880    0.0000 O   0  0
    0.5342   -8.5906    0.0000 C   0  0
    1.2952   -7.9418    0.0000 C   0  0
    0.8068  -10.0656    0.0000 O   0  0
   -2.5335   -6.1188    0.0000 C   0  0  2  0  0  0
   -2.2630   -7.5946    0.0000 C   0  0
   -3.0242   -8.2431    0.0000 C   0  0
   -3.6287   -7.0542    0.0000 C   0  0
   -5.0406   -6.5494    0.0000 C   0  0
   -5.3459   -4.5824    0.0000 C   0  0
   -4.0445   -3.8623    0.0000 N   0  0
   -3.7291   -2.4358    0.0000 C   0  0
   -2.2452   -2.2939    0.0000 C   0  0
   -1.6741   -3.6659    0.0000 C   0  0  2  0  0  0
   -2.8019   -4.6427    0.0000 C   0  0  2  0  0  0
    0.2302   -7.0636    0.0000 C   0  0
    1.1755   -7.3898    0.0000 O   0  0
   -0.9029   -8.0479    0.0000 O   0  0
   -0.6181   -9.5206    0.0000 C   0  0
   -1.2300    5.8900    0.0000 C   0  0
    8.2352    0.9101    0.0000 O   0  0
    8.2352   -0.5899    0.0000 S   0  0
    8.2352   -2.0899    0.0000 O   0  0
    6.9359   -1.3395    0.0000 O   0  0
    9.5344   -1.3395    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  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
 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 19  2  0
 19 11  1  0
 19 14  1  0
 12 20  1  0
 20 21  1  0
 21  6  1  0
 20 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 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
 31 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 36 34  1  1
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  6
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  1
 45 46  1  0
 44 47  1  0
 47 48  2  3
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 53 52  1  6
 53 28  1  0
 53 36  1  0
 53 54  1  0
 54 44  1  0
 54 50  1  6
 37 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
  8 59  1  0
 59  3  1  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 61 64  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14816

> <plate>
PLATE 006

> <well>
H10

> <supplier_cmpd_name>
Vinblastine sulfate

> <ctcr_id>
5325

> <supplier_cmpd_id>
.

> <smiles>
CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.O[S](O)(=O)=O

> <pd_targets>
{LMNA,KMT2A,MEN1,GMNN,RECQL,BLM,MAPT,NPSR1,PMP22,MTOR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,PSMB1,PSMB2,ABCB1A,PSMB5,ABCC4,BETA-TUBULIN,SLC
O1B1,MAOB,CYP3A4,ABCB1,SLCO1B3,RORC,ALOX15,KDM4E,HIF1A,HTT,ABCB1B,ABCC2,TBXAS1,ABCB11,ABCC1,TUBB5,JUN,NR5A1}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Unclassified protein",Enzyme,"Other cytosolic protein","Membrane receptor",Reader,"Family A G protein-coupled receptor",Kinase,Bromodomain,"Peptide rec
eptor (family A GPCR)","Protein Kinase","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Neuropeptide receptor","Atypical protein kinase PIKK family","Atypical protein kinase 
FRAP subfamily","Structural protein",Transporter,"Transcription factor",Protease,"Primary active transporter","Electrochemical transporter",Oxidoreductase,"Cytochrome P450","Nuclear receptor",Eraser,"
Threonine protease","ATP-binding cassette","SLC superfamily of solute carriers","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 5","Nucle
ar hormone receptor subfamily 5","Threonine protease PBT clan","ABCB subfamily","ABCC subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 family 3A","Nuclear hor
mone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 5A","Nuclear hormone receptor subfamily 5 group A","Threonine protease T1A subfamily","Cytochrome P450 3A4","Nucl
ear hormone receptor subfamily 1 group F member 3","Cytochrome P450 5A1","Nuclear hormone receptor subfamily 5 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Neuropeptide S receptor",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily",Transporters
,"Other protein targets","Peptidases and proteinases","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Catecholamine turnover","Cytochrome P450","Nuclear hormone recepto
rs","Eicosanoid turnover","Chromatin modifying enzymes",Tubulins,"PB: Threonine (T) Peptidases","ABCB subfamily","ABCC subfamily","SLCO family of organic anion transporting polypeptides","CYP3 family"
,"1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases",CYP5,"CYP7 and CYP8 families","5A. Fushi tarazu F1-like receptors","T1: Proteasome"}

> <pathway_reactome>
{"Cell Cycle","DNA Repair","Neuronal System",Disease,"Developmental Biology","Gene expression (Transcription)",Mitotic,"DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Infecti
ous disease","Nervous system development","RNA Polymerase II Transcription","M Phase","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Neurotransmitter receptors and postsynaptic sig
nal transmission","Leishmania infection","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","G1/S Transition","HDR throug
h Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Transcriptional Regulation by TP53"
,"Mitotic Anaphase","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania par
asite infection","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflamma
tory cytokines production","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulati
on of TP53 Degradation",Hemostasis,Metabolism,"Cellular responses to external stimuli","Immune System","Metabolism of proteins","Platelet activation","signaling and aggregation","Metabolism of lipids"
,"Biological oxidations","Abacavir transport and metabolism","Cellular responses to stress","Disorders of transmembrane transporters","Innate Immune System","Post-translational protein modification","
Regulation of mitotic cell cycle","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators
 (SPMs)","Abacavir transmembrane transport","Cellular response to hypoxia","ABC transporter disorders","Fatty acid metabolism","Mitotic G2-G2/M phases","Toll-like Receptor Cascades",SUMOylation,"APC/C
-mediated degradation of cell cycle proteins","Platelet degranulation","Bile acid and bile salt metabolism","Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by 
RUNX3","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by MECP2","Defective ABCC2 causes DJS","Cytochrome P450
 - arranged by substrate type","Arachidonic acid metabolism","G2/M Transition","Toll Like Receptor 5 (TLR5) Cascade","SUMO E3 ligases SUMOylate target proteins","Activation of APC/C and APC/C:Cdc20 me
diated degradation of mitotic proteins","Recycling of bile acids and salts","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of maresins","RUNX3 Regulates Immun
e Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Regulation of MECP2 expression and activity",Eicosanoids,"Synthesis of bile acids and bile salts","Synthesis of Leukotrienes (LT) and Eoxi
ns (EX)","Centrosome maturation","MyD88 cascade initiated on plasma membrane","SUMOylation of intracellular receptors","APC/C:Cdc20 mediated degradation of mitotic proteins","Biosynthesis of maresin-l
ike SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Loss of proteins required for interphase microtubule organiz
ation from the centrosome","MAP kinase activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Loss of Nlp from mitotic centrosomes","MAP
K 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"}

> <broad_targets>
{JUN,TUBA1A,TUBB,TUBD1,TUBE1,TUBG1}

> <broad_moa>
{"microtubule inhibitor","tubulin polymerization inhibitor"}

> <synonyms>
{"Vinblastine sulfate","vincaleukoblastine,sulfate(1:1)",143-67-9,143679,1212440-53-3,1212440533,SR-05000001738,SR05000001738,MFCD08706468,SPECTRUM1500611,HMS2092C18,Pharmakon1600-01500611,Pharmakon16
0001500611,CCG-39040,CCG39040,NSC757384,NSC-757384,SR-05000001738-1,SR050000017381,SR-05000001738-2,SR050000017382,T1668,1500611,"VINBLASTINE SULFATE"}

> <pdid>
PD006244

> <targets>
{}

> <classes>
{antineoplastic,"spindle poison"}

> <pubchem_cids>
{9962911}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 25  0  0  1  0            999 V2000
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 N   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
   -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
   -5.2004    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 F   0  0
    6.4430   -1.8404    0.0000 C   0  0
    7.0533   -0.4702    0.0000 O   0  0
    7.3249   -3.0538    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  6
  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  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
  3 21  1  6
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14817

> <plate>
PLATE 006

> <well>
H11

> <supplier_cmpd_name>
CNV-1014802

> <ctcr_id>
12296

> <supplier_cmpd_id>
.

> <smiles>
C1C[C@H](N[C@H]1c1ccc(cc1)OCc1ccccc1F)C(=O)N

> <pd_targets>
{SCN7A,SCN3A,SCN5A,SCN1A,SCN2A,SCN4A,SCN10A,SCN8A,SCN9A}

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

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

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{NV101480,Raxatrigine,934240-30-9,934240309,Vixotrigine,CNV-1014802,CNV1014802,GSK1014802,GSK-1014802,BIIB074,UNII-QQS4J85K6Y,UNIIQQS4J85K6Y,"CNV 1014802","GSK 1014802",QQS4J85K6Y,BIIB-074,"Raxatrigin
e (GSK1014802)",GSK1014802(CNV1014802),(2S,5R)-5-(4-((2-fluorobenzyl)oxy)phen,5R)5(4((2fluorobenzyl)oxy)phen,T2342}

> <pdid>
PD016525

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{16046068}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 29  0  0  1  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  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
   -1.2990   -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 N   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
   -3.3339   -2.5831    0.0000 C   0  0
   -5.4333   -4.1122    0.0000 N   0  0
   -4.5494   -5.3252    0.0000 C   0  0
   -3.0579   -5.1658    0.0000 O   0  0
   -5.1570   -6.6975    0.0000 C   0  0
   -4.2753   -7.9111    0.0000 C   0  0
   -4.8854   -9.2814    0.0000 C   0  0
   -6.3772   -9.4383    0.0000 C   0  0
   -7.2589   -8.2248    0.0000 C   0  0
   -6.6488   -6.8544    0.0000 C   0  0
   -6.9872  -10.8086    0.0000 F   0  0
    6.3982   -4.6546    0.0000 Cl  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  2  0
  8  9  1  0
  9  4  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
 15 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
 23 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14818

> <plate>
PLATE 007

> <well>
A2

> <supplier_cmpd_name>
LY344864

> <ctcr_id>
12060

> <supplier_cmpd_id>
.

> <smiles>
CN(C)[C@@H]1CCc2c(C1)c1c([nH]2)ccc(c1)NC(=O)c1ccc(cc1)F.Cl

> <pd_targets>
{HTR1F,HTR2A,HTR1A,HTR1E,HTR1D,HTR2B,HTR2C,HTR1B,HTR7}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <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","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR7}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{186544-26-3,186544263,"LY 344864 HYDROCHLORIDE","LY 344864","LY-344864 Hydrochloride","LY344864 Hydrochloride","LY344864 HCl",1217756-94-9,1217756949,AOB1377,EX-A417,EXA417,SYN5199,HMS3413O04,HMS3677
O04,9747AA,ANW-62576,ANW62576,HY-13788B,HY13788B,AKOS016004319,AS-16558,AS16558,CS-0022459,CS0022459,J-011976,J011976,T2344,LY344864}

> <pdid>
PD012676

> <targets>
{5-HT1F}

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

> <pubchem_cids>
{56972176}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 27  0  0  0  0            999 V2000
    4.9460   -6.5290    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4141   -3.9859    0.0000 C   0  0
    3.8794   -1.4442    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 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 N   0  0
    1.8032   -3.1233    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 C   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 O   0  0
    0.0000    3.0000    0.0000 N   0  0
    7.8825   -5.9149    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
  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  2  0
 17  9  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 12 23  1  0
  3 24  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14819

> <plate>
PLATE 007

> <well>
A3

> <supplier_cmpd_name>
Vipadenant

> <ctcr_id>
13668

> <supplier_cmpd_id>
.

> <smiles>
Cc1c(ccc(c1)Cn1c2nc(nc(c2nn1)c1ccco1)N)N

> <pd_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3}

> <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>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","N
ucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{Vipadenant,442908-10-3,442908103,BIIB014,"BIIB 014",BIIB-014,UNII-LDR3USH1NJ,UNIILDR3USH1NJ,VER-ADO-49,VERADO49,VER-A00-11,VERA0011,VER-A00049,VERA00049,LDR3USH1NJ,V2006,CEB-4520,CEB4520,V-2006,VER-1
1135,VER11135,CHEMBL447664,"BIIB-014; CEB-4520","BIIB014; CEB4520","Vipadenant (USAN:INN)","Vipadenant (USAN/INN)","Vipadenant; BIIB-0","Vipadenant; BIIB0",T2373}

> <pdid>
PD051945

> <targets>
{A1,A2A,A3}

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

> <pubchem_cids>
{21874557}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 32  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 N   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 O   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
    3.8807    8.2579    0.0000 C   0  0
    3.8755    9.7579    0.0000 Cl  0  0
    5.1824    7.5124    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    6.4915    5.2692    0.0000 N   0  0
    7.7875    6.0260    0.0000 C   0  0
    9.0907    5.2833    0.0000 O   0  0
    7.7797    7.5260    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
   -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
   -2.5795   -7.5040    0.0000 F   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
    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  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
 14 15  1  0
 15 16  2  0
 15 17  1  0
  2 18  1  0
 18 19  1  0
 19 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
 25 27  1  0
 27 28  2  0
 28 22  1  0
 20 29  1  0
 29  1  1  0
  1 30  1  6
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14820

> <plate>
PLATE 007

> <well>
A4

> <supplier_cmpd_name>
BX-471

> <ctcr_id>
13575

> <supplier_cmpd_id>
.

> <smiles>
[C@@H]1(N(C(=O)COc2ccc(Cl)cc2NC(=O)N)CCN(Cc2ccc(F)cc2)C1)C

> <pd_targets>
{CCR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Chemokine receptor","CC chemokine receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Chemokine receptors bind chemokines"}

> <broad_targets>
{CCR1}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{X47,217645-70-0,217645700,BX-471,BX471,"BX 471","BX-471 free base","BX471 free base",ZK-811752,ZK811752,"217645-70-0 (free base)","217645700 (free base)",BX-741,BX741,UNII-76K17ZG4ZN,UNII76K17ZG4ZN,7
6K17ZG4ZN,CHEMBL232656,CHEMBL535607,"BX-471free base","BX471free base",C21H24ClFN4O3,GTPL767,SCHEMBL4586646,AOB6547,DTXSID10176164,EX-A519,EXA519,3511AH,BDBM50,T2375}

> <pdid>
PD013010

> <targets>
{"human CCR1"}

> <classes>
{Immunology/Inflammation,Microbiology&Virology}

> <pubchem_cids>
{512282}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
   -2.5981    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 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -2.5969    6.0029    0.0000 C   0  0
   -2.5945    7.5029    0.0000 C   0  0
   -1.2943    8.2509    0.0000 C   0  0
    0.0035    7.4988    0.0000 C   0  0
    0.0012    5.9988    0.0000 C   0  0
   -1.2889    9.7517    0.0000 C   0  0
    0.0124   10.4978    0.0000 O   0  0
   -2.5854   10.5060    0.0000 O   0  0
   -3.8994    3.7477    0.0000 C   0  0
   -5.1981    2.9955    0.0000 C   0  0
   -6.4994    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0975    3.7432    0.0000 C   0  0
   -9.0976    5.2432    0.0000 C   0  0
   -7.7985    5.9932    0.0000 C   0  0
   -6.4995    5.2433    0.0000 C   0  0
  -10.3988    2.9954    0.0000 N   0  3
  -11.6968    3.7472    0.0000 O   0  0
  -10.4014    1.4954    0.0000 O   0  5
  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  1  0
 12  5  1  0
 12 13  2  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
 17 20  1  0
 20 21  2  0
 20 22  1  0
 10 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
 27 31  1  0
 31 32  2  0
 31 33  1  0
M  CHG  2  31   1  33  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14821

> <plate>
PLATE 007

> <well>
A5

> <supplier_cmpd_name>
QNZ46

> <ctcr_id>
12721

> <supplier_cmpd_id>
.

> <smiles>
COc1cc2c(cc1)nc(n(c2=O)c1ccc(cc1)C(=O)O)/C=C/c1cc(ccc1)[N+](=O)[O-]

> <pd_targets>
{GRIN2C,GRIN2D,GRIN1}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","NMDA receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Ionotropic glutamate receptors"}

> <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","Long-term potentiation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{QNZ46,1237744-13-6,1237744136,QNZ-46,CHEMBL1215292,"(E)-4-(6-Methoxy-2-(3-nitrostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid","(E)4(6Methoxy2(3nitrostyryl)4oxoquinazolin3(4H)yl)benzoic acid",C24H17N3
O6,SCHEMBL12043948,AOB1047,"QNZ 46; QNZ 46",SYN5128,BCP23759,EX-A2020,EXA2020,BDBM50324401,ZINC58568533,AKOS024458353,CS-4924,CS4924,SB19537,T2362}

> <pdid>
PD012639

> <targets>
{NR2A,NR2C,NR2D,iGluR}

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

> <pubchem_cids>
{46861929}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 36  0  0  0  0            999 V2000
    7.0503  -11.0244    0.0000 C   0  0
    5.5827  -10.7143    0.0000 C   0  0
    5.1163   -9.2878    0.0000 C   0  0
    3.6479   -8.9775    0.0000 S   0  0
    2.6459  -10.0938    0.0000 O   0  0
    4.1134  -10.4035    0.0000 O   0  0
    3.1815   -7.5510    0.0000 N   0  0
    1.7131   -7.2408    0.0000 C   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
   -2.6917   -6.3197    0.0000 F   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    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 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
   -6.4995    3.7442    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2449   -4.6977    0.0000 F   0  0
  1  2  1  0
  2  3  1  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
 11 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
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  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
 28 30  1  0
 30 31  2  0
 31 25  1  0
 13 32  2  0
 32  8  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14822

> <plate>
PLATE 007

> <well>
A6

> <supplier_cmpd_name>
Vemurafenib

> <ctcr_id>
503

> <supplier_cmpd_id>
.

> <smiles>
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4)c1F

> <pd_targets>
{BRAF,MAP2K1,MAP2K2,ARAF,CHRM1,RAF1,KDR,CHRM3,MAP3K20,CHRM2,FECH,KRAS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein",Kinase,"Family A G protein-coupled receptor","Protein Kinase","Small molecule receptor (family A GPCR)","TKL protein kinase group","STE protein kinas
e group","Monoamine receptor","TK protein kinase group","TKL protein kinase RAF family","STE protein kinase STE7 family","Acetylcholine receptor","Tyrosine protein kinase VEGFR family","TKL protein ki
nase MLK family","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","G protein-coupled receptors","3.6.5.2 Small monomeric GTPases","Receptor kinases","Acetylcholine receptors (muscarinic)","RAS subfamily","TKL: Tyrosine kinase
-like","TK: Tyrosine kinase","RAF family","Receptor tyrosine kinases (RTKs)","Mixed Lineage Kinase (MLK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfamil
y"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GP
CR","MAPK family signaling cascades","Metabolism of porphyrins","Transmission across Chemical Synapses","Signaling by NTRKs","Oncogenic MAPK signaling","GPCR ligand binding","MAPK1/MAPK3 signaling","S
ignaling by VEGF","Heme biosynthesis","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NTRK1 (TRKA)","Signaling by RAS mutants","Class A/1 (Rhodopsin-like receptors)","R
AF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","Signalling to ERKs","Signaling downstream of RAS mutants","Amine ligand-binding receptors","Negati
ve regulation of MAPK pathway","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","Prolonged ERK activation events","Muscarinic acetylcholine receptors","Negative feedback reg
ulation of MAPK pathway","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","ARMS-mediated activation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{BRAF,RAF1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{Vemurafenib,918504-65-1,918504651,PLX4032,Zelboraf,1029872-54-5,1029872545,PLX-4032,RG7204,"PLX 4032","RG 7204","Vemurafenib (PLX4032, RG7204)",RO5185426,"RO 5185426",UNII-207SMY3FQT,UNII207SMY3FQT,"
Vemurafenib (PLX4032)",RG-7204,207SMY3FQT,CHEBI:63637,MFCD18074504,NSC761431,Ve,T2382,761431,S1267,"NSC 761431",vemurafenib}

> <pdid>
PD003414

> <targets>
{Raf,"B-RafV600E kinase Inhibitor",Autophagy}

> <classes>
{BRAF inhibitor,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{42611257}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 33  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
    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 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 N   0  0
   -7.8003    1.4887    0.0000 C   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
  -12.9883   -1.5272    0.0000 F   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -6.4964   -0.7598    0.0000 C   0  0
   -7.7931   -1.5140    0.0000 C   0  0
   -7.7884   -3.0140    0.0000 C   0  0
   -6.4871   -3.7599    0.0000 N   0  0
   -6.4824   -5.2599    0.0000 C   0  0
   -5.1904   -3.0059    0.0000 C   0  0
   -5.1950   -1.5059    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  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
 12 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
 19 21  1  0
 21 22  2  0
 22 16  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14823

> <plate>
PLATE 007

> <well>
A7

> <supplier_cmpd_name>
Pimavanserin

> <ctcr_id>
11124

> <supplier_cmpd_id>
.

> <smiles>
CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1

> <pd_targets>
{HTR2C,HTR2A}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

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

> <broad_targets>
{DRD2,HTR2A}

> <broad_moa>
{"serotonin receptor inverse agonist"}

> <synonyms>
{Pimavanserin,706779-91-1,706779911,"706779 91 1",ACP-103,ACP103,"ACP 103",1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea,1(4Fluorobenzyl)3(4isobutoxybenzyl)1(1methylpiperidin
4yl)urea,"1 (4 Fluorobenzyl) 3 (4 isobutoxybenzyl) 1 (1 methylpiperidin 4 yl)urea",UNII-JZ963P0DIK,UNIIJZ963P0DIK,"UNII JZ963P0DIK","Pimavanserin free base",JZ963P0DIK,"706779-91-1 (free base)","70677
9911 (free base)","706779 91 1 (free base)","Pimavanserin (INN)",706782-28-7,706782287,"706782 28 7",Pimanavserin,methyltrimeth,T2076}

> <pdid>
PD008625

> <targets>
{5-HT2A}

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

> <pubchem_cids>
{10071196}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 34  0  0  1  0            999 V2000
    9.2539   -2.0322    0.0000 C   0  0
    8.3394   -0.8432    0.0000 C   0  0
    7.2718    0.2039    0.0000 C   0  0
    7.2686    1.7039    0.0000 C   0  0
    8.3270    2.7668    0.0000 C   0  0
    9.8270    2.7700    0.0000 C   0  0
   10.8899    1.7116    0.0000 C   0  0
   10.8931    0.2117    0.0000 C   0  0
    9.8347   -0.8513    0.0000 C   0  0
    6.8516   -1.0438    0.0000 N   0  0
    5.9346    0.1432    0.0000 C   0  0
    4.4481   -0.0574    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.7956   -2.6321    0.0000 C   0  0
    6.2821   -2.4315    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
    1.8032   -3.1233    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0  1  0  0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7504   -7.0088    0.0000 N   0  0
    4.2462   -6.8960    0.0000 C   0  0
    4.8963   -5.5442    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
   18.3931   -2.1194    0.0000 Cl  0  0
   15.8931   -2.1194    0.0000 Cl  0  0
   13.3931   -2.1194    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  2  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  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
 23 24  2  0
 24 16  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14824

> <plate>
PLATE 007

> <well>
A8

> <supplier_cmpd_name>
MCOPPB trihydrochlride

> <ctcr_id>
12645

> <supplier_cmpd_id>
.

> <smiles>
CC1(CCCCCCC1)N1CCC(CC1)n1c2ccccc2nc1[C@H]1CNCCC1.Cl.Cl.Cl

> <pd_targets>
{OPRL1,OPRK1,OPRD1,OPRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Gene expression (Transcription)","RNA Polymerase II Transcri
ption","Generic Transcription Pathway","GPCR downstream signalling","Transcriptional Regulation by MECP2","G alpha (i) signalling events","MECP2 regulates neuronal receptors and channels","Opioid Sign
alling","G-protein activation"}

> <broad_targets>
{OPRL1}

> <broad_moa>
{"nociceptin/orphanin FQ receptor agonist"}

> <synonyms>
{"MCOPPB trihydrochloride",1108147-88-1,1108147881,UNII-SIO8DBP4K7,UNIISIO8DBP4K7,SIO8DBP4K7,1028969-49-4,1028969494,"MCOPPB (hydrochloride)","MCOPPB trihydrochloride/",C26H40N4.3ClH,ABP000953,AKOS024
457793,CS-0413,CS0413,HY-13101,HY13101,"MCOPPB triHydrochloride|1108147-88-1","MCOPPB triHydrochloride|1108147881",Y0261,T2071,"MCOPPB trihydrochlride"}

> <pdid>
PD032808

> <targets>
{"Opioid Receptor"}

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

> <pubchem_cids>
{25208093}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 16  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
   -2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
   -1.6237   -2.6861    0.0000 C   0  0
   -2.5320   -3.8798    0.0000 N   0  0
   -3.9480   -3.3848    0.0000 C   0  0
   -3.9149   -1.8852    0.0000 C   0  0  1  0  0  0
   -3.4611   -0.4005    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    5.0987   -1.1897    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
  7  5  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11  7  1  0
 11 12  1  0
 12  7  1  0
  2 13  1  0
  1 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14825

> <plate>
PLATE 007

> <well>
A9

> <supplier_cmpd_name>
Amitifadine hydrochloride

> <ctcr_id>
12038

> <supplier_cmpd_id>
.

> <smiles>
c1(c(ccc(c1)[C@]12CNC[C@H]1C2)Cl)Cl.Cl

> <pd_targets>
{SLC6A3,NET,SLC6A4,SLC6A2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Disorders of transmembrane transporters","Transmission across Chemical Synapses","SLC transporter disorders","Neurotransmitter clearance","Defective SLC6A3 causes Parkinson
ism-dystonia infantile (PKDYS)","Serotonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)"}

> <broad_targets>
{SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"serotonin transporter (SERT) inhibitor"}

> <synonyms>
{"AMITIFADINE HYDROCHLORIDE","Amitifadine HCl",410074-74-7,410074747,"Amitifadine (hydrochloride)",UNII-R01R720TVG,UNIIR01R720TVG,R01R720TVG,"Amitifadine hydrochloride (USAN)","410074-74-7 (HCl)","410
074747 (HCl)",(1R,5S)-1-(3,5S)1(3,4-DICHLOROPHENYL)-3-AZABICYCLO(3.1.0)HEXANE,4DICHLOROPHENYL)3AZABICYCLO(3.1.0)HEXANE,T2092,"Amitifadine hydrochloride"}

> <pdid>
PD063348

> <targets>
{5-HT,Dopamine,"Norepinephrine (NE)"}

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

> <pubchem_cids>
{11680542}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 33  0  0  0  0            999 V2000
    8.2880   -0.5183    0.0000 C   0  0
    6.8199   -0.8258    0.0000 C   0  0
    6.3509   -2.2515    0.0000 N   0  0
    7.3538   -3.3681    0.0000 C   0  0
    8.8224   -3.0588    0.0000 C   0  0
    9.8263   -4.1733    0.0000 C   0  0
   11.2935   -3.8612    0.0000 C   0  0
   11.7568   -2.4346    0.0000 C   0  0
   10.7529   -1.3200    0.0000 C   0  0
    9.2858   -1.6321    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4165   -3.9867    0.0000 O   0  0
    3.8794   -1.4442    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 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 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
   -0.6923   -4.0811    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  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
  3 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
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 14  1  0
 22 23  2  0
 21 24  1  0
 17 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_L2600_Neuronal signaling compound library

> <id>
14826

> <plate>
PLATE 007

> <well>
A10

> <supplier_cmpd_name>
Emapunil

> <ctcr_id>
13202

> <supplier_cmpd_id>
.

> <smiles>
CCN(Cc1ccccc1)C(=O)Cn1c2nc(ncc2n(c1=O)C)c1ccccc1

> <pd_targets>
{TSPO}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{"Other protein targets","Mitochondrial-associated proteins"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{TSPO}

> <broad_moa>
{"benzodiazepine receptor ligand"}

> <synonyms>
{Emapunil,226954-04-7,226954047,AC-5216,AC5216,XBD173,"AC 5216",XBD-173,UNII-OG837L732J,UNIIOG837L732J,N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)acetamide,NbenzylNethyl2(7methyl8ox
o2phenyl7Hpurin9(8H)yl)acetamide,CHEMBL513922,OG837L732J,SX-5216,SX5216,"Emapunil (INN)",Emapunil(AC-5216),Emapunil(AC5216),N-benzyl-N-ethyl-2-(7-methyl-8,NbenzylNethyl2(7methyl8,T2371}

> <pdid>
PD012565

> <targets>
{"TSPO ligand"}

> <classes>
{Others}

> <pubchem_cids>
{6433109}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 28  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8975   -2.2510    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
    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   -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
   -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    3.0007    0.0000 N   0  0
   -3.8959    3.7529    0.0000 C   0  0
   -3.8936    5.2529    0.0000 C   0  0
   -2.5933    6.0009    0.0000 N   0  0
   -1.2955    5.2488    0.0000 C   0  0
   -1.2979    3.7488    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  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
 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 13  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_L2600_Neuronal signaling compound library

> <id>
14827

> <plate>
PLATE 007

> <well>
A11

> <supplier_cmpd_name>
SB 742457

> <ctcr_id>
2581

> <supplier_cmpd_id>
.

> <smiles>
O=[S](=O)(c1ccccc1)c2cnc3c(cccc3N4CCNCC4)c2

> <pd_targets>
{HTR6,HTR1A,HTR2A,HTR7,DRD2}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","Dopamine receptors"
}

> <broad_targets>
{HTR6}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{SK74245,607742-69-8,607742698,Intepirdine,SB-742457,SB742457,GSK-742457,GSK742457,"SB 742457",RVT-101,RVT101,3-(PHENYLSULFONYL)-8-(PIPERAZIN-1-YL)QUINOLINE,3(PHENYLSULFONYL)8(PIPERAZIN1YL)QUINOLINE,"
Quinoline, 3-(phenylsulfonyl)-8-(1-piperazinyl)-","Quinoline, 3(phenylsulfonyl)8(1piperazinyl)","GSK 742457",UNII-2IOB2M82HY,UNII2IOB2M82HY,3-Phenylsulfonyl-8-(piperazin-1-yl)quinolin,3Phenylsulfonyl8
(piperazin1yl)quinolin,T1774,S2894}

> <pdid>
PD010528

> <targets>
{5-HT Receptor}

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

> <pubchem_cids>
{11256720}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 C   0  0
   -1.2990    0.7500    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
   -1.2946   -3.7531    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -5.1904    1.5090    0.0000 N   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -7.7884    1.5180    0.0000 N   0  0
   -6.4971   -0.7365    0.0000 N   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -5.2059   -2.9909    0.0000 N   0  0
    0.0000    3.0000    0.0000 I   0  0
    2.6003    1.4978    0.0000 O   0  0
    3.8983    0.7459    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
  7  9  1  0
  5 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  1  0
 17 11  1  0
 17 18  2  0
  3 19  1  0
  2 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14828

> <plate>
PLATE 007

> <well>
B2

> <supplier_cmpd_name>
AF 353

> <ctcr_id>
12831

> <supplier_cmpd_id>
.

> <smiles>
c1c(c(cc(c1C(C)C)Oc1c[nH]c(=N)[nH]c1=N)I)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{865305-30-2,865305302,AF-353,AF353,"AF 353","2,4-Pyrimidinediamine, 5-(5-iodo-4-methoxy-2-(1-methylethyl)phenoxy)-","2,4Pyrimidinediamine, 5(5iodo4methoxy2(1methylethyl)phenoxy)","5-(5-iodo-4-methoxy
-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine","5(5iodo4methoxy2propan2ylphenoxy)pyrimidine2,4diamine","5-(5-IODO-2-ISOPROPYL-4-METHOXYPHENOXY)PYRIMIDINE-2,4-DIAMINE","5(5IODO2ISOPROPYL4METHOXYPHENOXY)
PYRIMIDINE2,4DIAMINE",CHEMBL5263,T2087}

> <pdid>

> <targets>
{P2X3,P2X Receptor}

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

> <pubchem_cids>
{15953802}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14829

> <plate>
PLATE 007

> <well>
B3

> <supplier_cmpd_name>
AM281

> <ctcr_id>
11708

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 35  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
   -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
   -6.4914    3.7570    0.0000 C   0  0
   -6.4893    5.2578    0.0000 C   0  0
   -7.7875    6.0109    0.0000 C   0  0
   -7.7854    7.5117    0.0000 N   0  0
   -9.0818    8.2663    0.0000 C   0  0
   -9.0766    9.7663    0.0000 C   0  0
   -7.7750   10.5118    0.0000 N   0  0
   -6.4785    9.7573    0.0000 C   0  0
   -6.4837    8.2573    0.0000 C   0  0
   -7.7698   12.0125    0.0000 C   0  0
   -6.4670   12.7561    0.0000 C   0  0
   -6.4594   14.2561    0.0000 C   0  0
   -7.7547   15.0126    0.0000 C   0  0
   -9.0575   14.2691    0.0000 C   0  0
   -9.0650   12.7692    0.0000 C   0  0
  -10.4931   12.3128    0.0000 C   0  0
  -11.3686   13.5308    0.0000 C   0  0
  -10.4809   14.7399    0.0000 S   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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  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  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
  2 31  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14830

> <plate>
PLATE 007

> <well>
B4

> <supplier_cmpd_name>
Brexpiprazole

> <ctcr_id>
11127

> <supplier_cmpd_id>
.

> <smiles>
c1c(nc2c(c1)ccc(c2)OCCCCN1CCN(CC1)c1cccc2c1ccs2)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{913611-97-9,913611979,"913611 97 9",OPC-34712,OPC34712,"OPC 34712",7-(4-(4-(Benzo(b)thiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one,7(4(4(Benzo(b)thiophen4yl)piperazin1yl)butoxy)quinolin2(1H)o
ne,"7 (4 (4 (Benzo(b)thiophen 4 yl)piperazin 1 yl)butoxy)quinolin 2(1H) one",UNII-2J3YBM1K8C,UNII2J3YBM1K8C,"UNII 2J3YBM1K8C",2J3YBM1K8C,7-(4-(4-(1-Benzothiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(
1H)-one,7(4(4(1Benzothiophen4yl)piperazin1yl)butoxy)quinolin2(1H)one,"7 (4 (4 (1 Benzothiophen 4 yl)piperazin 1 yl)butoxy)quinolin 2(1H) one",7-(4-(4-(1-benzothiophe,7(4(4(1benzothiophe,"7 (4 (4 (1 be
nzothiophe",T2306,Brexpiprazole}

> <pdid>

> <targets>
{5-HT1A,5-HT2A,¦Á1B-adrenergic receptor,¦Á2C receptors,D2L,5-HT Receptor,Dopamine Receptor}

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

> <pubchem_cids>
{11978813}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 17  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 N   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 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1972   -1.5121    0.0000 O   0  0
    6.4998   -0.7667    0.0000 C   0  0
    6.5050    0.7333    0.0000 N   0  0
    7.7965   -1.5208    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  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  2  0
  6 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_L2600_Neuronal signaling compound library

> <id>
14831

> <plate>
PLATE 007

> <well>
B5

> <supplier_cmpd_name>
Felbamate

> <ctcr_id>
1328

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)OCC(COC(N)=O)c1ccccc1

> <pd_targets>
{SMN1,CYP2D6,NPSR1,PKM,CHRM1,CYP1A2,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor","Ion channel",Reader,"Cytochrome P450","Family A G protein-coupled receptor","Ligand-gated ion channel","Methyl-lysine/arginine binding protein","Cyt
ochrome P450 family 2","Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Ionotropic glutamate receptor","Tudor domain","Cytochrome P450 family 2D
","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 1A","NMDA receptor","Cytochrome P450 2D6","Neuropeptide receptor","Acetylcholine receptor","Cytochrome P450 1A1"
}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Cytochrome P450","G protein-coupled receptors","2.7.1.40 Pyruvate kinases","Ligand-gated ion channels","CYP2 family: drug metabolising subset","Neuropeptide S recept
or","Acetylcholine receptors (muscarinic)","CYP1 family","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Metabolism of RNA",Metabolism,Disease,"Signal Transduction","Neuronal System","Metabolism of non-coding RNA","Biological oxidations","Infectious disease","Metabolism of carbohydrates","Signaling by 
GPCR","Transmission across Chemical Synapses","snRNP Assembly","Phase I - Functionalization of compounds","Leishmania infection","Glucose metabolism","GPCR ligand binding","Neurotransmitter receptors 
and postsynaptic signal transmission","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival",Glycolysis,"Class A/1 (Rhodopsin-like receptors)","Activation of NMDA rec
eptors and postsynaptic events",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Post NMDA receptor activation events","CYP2E1 reactio
ns","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CREB1 phosphorylation through NMD
A receptor-mediated activation of RAS signaling","Long-term potentiation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{felbamate,25451-15-4,25451154,"25451 15 4",Felbatol,"2-Phenylpropane-1,3-diyl dicarbamate","2Phenylpropane1,3diyl dicarbamate","2 Phenylpropane 1,3 diyl dicarbamate","2-Phenyl-1,3-propanediol dicarba
mate","2Phenyl1,3propanediol dicarbamate","2 P",T1946,1505600,Felbamate,FELBAMATE}

> <pdid>
PD002715

> <targets>
{}

> <classes>
{antiepileptic,anticonvulsant}

> <pubchem_cids>
{3331}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
   14.4671   -3.6675    0.0000 C   0  0
   13.4687   -4.7869    0.0000 C   0  0
   11.9990   -4.4827    0.0000 C   0  0
   11.0000   -5.6028    0.0000 C   0  0
    9.5303   -5.2986    0.0000 N   0  0
    8.5303   -6.4166    0.0000 C   0  0
    7.0621   -6.1095    0.0000 C   0  0
    6.5938   -4.6845    0.0000 C   0  0
    7.5939   -3.5665    0.0000 C   0  0
    9.0621   -3.8735    0.0000 C   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.6589   -2.9478    0.0000 N   0  0
    3.1905   -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
    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 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.3339    2.5831    0.0000 C   0  0
    4.8256    2.7399    0.0000 C   0  0
    5.7073    1.5264    0.0000 C   0  0
    5.0972    0.1561    0.0000 C   0  0
    3.6065    0.0000    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  1  0
  9 10  1  0
 10  5  1  0
  8 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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 27 22  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14832

> <plate>
PLATE 007

> <well>
B6

> <supplier_cmpd_name>
Piboserod

> <ctcr_id>
12053

> <supplier_cmpd_id>
.

> <smiles>
CCCCN1CCC(CC1)CNC(=O)c1c2n(CCCO2)c2ccccc12

> <pd_targets>
{HTR4,HTR2B}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors"}

> <broad_targets>
{HTR2B,HTR4}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{Piboserod,152811-62-6,152811626,SB-207266,SB207266,UNII-4UQ3S81B25,UNII4UQ3S81B25,SB207256,4UQ3S81B25,"152811-62-6 (free base)","152811626 (free base)","SB 207266","Piboserod (INN:BAN)","Serotonin 5-
HT4 Receptor Antagonists","Serotonin 5HT4 Receptor Antagonists",SB207266(Piboserod),"Piboserod, SB-207266","Piboserod, SB207266",GTPL225,SCHEMBL467339,CHEMBL356359,T2278}

> <pdid>
PD008698

> <targets>
{5-HT4,5-HT Receptor}

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

> <pubchem_cids>
{177336}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 37  0  0  1  0            999 V2000
   -0.3991  -13.3044    0.0000 C   0  0
    1.0960  -13.4245    0.0000 C   0  0
    1.9490  -12.1896    0.0000 N   0  0
    3.4443  -12.3076    0.0000 C   0  0
    4.2942  -11.0717    0.0000 C   0  0
    3.6488   -9.7176    0.0000 N   0  0
    2.1534   -9.5996    0.0000 C   0  0
    1.3035  -10.8356    0.0000 C   0  0
    4.4967   -8.4792    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 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 C   0  0  2  0  0  0
   -3.8964    0.7545    0.0000 C   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -6.4994   -0.7433    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   -3.7433    0.0000 C   0  0
   -5.2004   -2.9933    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
  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  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  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  1
 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  2  0
 32 18  1  0
 32 33  1  0
 33 16  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14833

> <plate>
PLATE 007

> <well>
B7

> <supplier_cmpd_name>
AEE788

> <ctcr_id>
7140

> <supplier_cmpd_id>
.

> <smiles>
CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)c5ccccc5)c4c3

> <pd_targets>
{RET,EGFR,KDR,ERBB2,ERBB3,ERBB4,FLT1,YES1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Ret family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src
 family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal 
growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Neuronal System",Disease,"Nervous system development","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapse
s","Infectious disease","Axon guidance","GPCR downstream signalling","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","RET signaling","G alp
ha (q) signalling events","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","VEGF ligand-receptor interactions","Leishmania parasite growth and survival","Semaphorin intera
ctions","Gastrin-CREB signalling pathway via PKC and MAPK","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","VEGF binds to VEGFR leading to receptor dimerization","Anti-infl
ammatory response favouring Leishmania parasite infection","Sema4D in semaphorin signaling","EGFR Transactivation by Gastrin","Long-term potentiation","FCGR3A-mediated IL10 synthesis","Sema4D induced 
cell migration and growth-cone collapse"}

> <broad_targets>
{EGFR,ERBB2,ERBB4,FGFR2,FGFR3,KDR}

> <broad_moa>
{"EGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{"EE788 (NVPAEE788",497839-62-0,497839620,AEE788,AEE-788,"AEE 788",NVP-AEE788,NVPAEE788,"AEE788 (NVP-AEE788)","AEE788 (NVPAEE788)",UNII-F9JLR95I3I,UNIIF9JLR95I3I,GNF-Pf-5343,GNFPf5343,F9JLR95I3I,NVP-A
EE-788,C27H32N6,AEE,cc-434,cc434,MLS006011277,SCHEMBL613756,CHEMBL587723,GTPL7643,BDBM26105,CHEBI:40629,AEE788/,"AEE788; NVP-","AEE788; NVP",S1486}

> <pdid>
PD011169

> <targets>
{EGFR(HER),HER2,EGFR,Flt,VEGFR}

> <classes>
{}

> <pubchem_cids>
{10297043}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 33  0  0  0  0            999 V2000
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    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
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   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    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
    3.8978    3.7504    0.0000 C   0  0
    3.8987    5.2504    0.0000 F   0  0
    5.1966    3.0000    0.0000 F   0  0
    5.1972    4.4998    0.0000 F   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
   10.1978   -3.3762    0.0000 Cl  0  0
    7.6978   -3.3762    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  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  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  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 28 12  1  0
  7 29  1  0
 29 30  1  0
 30  4  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14834

> <plate>
PLATE 007

> <well>
B8

> <supplier_cmpd_name>
Flupenthixol dihydrochloride

> <ctcr_id>
11131

> <supplier_cmpd_id>
.

> <smiles>
OCCN1CCN(CCC=C2c3c(Sc4c2cccc4)ccc(C(F)(F)F)c3)CC1.Cl.Cl

> <pd_targets>
{CYP3A4,SIGMAR1,CYP2D6,DRD2,KCNK2,HTR2C,DRD5,ADRA2C,HTR1A,SLC22A1,CYP1A2,DRD3,NFKB1,THPO,TP53,MAPK1,CYP2C19,CHRM1,TSHR,HTR2A,WDR48,GMNN,PMP22,KMT2A,MEN1,LMNA,NFO,HTT,USP1,RORC,ALD,MAPT,DRD1,DRD4,FFP,M
TOR,ADRA1A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Transporter,"Other cytosolic protein","Unclassified protein","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion
 channel","Electrochemical transporter",Kinase,"Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Potassium channels","SLC superfamily of solute carriers"
,"Cytochrome P450 family 1","Protein Kinase","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Monoamine receptor","Two-pore domain potassium channel","SLC22 
family of organic cation and anion transporters","Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 family 2C","Glycohormone receptor","Cytochrome P450 3A4","Cytochrome P450 2D6"
,"Dopamine receptor","Serotonin receptor","Adrenergic receptor","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Cytochrome P450 2C19","Acetylcholine receptor","CMGC protein kinase ERK1","Epig
enetic regulator","Other nuclear protein",Reader,Hydrolase,Protease,"Nuclear receptor",Transferase,Bromodomain,"Cysteine protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","N
uclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family
","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Ion channels",Transporters,"Cytochrome P450","Sigma receptors","G protein-coupled receptors","Voltage-gated ion channels","SLC superfamily of solute carrier
s","Kinases (EC 2.7.x.x)","CYP3 family","CYP2 family: drug metabolising subset","Dopamine receptors","Potassium channels","5-Hydroxytryptamine receptors",Adrenoceptors,"SLC22 family of organic cation 
and anion transporters","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors","Two P domain potassium channels","Organic
 cation transporters (OCT)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Nuclear hormone receptors","1F. Retinoic acid-related orphans",Atypical,"Phosphatidyl inositol 3' kinase-
related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Neuronal System","Transport of small molecules","Immune System",Hemostasis,"Cell Cycle","Metabolism of lipids","Infectious disease","Biological oxidations","
Signaling by GPCR","Potassium Channels","SLC-mediated transmembrane transport","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints","Innate 
Immune System","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Phase I - Functionalization of compounds","GPCR ligand binding","Tandem pore domain potassium channels
","Leishmania infection","Transport of bile salts and organic acids","metal ions and amine compounds","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints",
"Toll-like Receptor Cascades","Biosynthesis of DHA-derived SPMs","Potential therapeutics for SARS","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","TWIK related p
otassium channel (TREK)","Leishmania parasite growth and survival","Organic cation/anion/zwitterion transport","Interleukin-1 family signaling","p53-Dependent G1/S DNA damage checkpoint","Toll Like Re
ceptor 5 (TLR5) Cascade","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Organic cation transport","Interl
eukin-1 signaling","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Dopamine receptors","Serotonin receptors"
,"ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Stabilization 
of p53","MAP kinase activation","Muscarinic acetylcholine receptors","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs a
re inactivated","Developmental Biology","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Nervous system development","RNA P
olymerase II Transcription","Transmission across Chemical Synapses","Signaling by PDGFR in disease","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelinati
on","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by cytosolic PDGFRA and PDGFRB fusion proteins","G1/S Transition","Mitotic Me
taphase and Anaphase","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Activatio
n of the pre-replicative complex","Mitotic Anaphase","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Regulati
on of TP53 Activity","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Reg
ulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,CHRM1,DRD1,DRD2,DRD3,DRD5,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"Flupenthixol dihydrochloride",2413-38-9,2413389,51529-01-2,51529012,"cis-(Z)-Flupentixol Dihydrochloride","cis(Z)Flupentixol Dihydrochloride","Fupentixol dihydrochloride",(E/Z)-Fupentixol,(E/Z)Fupen
tixol,DTXSID9058737,"(E/Z)-Fupentixol Dihydrochloride","(E/Z)Fupentixol Dihydrochloride",AOB3077,BCP09435,BCP12120,AKOS024457954,T2564}

> <pdid>
PD013866

> <targets>
{Dopamine}

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

> <pubchem_cids>
{17011}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 16  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    4.0317    0.7359    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
    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
  6  7  2  0
  7  3  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
 12 14  2  0
 14  8  1  0
 14 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14835

> <plate>
PLATE 007

> <well>
B9

> <supplier_cmpd_name>
Dexmedetomidine

> <ctcr_id>
6271

> <supplier_cmpd_id>
.

> <smiles>
CC(c1c[nH]cn1)c2cccc(C)c2C

> <pd_targets>
{ADRA2B,ADRA2A,ADRA1A,ADRA1D,ADRA2C,NISCH,SLC6A2,MAOB,ADRA1B,MAOA}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein",Transporter,Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter",Oxidoreductase,"Small molecule receptor (family A GPCR)","SLC supe
rfamily of solute carriers","Monoamine receptor","SLC06 neurotransmitter transporter family","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Catecholamine turnover",Adrenoceptors,"SLC6 neurotransmitter transporter family","Monoamine transpor
ter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Signaling by GPCR","Disorders of transmembrane transporters","Biological oxidations","GPCR ligand binding","SLC transporter disorders","Phase I - Functionali
zation of compounds","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine Oxidase reactions","Amine ligand-binding receptors","Biogenic amines are oxida
tively deaminated to aldehydes by MAOA and MAOB",Adrenoceptors}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{86347-14-0,86347140,Medetomidinum,"4-(1-(2,3-Dimethylphenyl)ethyl)-1H-imidazole","4(1(2,3Dimethylphenyl)ethyl)1Himidazole",Medetomidina,Medetomidine,"Medetomidinum (Latin)","Medetomidina (Spanish)","
4-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole","4(1(2,3dimethylphenyl)ethyl)1Himidazole","5-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole","5(1(2,3dimethylphenyl)ethyl)1Himidazole",(+-)-4-,(+)4,S3075,Dexm
edetomidine}

> <pdid>
PD013841

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{68602}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 35 37  0  0  0  0            999 V2000
    8.6361    4.5567    0.0000 Cl  0  0
    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 N   0  0
   -2.5245    2.0171    0.0000 C   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -3.4702    4.4390    0.0000 C   0  0
   -3.2444    5.9227    0.0000 N   0  0
   -1.8472    6.4683    0.0000 C   0  0
   -4.4159    6.8609    0.0000 C   0  0
   -4.1901    8.3446    0.0000 C   0  0
   -2.9882    9.1803    0.0000 C   0  0
   -3.8734   10.3883    0.0000 C   0  0
   -4.0362   11.8795    0.0000 C   0  0
   -5.4090   12.4840    0.0000 C   0  0
   -5.5689   13.9763    0.0000 O   0  0
   -4.3577   14.8612    0.0000 C   0  0
   -6.6190   11.5974    0.0000 C   0  0
   -7.9938   12.1994    0.0000 O   0  0
   -9.2024   11.3111    0.0000 C   0  0
   -6.4561   10.1062    0.0000 C   0  0
   -5.0833    9.5017    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
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.3277   -4.5763    0.0000 O   0  0
    2.3908   -5.7477    0.0000 C   0  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  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  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 16  1  0
 27 18  1  0
  9 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  6  2  0
 31 32  1  0
 32 33  2  0
 33  4  1  0
 33 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14836

> <plate>
PLATE 007

> <well>
B10

> <supplier_cmpd_name>
Ivabradine hydrochloride

> <ctcr_id>
4239

> <supplier_cmpd_id>
.

> <smiles>
Cl.COc1cc2CCN(CCCN(C)CC3Cc4cc(OC)c(OC)cc34)C(=O)Cc2cc1OC

> <pd_targets>
{HCN1,HCN4,HCN2,HCN3}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Cyclic nucleotide-regulated channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Cyclic nucleotide-regulated channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","HCN channels"}

> <broad_targets>
{HCN1,HCN3,HCN4}

> <broad_moa>
{"HCN channel blocker","potassium channel blocker","sodium channel blocker"}

> <synonyms>
{AKOS026750529,A808815,"Ivabradine R-Isomer HCl","Ivabradine RIsomer HCl",148849-68-7,148849687,"Ivabradin D3 HCl","ent-Ivabradine Hydrochloride","entIvabradine Hydrochloride",AKOS015951195,AK-46411,A
K46411,DS-002722,DS002722,FT-0659345,FT0659345,FT-0670577,FT0670577,T2535,S2086,"Ivabradine hydrochloride","Ivabradine HCl"}

> <pdid>
PD000477

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{53394924,22034064}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    5.7036   -6.3609    0.0000 N   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5942   -7.8772    0.0000 O   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    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
    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
   -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
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    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  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
  6 16  1  0
 16 17  2  0
 17  4  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14837

> <plate>
PLATE 007

> <well>
B11

> <supplier_cmpd_name>
Rufinamide

> <ctcr_id>
2021

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)c1cn(Cc2c(F)cccc2F)nn1

> <pd_targets>
{CA5A,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,GRM5}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Lyase,"Voltage-gated ion channel","Family C G protein-coupled receptor","Voltage-gated sodium channel","Small molecule receptor (family C GPCR)","Neurotransmi
tter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","G protein-coupled receptors","Voltage-gated ion channels","Metabotropic glutamate receptors","Voltage-gated sodium channels"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Developmental Biology","Reversible hydration of carbon dioxide","Signaling by GPCR","Nervous system development","GPCR downstream signalling","Axon guidance","G alph
a (q) signalling events","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{GRM5,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"voltage-gated sodium channel blocker"}

> <synonyms>
{Rufinamide,106308-44-5,106308445,Inovelon,Banzel,"1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide","1(2,6Difluorobenzyl)1H1,2,3triazole4carboxamide","Cgp 33101",CGP-33101,CGP33101,"1-((2,6-dif
luorophenyl)methyl)-1H-1,2,3-Triazole-4-carboxamide","1((2,6difluorophenyl)methyl)1H1,2,3Triazole4carboxamide",Xilep,"RUF 331",RUF-331,RUF331,1-((2,1((2,6-difluorophenyl)methyl)triazole-4-,6difluoroph
enyl)methyl)triazole4,T2523,S1256}

> <pdid>
PD002724

> <targets>
{Sodium Channel,Others}

> <classes>
{Transmembrane Transporters,Others}

> <pubchem_cids>
{129228}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 19  0  0  1  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  0  0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0  1  0  0  0
   -2.1519   -3.7886    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
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  6  8  1  1
  8  9  1  0
  9 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  3
 16 17  1  0
 17  8  1  0
 17 11  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14838

> <plate>
PLATE 007

> <well>
C2

> <supplier_cmpd_name>
Didanosine

> <ctcr_id>
4950

> <supplier_cmpd_id>
.

> <smiles>
OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Didanosine,Prestw-153,Prestw153,CPD000058576,T2578,SAM001246673}

> <pdid>
PD000482

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{50599}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 27  0  0  0  0            999 V2000
   11.6883   -8.2536    0.0000 C   0  0
   10.3908   -7.5010    0.0000 O   0  0
   10.3929   -6.0001    0.0000 C   0  0
    9.0946   -5.2471    0.0000 C   0  0
    9.0967   -3.7463    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
    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
    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
   -2.5981    1.5000    0.0000 N   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  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  6  1  0
  9 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  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 15  1  0
 25 21  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14839

> <plate>
PLATE 007

> <well>
C3

> <supplier_cmpd_name>
Prucalopride

> <ctcr_id>
1371

> <supplier_cmpd_id>
.

> <smiles>
COCCCN1CCC(CC1)NC(=O)c2cc(Cl)c(N)c3CCOc23

> <pd_targets>
{AP4S1,HTR4,HTR3A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","Small molecule receptor (family A GPCR)","5HT3 receptor","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Ligand-gated ion channels","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Vesicle-mediated transport",Disease,"Neuronal System","Membrane Trafficking","Infectious disease","Transmission across Chemical Synapses","trans-Golgi Network Vesicle Budding","Leishmania infection"
,"Neurotransmitter receptors and postsynaptic signal transmission","Lysosome Vesicle Biogenesis","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite inf
ection","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HTR4}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{Prucalopride,179474-81-8,179474818,Motegrity,UNII-0A09IUW5TP,UNII0A09IUW5TP,0A09IUW5TP,C18H26ClN3O3,CHEMBL117287,R-093877,R093877,"179474-81-8 (free base)","179474818 (free base)",resotrans,"Prucalop
ride (USAN:INN:BAN)",PubChem22481,"Prucalopride (USAN/INN)",DSSTox_CID_31459,DSSToxCID31459,DSSTox-CID-31459,"DSSTox CID 31459",DSSTox_RID_9734,DSSToxRID9734,DSSTox-RID-9734,"DSSTox RID 9734",T2542,S2
875}

> <pdid>
PD009298

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{3052762}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 20  0  0  0  0            999 V2000
    4.4688   -9.0963    0.0000 O   0  0
    3.5939   -7.8779    0.0000 C   0  0
    2.1013   -8.0269    0.0000 O   0  0
    4.2111   -6.5099    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 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 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    5.2311   -3.4009    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
  6  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
 14 16  1  0
 16 17  2  0
 17 11  1  0
  8 18  1  0
 18  5  1  0
 18 19  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14840

> <plate>
PLATE 007

> <well>
C4

> <supplier_cmpd_name>
Tolmetin

> <ctcr_id>
11144

> <supplier_cmpd_id>
.

> <smiles>
O=C(O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C

> <pd_targets>
{HPGD,PTGS1,AKR1B1,GLO1,PTGS2,CXCL8}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Oxidoreductase,Lyase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","1.-.-.- Oxidoreductases","Prostaglandin synthases",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","The citric acid (TCA) cycle and respiratory electron transport","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)
","Fatty acid metabolism","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Metabolism 
of steroid hormones","Pyruvate metabolism","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of D-series resolvins","Synthesis of Prostaglandins (PG) and Thrombox
anes (TX)","Pregnenolone biosynthesis","Biosynthesis of DPAn-3 SPMs","Peptide ligand-binding receptors","Chemokine receptors bind chemokines"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{tolmetin,26171-23-3,26171233,"1-Methyl-5-p-toluoylpyrrole-2-acetic acid","1Methyl5ptoluoylpyrrole2acetic acid",Tolectin,Tolmetine,"Tolmetina (DCIT)",McN-2559,McN2559,Tolmetina,Tolmetino,Tolmetinum,"T
olmetine (INN-French)","Tolmetine (INNFrench)","Tolmetinum (INN-Latin)","Tolmetinum (INNLatin)","Tolmetino (INN-Spanish)","Tolmetino (INNSpanish)","1H-Pyrrole-2-acetic acid","1HPyrrole2acetic acid",1,
T2550,Tolmetin}

> <pdid>
PD009991

> <targets>
{COX-1,COX-2,COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{5509}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 25  0  0  0  0            999 V2000
    8.8990   -3.9134    0.0000 H   0  3
    6.3990   -3.9134    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
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    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
   -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
   -3.9570   -5.3730    0.0000 C   0  0
   -4.9646   -6.4843    0.0000 C   0  0
   -4.2191   -7.7859    0.0000 C   0  0
   -2.7508   -7.4791    0.0000 N   0  0
   -1.6353   -8.4793    0.0000 C   0  0
   -1.9433   -9.9482    0.0000 C   0  0
   -0.8264  -10.9494    0.0000 C   0  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  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12 13  2  0
 13  5  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 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14841

> <plate>
PLATE 007

> <well>
C5

> <supplier_cmpd_name>
Alizapride hydrochloride

> <ctcr_id>
3143

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].COc1cc2[nH]nnc2cc1C(=O)NCC3CCCN3CC=C

> <pd_targets>
{DRD2}

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

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

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

> <broad_targets>
{}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{Limican,Vergentan,Pliyivsn,"Alizaprid hydrochlorid",HY-A0125A,HYA0125A,DTXSID20974759,MFCD02183928,AC-6819,AC6819,CS-0019741,CS0019741,Q27258431,AKOS015896577,T2574,S4257,Prestw-451,"Alizapride hydro
chloride","Alizapride HCl"}

> <pdid>
PD009499

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6410734,49853452}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 26  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
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.3882    2.1623    0.0000 N   0  0
    1.6774    3.4832    0.0000 C   0  0
    0.2015    3.2154    0.0000 C   0  0
   -0.8792    4.2531    0.0000 C   0  0
   -0.5213    5.7098    0.0000 O   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
   -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
    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
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13  7  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 21  2  0
 21  6  1  0
 21 16  1  0
  5 22  1  0
 22 23  1  0
 23  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14842

> <plate>
PLATE 007

> <well>
C6

> <supplier_cmpd_name>
Alcaftadine

> <ctcr_id>
11145

> <supplier_cmpd_id>
.

> <smiles>
CN1CCC(=C2c3ncc(C=O)n3CCc3ccccc23)CC1

> <pd_targets>
{HRH1}

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

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

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

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{Alcaftadine,147084-10-4,147084104,Lastacaft,R89674,UNII-7Z8O94ECSX,UNII7Z8O94ECSX,R-89674,"R 89674",7Z8O94ECSX,CHEBI:71023,"Lastacaft (TN)","Alcaftadine (USAN:INN)",alcaftadina,alcaftadinum,1794775-8
0-6,1794775806,"Alcaftadine (JAN/USAN/INN)",GTPL7587,SCHEMBL1602418,CHEMBL120174,T2533}

> <pdid>
PD009235

> <targets>
{"H1 receptor","H2 receptor","H4 receptor"}

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

> <pubchem_cids>
{19371515}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 34  0  0  0  0            999 V2000
    7.6994    4.5206    0.0000 C   0  0
    6.1994    4.5163    0.0000 N   0  0
    5.3212    3.3003    0.0000 N   0  0
    3.8941    3.7597    0.0000 C   0  0
    2.5972    3.0060    0.0000 C   0  0
    1.2961    3.7523    0.0000 C   0  0
    1.2918    5.2523    0.0000 C   0  0
    2.5887    6.0060    0.0000 C   0  0
    3.8898    5.2597    0.0000 C   0  0
    5.3143    5.7273    0.0000 C   0  0
    5.7736    7.1552    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -0.0014    1.5008    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 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1977    2.9828    0.0000 N   0  0
   -5.1903    1.4820    0.0000 C   0  0
   -6.4841    0.7230    0.0000 C   0  0
   -6.4738   -0.7770    0.0000 C   0  0
   -5.1696   -1.5180    0.0000 C   0  0
   -5.1592   -3.0180    0.0000 C   0  0
   -3.8757   -0.7590    0.0000 C   0  0
   -3.8861    0.7409    0.0000 C   0  0
   -2.5708   -1.5004    0.0000 S   0  0
   -1.2773   -0.7410    0.0000 N   0  0
   -2.5595   -3.0004    0.0000 O   0  0
   -1.2663   -2.2408    0.0000 O   0  0
   -2.6005    2.9949    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  9  1  0
  9  4  1  0
  9 10  2  0
 10  2  1  0
 10 11  1  0
  6 12  1  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  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
 25 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
 18 31  2  0
 31 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14843

> <plate>
PLATE 007

> <well>
C7

> <supplier_cmpd_name>
Pazopanib

> <ctcr_id>
2306

> <supplier_cmpd_id>
.

> <smiles>
Cn1nc2cc(ccc2c1C)N(C)c3ccnc(Nc4ccc(C)c(c4)[S](N)(=O)=O)n3

> <pd_targets>
{RET,ABL1,ABL2,JAK3,MAPK10,DDR2,LCK,EIF2AK2,PTK6,RAF1,MAP4K2,FGR,FYN,MYLK2,ROS1,STK36,PLK4,MAP2K4,EPHB6,FGFR3,MAP3K11,TXK,LIMK1,MAP3K10,CAMK1G,LIMK2,STK10,KIT,FLT4,FGFR1,FLT1,CDK16,PDGFRB,FRK,TNIK,MAP
K8,NEK2,DDR1,TGFBR2,KDR,MAP4K1,MAP4K3,BMP2K,MAP2K6,CDK11A,MAP3K9,LYN,FLT3,PI4KB,RIPK1,BLK,AURKC,SIK1,TIE1,ACHE,IGF1R,JAK2,GAK,RIOK2,ALK,FER,FGFR2,RIPK2,BRAF,CAMK1,NLK,TTK,PDGFRA,AAK1,ACVR2B,FGFR4,YES1
,MAP3K2,SYK,PTK2,EGFR,CSF1R,CDPK1,MERTK,STK16,MAP4K4,MAP4K5,CDK11B,PIP5K1C,PIP4K2C,MAP3K19,IRAK3,MET,BMPR1B,CDK7,TNK1,TAOK3,TAOK2,MAPK9,FES,HCK,TAOK1,LTK,IRAK1,TYK2,AURKA,TEK,MARK3,AURKB,MAP3K1,MAP2K5
,SRC,SRMS,SIK2,SLK,TNK2,NEK5,ABCB11,ABCC4,ITK,FGF1,SH2B3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transporter,"Secreted protein",Kinase,Transferase,Hydrolase,"Primary active transporter","Protein Kinase","ATP-binding cassette","TK protein kinase group","CMGC protein 
kinase group","Other protein kinase group","TKL protein kinase group","STE protein kinase group","CAMK protein kinase group","Atypical protein kinase group","ABCB subfamily","ABCC subfamily","Tyrosine
 protein kinase Ret family","Tyrosine protein kinase Abl family","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase S
rc family","Other protein kinase PEK family","TKL protein kinase RAF family","STE protein kinase STE20 family","CAMK protein kinase MLCK family","Tyrosine protein kinase Sev family","Other protein kin
ase ULK family","Other protein kinase PLK family","STE protein kinase STE7 family","Tyrosine protein kinase FGFR family","TKL protein kinase MLK family","Tyrosine protein kinase Tec family","TKL prote
in kinase LISK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase VEGFR family","CMGC protein kinase CDK family","Other protein kinase NEK famil
y","TKL protein kinase STKR family","Other protein kinase NAK family","TKL protein kinase RIPK family","Other protein kinase AUR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase I
nsR family","Atypical protein kinase RIO family","Tyrosine protein kinase Fer family","Other protein kinase TTK family","STE protein kinase STE11 family","Tyrosine protein kinase Syk family","Tyrosine
 protein kinase Fak family","Tyrosine protein kinase Axl family","TKL protein kinase IRAK family","Tyrosine protein kinase Met family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Alk
 family","CMGC protein kinase JNK subfamily","Other protein kinase PKR","STE protein kinase KHS subfamily","Tyrosine protein kinase SrcA","TKL protein kinase MLK subfamily","TKL protein kinase LIMK su
bfamily","STE protein kinase SLK subfamily","CMGC protein kinase TAIRE subfamily","STE protein kinase MSN subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase PITSLRE subfamily",
"CAMK protein kinase QIK subfamily","Atypical protein kinase RIO2 subfamily","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase nmo subfamily","STE protein kinase MEKK2","CMGC protein kin
ase CDK7 subfamily","STE protein kinase TAO subfamily","CAMK protein kinase MARK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","Acetylcholine turnover","ATP-binding cassette transporter family","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK
 families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases",Atypical,"ABCB subfamily","ABCC subfamily
","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","Myosin Light Chain Kinase (MLCK) family","STE7 family","CA
MK1 family","Cyclin-dependent kinase (CDK) family","1-phosphatidylinositol 4-kinase family","CAMK-like (CAMKL) family","RIO family","STE11 family","Type I PIP kinases (1-phosphatidylinositol-4-phospha
te 5-kinase family)","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","JNK subfamily","PEK family",
"RAF family","KHS subfamily","Unc-51-like kinase (ULK) family","Polo-like kinase (PLK) family","Mixed Lineage Kinase (MLK) family","LIM domain kinase (LISK) family","SLK subfamily","TAIRE subfamily","
MSN subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Receptor serine/threonine kinase (RSTK) family","Numb-associated kinase (NAK) family","PITSLRE subfamily","Receptor intera
cting protein kinase (RIPK) family","Aurora kinase (Aur) family","QIK subfamily","RIO2 subfamily","nmo subfamily","TTK family","NAK family","STE20 subfamily","Interleukin-1 receptor-associated kinase 
(IRAK) family","CDK7 subfamily","TAO subfamily","MARK subfamily","Type XIV RTKs: RET","Abl family","Janus kinase (JakA) family","Type XVI RTKs: DDR (collagen receptor) family","Src family","Other PEK 
family kinases","Type XVII RTKs: ROS receptors","Type XIII RTKs: Ephrin receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","MLK subfamily","Tec family","LIMK subfamily","Ty
pe III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type II receptor serine/threonine kinases","Type XII RTKs: TIE family of 
angiopoietin receptors","Type II RTKs: Insulin receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fer family","Syk family","Fak family","Type XI RTKs: TAM (TYRO3-","AXL
- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type I receptor serine/threonine kinases","Ack family"}

> <pathway_reactome>
{"Developmental Biology",Disease,"Immune System","Extracellular matrix organization","Cell Cycle","Signal Transduction","Cellular responses to external stimuli","Gene expression (Transcription)",Metab
olism,"Circadian Clock","Vesicle-mediated transport","Metabolism of RNA","Neuronal System",Hemostasis,"Nervous system development","Infectious disease","Cytokine Signaling in Immune system","Innate Im
mune System","Non-integrin membrane-ECM interactions",Mitotic,"MAPK family signaling cascades","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor
 Tyrosine Kinases","Intracellular signaling by second messengers","Cellular responses to stress","RNA Polymerase II Transcription","Metabolism of lipids","Membrane Trafficking","rRNA processing","Tran
smission across Chemical Synapses","Signaling by WNT","Signaling by NODAL","Cell surface interactions at the vascular wall","Signaling by TGFB family members","Signaling by Non-Receptor Tyrosine Kinas
es","Platelet activation","signaling and aggregation","Adaptive Immune System","Axon guidance","Leishmania infection","Signaling by Interleukins","Toll-like Receptor Cascades","HIV Infection","Influen
za Infection","Mitotic G1 phase and G1/S transition","MAPK1/MAPK3 signaling","Mitotic G2-G2/M phases","Signaling by FGFR in disease","Oncogenic MAPK signaling","Fc epsilon receptor (FCERI) signaling",
"Neutrophil degranulation","Signaling by KIT in disease","Signaling by VEGF","PIP3 activates AKT signaling","Cellular Senescence","Regulation of mitotic cell cycle","Signaling by TGF-beta Receptor Com
plex in Cancer","Generic Transcription Pathway","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","trans-Golgi Network Vesic
le Budding","rRNA processing in the nucleus and cytosol","Signaling by SCF-KIT","Signaling by NTRKs","Neurotransmitter receptors and postsynaptic signal transmission","Beta-catenin independent WNT sig
naling","Signaling by PDGFR in disease","Clathrin-mediated endocytosis","Regulation of signaling by NODAL","Signaling by FGFR","Signaling by BMP","M Phase","Interferon Signaling","Signaling by PTK6","
Metabolism of steroids","Response to elevated platelet cytosolic Ca2+","TCR signaling","FLT3 Signaling","RET signaling","Parasite infection","Signaling by ROBO receptors","Interleukin-2 family signali
ng","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","NS1 Mediated Effects on Host Pathways","G1 Phase","RAF/MAP kinase cascade","Leishmania parasite growth and survival","G2/M
 Transition","EPH-Ephrin signaling","Signaling by FGFR3 in disease","Signaling by RAS mutants","FCERI mediated Ca+2 mobilization","Semaphorin interactions","Drug resistance of KIT mutants","VEGF ligan
d-receptor interactions","Signaling by FGFR1 in disease","Negative regulation of the PI3K/AKT network","PTEN Regulation","Oxidative Stress Induced Senescence","APC/C-mediated degradation of cell cycle
 proteins","Loss of Function of SMAD2/3 in Cancer","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","PI Metabolism","Toll Like Receptor 4 (TLR4) Cascad
e","Transcriptional regulation by RUNX1","Glycerophospholipid biosynthesis","IGF1R signaling cascade","Golgi Associated Vesicle Biogenesis","Major pathway of rRNA processing in the nucleolus and cytos
ol","Signaling by FGFR2 in disease","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic events","Ca2+ pathway","Drug resistance of PDGFR mutants","Cargo recognition for clathrin
-mediated endocytosis","Signaling by FGFR4","Transcriptional Regulation by VENTX","Toll Like Receptor 2 (TLR2) Cascade","HIV Life Cycle","Mitotic Metaphase and Anaphase","Interferon alpha/beta signali
ng","PTK6 Down-Regulation","Bile acid and bile salt metabolism","Platelet degranulation","Generation of second messenger molecules","Negative regulation of FLT3","Leishmania phagocytosis","Role of ABL
 in ROBO-SLIT signaling","Interleukin-15 signaling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Inhibition of PKR","Cyclin D associate
d events in G1","Negative regulation of MAPK pathway","Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","EPHB-mediated forward signaling","Signaling by FGFR3
 point mutants in cancer","Signaling downstream of RAS mutants","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant 
receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of PTEN stability and activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SMAD2/
3 Phosphorylation Motif Mutants in Cancer","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","IRS-mediated signalling","Synthesis of PIPs at the Golgi membrane","MyD88-independent TLR
4 cascade","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PC","IRS-related events triggered by IGF1R","FGFR2 mutant receptor activation","Signalling to ERKs","Post NM
DA receptor activation events","Imatinib-resistant PDGFR mutants","Downstream signaling of activated FGFR4","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Toll Like Receptor TLR6
:TLR2 Cascade","Late Phase of HIV Life Cycle","CRMPs in Sema3A signaling","Mitotic Anaphase","Regulation of IFNA signaling","Signalling to ERK5","Synthesis of bile acids and bile salts","FCGR3A-mediat
ed phagocytosis","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Negative feedback regulation of MAPK pathway","FCGR3A-mediate
d IL10 synthesis","Nef and signal transduction","Loss of proteins required for interphase microtubule organization from the centrosome","FGFR3 mutant receptor activation","Sema4D induced cell migratio
n and growth-cone collapse","Signaling by activated point mutants of FGFR1","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Acetylation","Recruitment of mit
otic centrosome proteins and complexes","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activated point mutants of FGFR2","Prolonged ERK activation events","Activation of RAC1 downstream of NMD
ARs","FRS-mediated FGFR4 signaling","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Separation 
of Sister Chromatids","Regulation of TP53 Activity through Phosphorylation","Signalling to RAS","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events med
iated by MAP kinases","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Signaling by act
ivated point mutants of FGFR3","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","PI5P Regulates TP53 Acetylation","IKK complex recruitment medi
ated by RIP1","activated TAK1 mediates p38 MAPK activation","ARMS-mediated activation","HIV Transcription Elongation","p38MAPK events","Activation of the AP-1 family of transcription factors","APC-Cdc
20 mediated degradation of Nek2A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CSF1R,FGF1,FGFR1,FGFR3,FLT1,FLT4,ITK,KDR,KIT,PDGFRA,PDGFRB,SH2B3}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Pazopanib,444731-52-6,444731526,GW786034,UNII-7RN5DR86CK,UNII7RN5DR86CK,"Pazopanib (GW-786034)","Pazopanib (GW786034)","GW 786034",790713-33-6,790713336,7RN5DR86CK,"GW 78603",CHEBI:71219,MFCD11616589
,NCGC00188865-01,NCGC0018886501,DSSTox_CID_28659,DSSToxCID28659,DSSTox-CID-28659,"DSSTox CID 28659",DSSTox_RID_82929,DSSToxRID82929,DSSTox-RID-82929,"DSSTox RID 82929",DSSTox_GSID_48733,DSSToxGSID4873
3,DSSTox-GSID-48733,"DSSTox GSID 48733",GW-786034,C21H23N7O2S,CAS-444731-52,CAS44473152,T0097L,SY-Pazopanib,"Pazopanib (GW786034, Votrient)",PAZOPANIB}

> <pdid>
PD003339

> <targets>
{VEGFR,"VEGFR KIT PDGFR"}

> <classes>
{}

> <pubchem_cids>
{10113978}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 20  0  0  0  0            999 V2000
    8.8933   -1.1190    0.0000 O   0  0
    6.3933   -1.1190    0.0000 Na  0  3
    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
    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  5
    3.8926    3.7566    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
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    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   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  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
M  CHG  2   2   1   8  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14844

> <plate>
PLATE 007

> <well>
C8

> <supplier_cmpd_name>
Amfenac Sodium Monohydrate

> <ctcr_id>
1997

> <supplier_cmpd_id>
.

> <smiles>
O.[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{61618-27-7,61618277,"Sodium 2-(2-amino-3-benzoylphenyl)acetate hydrate","Sodium 2(2amino3benzoylphenyl)acetate hydrate","Amfenac sodium monohydrate","Amfenac sodium hydrate",UNII-PPF9V8J28Y,UNIIPPF9V
8J28Y,"Amfenac sodium H2O","Amfenac (Sodium Hydrate)",PPF9V8J28Y,AHR-5850D,AHR5850D,"Amfenac sodium (USAN:JAN)","Sodium (2-amino-3-","Sodium (2amino3",T1720,S4149,"Amfenac Sodium Monohydrate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23663941}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 51 57  0  0  0  0            999 V2000
   11.6839   -5.2737    0.0000 C   0  0
   11.6905   -3.7738    0.0000 N   0  0
   10.3938   -3.0180    0.0000 C   0  0
    9.0905   -3.7623    0.0000 C   0  0
    9.0825   -5.2631    0.0000 C   0  0
   10.3760   -6.0227    0.0000 C   0  0
   10.3648   -7.5227    0.0000 C   0  0
    9.0603   -8.2631    0.0000 C   0  0
    9.0461   -9.7639    0.0000 O   0  0
    7.7398  -10.5028    0.0000 S   0  0
    6.4477   -9.7410    0.0000 O   0  0
    7.7533   -9.0029    0.0000 O   0  0
    7.7256  -12.0036    0.0000 C   0  0
    9.0175  -12.7658    0.0000 C   0  0
    9.0033  -14.2657    0.0000 C   0  0
    7.6973  -15.0034    0.0000 C   0  0
    6.4054  -14.2412    0.0000 C   0  0
    5.0993  -14.9789    0.0000 C   0  0
    3.8074  -14.2166    0.0000 N   0  0
    3.8216  -12.7167    0.0000 C   0  0
    5.1277  -11.9790    0.0000 C   0  0
    6.4195  -12.7413    0.0000 C   0  0
    7.7668   -7.5034    0.0000 C   0  0
    7.7779   -6.0035    0.0000 C   0  0
   10.3974   -1.5172    0.0000 C   0  0
   11.6984   -0.7707    0.0000 O   0  0
    9.0998   -0.7629    0.0000 N   0  0
    9.1012    0.7371    0.0000 C   0  0
    7.8028    1.4883    0.0000 C   0  0
    6.5031    0.7396    0.0000 N   0  0
    6.5017   -0.7604    0.0000 C   0  0
    7.8000   -1.5117    0.0000 C   0  0
    5.2041    1.4912    0.0000 C   0  0
    5.2031    2.9912    0.0000 C   0  0
    3.9036    3.7404    0.0000 C   0  0
    2.6050    2.9896    0.0000 C   0  0
    2.6060    1.4896    0.0000 C   0  0
    3.9055    0.7404    0.0000 C   0  0
   12.9938   -3.0295    0.0000 S   0  0
   13.0004   -1.5295    0.0000 O   0  0
   11.6982   -2.2736    0.0000 O   0  0
   14.2905   -3.7852    0.0000 C   0  0
   14.2843   -5.2852    0.0000 C   0  0
   15.5803   -6.0405    0.0000 C   0  0
   16.8824   -5.2958    0.0000 C   0  0
   16.8885   -3.7958    0.0000 C   0  0
   18.1906   -3.0511    0.0000 C   0  0
   18.1967   -1.5512    0.0000 N   0  0
   16.9008   -0.7959    0.0000 C   0  0
   15.5987   -1.5405    0.0000 C   0  0
   15.5925   -3.0405    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  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 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
  3 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 27  1  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
  2 39  1  0
 39 40  2  0
 39 41  2  0
 39 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 49  2  0
 49 50  1  0
 50 51  2  0
 51 42  1  0
 51 46  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14845

> <plate>
PLATE 007

> <well>
C9

> <supplier_cmpd_name>
KN-62

> <ctcr_id>
1792

> <supplier_cmpd_id>
.

> <smiles>
CN(C(Cc1ccc(O[S](=O)(=O)c2cccc3cnccc23)cc1)C(=O)N4CCN(CC4)c5ccccc5)[S](=O)(=O)c6cccc7cnccc67

> <pd_targets>
{AMPC,P2X7,RORC,CAMK2D,CAMK2A,P2RX4,P2RX7,HTT,LMNA,MAPT,NS1,FTL,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Transcription factor","Unclassified protein","Other nuclear protein","Other cytosolic protein",Hydrolase,"Ligand-gated ion channel","Nuclear receptor",Kinase,Protease,Oxidoreduc
tase,"P2X receptor","Nuclear hormone receptor subfamily 1","Protein Kinase","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","CAMK protein kinase group","Cysteine protease CA clan","
Nuclear hormone receptor subfamily 1 group F member 3","CAMK protein kinase CAMK2 family","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","1F. Retinoic acid-related orphans","CAMK: Calcium/calmodulin-dependent protein kinases
","P2X receptors","CAMK2 family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Disease,"Cell Cycle","Vesicle-mediated transport",Metabolism,"RNA Polymerase II Transcription","Transmission across Chemical Synapses","Infectious 
disease",Mitotic,"Membrane Trafficking","Biological oxidations","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","M Phase","tran
s-Golgi Network Vesicle Budding","Phase I - Functionalization of compounds","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Cell recruitment (pro-inflamma
tory response)","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","RUNX3 Regulates Immune Response and Cell Migration","P
ost NMDA receptor activation events","Purinergic signaling in leishmaniasis infection","Regulation of MECP2 expression and activity","Mitotic Anaphase","CREB1 phosphorylation through NMDA receptor-med
iated activation of RAS signaling","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Ras activation upon Ca2+ influx through NMDA receptor","Initiation of Nuclear Envelope 
(NE) Reformation"}

> <broad_targets>
{AKT1,CAMK2A,CHEK1,LCK,MAPK1,MAPK11,MAPK12,MAPK14,MAPK8,P2RX7,PRKCA,ROCK1,RPS6KB1,SGK1}

> <broad_moa>
{"calcium/calmodulin dependent protein kinase inhibitor","purinergic receptor antagonist"}

> <synonyms>
{N6,CHEMBL130321,BiomolKI_000040,BiomolKI000040,BiomolKI-000040,"BiomolKI 000040",ACMC-20c5c5,ACMC20c5c5,BiomolKI2_000048,BiomolKI2000048,BiomolKI2-000048,"BiomolKI2 000048",BMK1-E4,BMK1E4,BSPBio_0011
81,BSPBio001181,BSPBio-001181,"BSPBio 001181",KBioGR_000521,KBioGR000521,KBioGR-000521,"KBioGR 000521",KBioSS_000521,KBioSS000521,KBioSS-000521,"KBioSS 000521",SCHEMBL1982403,CHEBI:91888,KBio2_000521,
KBio2000521,KBio2-000521,"KBio2 000521",KBio2_003089,KBio2003089,KBio2-003089,"KBio2 003089",KBio2_005657,KBio2005657,KBio2-005657,"KBio2 005657",KBio3_000941,KBio3000941,KBio3-000941,"KBio3 000941",K
Bio3_000942,KBio3000942,KBio3-000942,"KBio3 000942",BRD7136,DTXSID70925812,Bio2_000421,Bio2000421,Bio2-000421,"Bio2 000421",Bio2_000901,Bio2000901,Bio2-000901,"Bio2 000901",HM,T2694,SY-KN-62,EI-230,KN
-62}

> <pdid>
PD010322

> <targets>
{"CaMK II","CaM Kinase"}

> <classes>
{}

> <pubchem_cids>
{3838}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14846

> <plate>
PLATE 007

> <well>
C10

> <supplier_cmpd_name>
Carbidopa Hydrate

> <ctcr_id>
7082

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 35  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 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
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   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 N   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0888   -8.2588    0.0000 C   0  0
   10.3875   -7.5065    0.0000 C   0  0
   11.6892   -8.2520    0.0000 C   0  0
   12.9857   -7.4975    0.0000 C   0  0
   12.9805   -5.9975    0.0000 C   0  0
   11.6789   -5.2520    0.0000 C   0  0
   10.3824   -6.0065    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
  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
  2 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  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_L2600_Neuronal signaling compound library

> <id>
14847

> <plate>
PLATE 007

> <well>
C11

> <supplier_cmpd_name>
AdipoRon

> <ctcr_id>
7885

> <supplier_cmpd_id>
.

> <smiles>
O=C(COc1ccc(cc1)C(=O)c2ccccc2)NC3CCN(CC3)Cc4ccccc4

> <pd_targets>
{ADIPOR2,ADIPOR1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Adiponectin receptors"}

> <pathway_reactome>
{Metabolism,"Integration of energy metabolism","AMPK inhibits chREBP transcriptional activation activity"}

> <broad_targets>
{ADIPOR1,ADIPOR2}

> <broad_moa>
{"adiponectin receptor agonist"}

> <synonyms>
{AdipoRon,924416-43-3,924416433,2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide,2(4benzoylphenoxy)N(1benzylpiperidin4yl)acetamide,SC-396658,SC396658,CHEMBL3393145,MFCD08271060,2-(4-Benzoylphe
noxy)-N-(1-(phenylmethyl)-4-piperidinyl)acetamide,2(4Benzoylphenoxy)N(1(phenylmethyl)4piperidinyl)acetamide,C27H28N2O3,Acetamide,2-(4-benzoylphenoxy)-N-(1-(phenylmethyl)-4-p,2(4benzoylphenoxy)N(1(phen
ylmethyl)4p,T2257,S7365}

> <pdid>
PD010335

> <targets>
{Adiponectin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{16307093}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 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 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 N   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
    6.3972   -0.1518    0.0000 O   0  0
    6.3972   -1.6518    0.0000 C   0  0
    5.0980   -2.4014    0.0000 O   0  0
    7.6972   -2.4018    0.0000 C   0  0
    8.9972   -1.6518    0.0000 C   0  0
   10.2972   -2.4018    0.0000 C   0  0
   10.2972   -3.9018    0.0000 O   0  0
   11.5965   -1.6522    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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  9 16  1  0
 16  6  1  0
 16 17  2  0
 17  3  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
 23 25  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14848

> <plate>
PLATE 007

> <well>
D2

> <supplier_cmpd_name>
RU 24969 hemisuccinate

> <ctcr_id>
1697

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc2[nH]cc(C3=CCNCC3)c2c1.OC(=O)CCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{UNIIRKG24J8KJR,"UNII RKG24J8KJR",RKG24J8KJR,SMR000466294,MLS001424154,ACMC-20c9db,ACMC20c9db,"ACMC 20c9db",MLS000758988,DTXSID40995628,HMS2052M03,HMS3394M03,BCP08976,MFCD31540074,AKOS015962510,CCG-10
1077,CCG101077,"CCG 101077",NC00327,"5,6-Dimethyl-2-(pyridin-4-yl)-2,3-dihydro-1H-benzo(d)imidazole","5,6Dimethyl2(pyridin4yl)2,3dihydro1Hbenzo(d)imidazole","5,6 Dimethyl 2 (pyridin 4 yl) 2,3 dihydro 
1H benzo(d)imidazole",5-methox,5methox,"5 methox",T2289,SAM001247095,"RU 24969 hemisuccinate",CPD000466294}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{108028}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14849

> <plate>
PLATE 007

> <well>
D3

> <supplier_cmpd_name>
Taxifolin

> <ctcr_id>
2491

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 25  0  0  0  0            999 V2000
   16.6998   -2.2507    0.0000 H   0  3
   14.1998   -2.2507    0.0000 Cl  0  5
   11.6991   -0.7641    0.0000 C   0  0
   10.3987   -1.5118    0.0000 C   0  0
    9.0999   -0.7599    0.0000 N   0  0
    9.0990    0.7409    0.0000 C   0  0
    7.7999    1.4910    0.0000 C   0  0
    7.7988   -1.5080    0.0000 C   0  0
    6.4999   -0.7561    0.0000 C   0  0
    5.1988   -1.5042    0.0000 O   0  0
    3.8999   -0.7523    0.0000 C   0  0
    3.9021    0.7477    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.6001   -0.0004    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
    2.5996   -3.0013    0.0000 C   0  0
    1.3010   -3.7520    0.0000 C   0  0
    1.3018   -5.2520    0.0000 C   0  0
    2.6012   -6.0013    0.0000 C   0  0
    3.8998   -5.2506    0.0000 C   0  0
    3.8990   -3.7506    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
 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
 13 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  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14850

> <plate>
PLATE 007

> <well>
D4

> <supplier_cmpd_name>
Benactyzine hydrochloride

> <ctcr_id>
1105

> <supplier_cmpd_id>
.

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

> <pd_targets>
{AMPC,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Hydrolase,Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"butyrylcholinesterase inhibitor"}

> <synonyms>
{AKOS026750542,"Benactyzine hydrochloride",57-37-4,57374,Tranquilline,Amitakon,Benaktin,Destendo,Ibiotyzil,Leucidil,Nervacton,Nervatil,Neuraktil,Neurobenzil,Suavitil,Valladan,Valladon,Aktozin,Amisil,A
misyl,Amizil,Amysyl,Amyzyl,Arkadin,Cafron,Cevanol,SAM001246868,CPD000059142}

> <pdid>
PD009067

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{57446134,71773962,66448}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 19  0  0  1  0            999 V2000
   11.4936   -2.0085    0.0000 Cl  0  5
    5.1889   -6.0106    0.0000 C   0  0
    3.8914   -5.2578    0.0000 C   0  0
    3.8937   -3.7570    0.0000 N   0  0
    5.1963   -3.0116    0.0000 C   0  0
    6.4929   -3.7658    0.0000 C   0  0
    2.5955   -3.0038    0.0000 C   0  0
    1.2951   -3.7514    0.0000 O   0  0
    2.5978   -1.5030    0.0000 C   0  0  2  0  0  0
    3.9823   -1.5719    0.0000 C   0  0
    3.2345   -0.2716    0.0000 C   0  0  2  0  0  0
    3.2075    1.2189    0.0000 C   0  0
    4.4919    1.9936    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
    8.9936   -2.0085    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11  9  1  0
 11 12  1  1
 12 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  2  0
 19 14  1  0
M  CHG  2   1  -1  20   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14851

> <plate>
PLATE 007

> <well>
D5

> <supplier_cmpd_name>
Levomilnacipran

> <ctcr_id>
1874

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2.[H+]

> <pd_targets>
{SLC6A4,SLC6A3,SLC6A2,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,MAPK1,KDM4E,CYP2D6,NET}

> <pathway_gtopdb>
{Transporter,"Ion channel","Electrochemical transporter","Ligand-gated ion channel","SLC superfamily of solute carriers","Ionotropic glutamate receptor","SLC06 neurotransmitter transporter family","NM
DA receptor",Enzyme,"Epigenetic regulator",Kinase,Eraser,"Cytochrome P450","Protein Kinase","Lysine demethylase","Cytochrome P450 family 2","CMGC protein kinase group","Jumonji domain-containing","Cyt
ochrome P450 family 2D","CMGC protein kinase MAPK family","Cytochrome P450 2D6","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily",Enzymes,"Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","Cytochrome
 P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System",Disease,"Transmission across Chemical Synapses","Disorders of transmembrane transporters","Neurotransmitter clearance","SLC transporter disorders","Serotonin clearance from the syna
ptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Immune System",Metabolism,"Innate Immune System","Biological oxida
tions","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","MyD88 cascade initiated on plasma 
membrane",Xenobiotics,"MAP kinase activation","CYP2E1 reactions","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC6A2,SLC6A4}

> <broad_moa>
{"serotoninânorepinephrine reuptake inhibitor (SNRI)"}

> <synonyms>
{"Milnacipran hydrochloride","Milnacipran HCl",101152-94-7,101152947,"101152 94 7",Savella,Milnacipran,"Milnacipran (hydrochloride)","F 2207",175131-61-0,175131610,"175131 61 0","(1R-cis)-Milnacipran 
Hydrochloride","(1Rcis)Milnacipran Hydrochloride","(1Rcis)Milnacipran Hydrochl",T2594,SAM001247035,Levomilnacipran,CPD000449266}

> <pdid>
PD009171

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{55480,67108486,163701}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 13  0  0  0  0            999 V2000
    6.4292    0.2204    0.0000 H   0  3
    3.9292    0.2204    0.0000 Cl  0  5
    1.8858    2.3059    0.0000 C   0  0
    0.4721    1.8044    0.0000 N   0  0
    0.2258    0.3245    0.0000 C   0  0
    1.4090   -0.5974    0.0000 C   0  0
   -0.7619    1.3122    0.0000 C   0  0
   -2.1729    1.1994    0.0000 C   0  0
   -3.2594    0.3245    0.0000 C   0  0
   -1.3969    0.5221    0.0000 C   0  0
   -0.6067    2.6950    0.0000 C   0  0
   -0.1411   -1.0441    0.0000 C   0  0
   -0.9872   -2.2827    0.0000 C   0  0
    1.3444   -1.2519    0.0000 C   0  0
  3  4  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
 11  7  1  0
 10 12  1  0
 12  5  1  0
 12 13  1  0
 12 14  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14852

> <plate>
PLATE 007

> <well>
D6

> <supplier_cmpd_name>
Mecamylamine hydrochloride

> <ctcr_id>
2800

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"acetylcholine receptor antagonist"}

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

> <pdid>
PD009867

> <targets>
{nAChR}

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

> <pubchem_cids>
{46912050,13221}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 25  0  0  0  0            999 V2000
    7.5973    1.5000    0.0000 Cl  0  0
    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
   -2.7765    1.0136    0.0000 C   0  0
   -3.2878    2.4247    0.0000 C   0  0
   -4.7653    2.6843    0.0000 C   0  0
   -5.2792    4.0936    0.0000 C   0  0
   -4.3157    5.2432    0.0000 C   0  0
   -2.8383    4.9836    0.0000 N   0  0
   -2.3244    3.5744    0.0000 C   0  0
   -0.8466    3.8360    0.0000 C   0  0
    0.1202    2.6891    0.0000 C   0  0
    1.5968    2.9528    0.0000 C   0  0
    2.1067    4.3635    0.0000 C   0  0
    1.1400    5.5104    0.0000 N   0  0
   -0.3366    5.2467    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
    5.0973    1.5000    0.0000 Cl  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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14  9  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
  7 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24  4  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14853

> <plate>
PLATE 007

> <well>
D7

> <supplier_cmpd_name>
GTS 21 dihydrochloride

> <ctcr_id>
12012

> <supplier_cmpd_id>
.

> <smiles>
Cl.COc1ccc(/C=C\2/CCCN=C2c2cccnc2)c(OC)c1.Cl

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

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

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

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

> <broad_targets>
{CHRNA7}

> <broad_moa>
{"cholinergic receptor agonist"}

> <synonyms>
{AKOS024458222,T2663,"GTS 21 dihydrochloride"}

> <pdid>
PD016145

> <targets>
{"¦Á4¦Â2 nAChR"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{22045866}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 35 32  0  0  0  0            999 V2000
    4.0312   -5.2378    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    7.7388   -4.0972    0.0000 C   0  0
    8.3513   -2.7279    0.0000 O   0  0
    8.6192   -5.3126    0.0000 N   0  0
   10.1121   -5.1589    0.0000 C   0  0
   10.9925   -6.3743    0.0000 C   0  0
   12.4855   -6.2206    0.0000 N   0  0
   13.3659   -7.4360    0.0000 C   0  0
   14.8580   -7.2823    0.0000 C   0  0
   12.7533   -8.8053    0.0000 C   0  0
   13.0955   -4.8493    0.0000 C   0  0
   12.2142   -3.6355    0.0000 C   0  0
   14.5873   -4.6925    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
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   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
   24.8588   -2.9010    0.0000 O   0  0
   22.3588   -2.9010    0.0000 Cl  0  0
   19.8588   -2.9010    0.0000 O   0  0
   17.3588   -2.9010    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  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
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
  2 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  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 22 31  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14854

> <plate>
PLATE 007

> <well>
D8

> <supplier_cmpd_name>
Acotiamide hydrochloride

> <ctcr_id>
11151

> <supplier_cmpd_id>
.

> <smiles>
s1c(nc(c1)C(=O)NCCN(C(C)C)C(C)C)NC(=O)c1c(cc(c(c1)OC)OC)O.O.Cl.O.O

> <pd_targets>
{ACHE}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{773092-05-0,773092050,"Acotiamide hydrochloride trihydrate","Acotiamide hydrochloride hydrate",YM-443,YM443,"Acotiamide HCl",UNII-NMW7447A9A,UNIINMW7447A9A,"773092-05-0 (HCl hydrate)","773092050 (HCl
 hydrate)",NMW7447A9A,"Acotiamide hydrochloride (USAN)",Z-338,Z338,"Acotiamide (monoh",T2319,"Acotiamide hydrochloride"}

> <pdid>
PD073713

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{6918406}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 29  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
    3.9014    2.2508    0.0000 C   0  0
    2.6028    3.0016    0.0000 O   0  0
    5.2007    3.0004    0.0000 O   0  0
   23.0529    0.0861    0.0000 O   0  0
   21.7526   -0.6617    0.0000 C   0  0
   21.7505   -2.1625    0.0000 C   0  0
   22.4962   -3.3728    0.0000 C   0  0
   20.9962   -3.3675    0.0000 C   0  0
   20.4544    0.0914    0.0000 C   0  0
   20.4544    1.5914    0.0000 C   0  0
   19.1553    2.3414    0.0000 C   0  0
   17.8563    1.5914    0.0000 C   0  0
   16.5550    2.3391    0.0000 O   0  0
   15.2563    1.5869    0.0000 C   0  0
   13.9550    2.3346    0.0000 C   0  0
   12.6563    1.5823    0.0000 C   0  0
   11.3550    2.3301    0.0000 C   0  0
   10.0037    1.7090    0.0000 C   0  0
    9.0000    2.8237    0.0000 N   0  0
    9.7499    4.1228    0.0000 C   0  0
   11.2172    3.8109    0.0000 N   0  0
   17.8563    0.0914    0.0000 C   0  0
   19.1553   -0.6586    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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 10 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  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 17 27  1  0
 27 28  2  0
 28 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14855

> <plate>
PLATE 007

> <well>
D9

> <supplier_cmpd_name>
Ciproxifan maleate

> <ctcr_id>
7250

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)\C=C/C(O)=O.O=C(C1CC1)c2ccc(OCCCc3c[nH]cn3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ciproxifan maleate",184025-19-2,184025192,"184025 19 2","Ciproxifan (maleate)","FUB 359 maleate salt","(4-(3-(1H-imidazol-5-yl)propoxy)phenyl)(cyclopropyl)methanone maleate","(4(3(1Himidazol5yl)prop
oxy)phenyl)(cyclopropyl)methanone maleate",(,S2813,Ciproxifan}

> <pdid>

> <targets>
{Histamine Receptor}

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

> <pubchem_cids>
{16219152}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14856

> <plate>
PLATE 007

> <well>
D10

> <supplier_cmpd_name>
BMS-303141

> <ctcr_id>
11717

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14857

> <plate>
PLATE 007

> <well>
D11

> <supplier_cmpd_name>
JZL195

> <ctcr_id>
11718

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 36  0  0  0  0            999 V2000
    2.0362    9.1792    0.0000 C   0  0
    2.1364    7.6825    0.0000 N   0  0
    0.8902    6.8462    0.0000 C   0  0
   -0.4563    7.5073    0.0000 O   0  0
    0.9904    5.3487    0.0000 C   0  0
    2.3380    4.6899    0.0000 C   0  0
    2.4412    3.1934    0.0000 C   0  0
    1.2001    2.3589    0.0000 C   0  0
   -0.1507    3.0146    0.0000 C   0  0
   -0.2539    4.5110    0.0000 C   0  0
   -1.6015    5.1698    0.0000 F   0  0
    1.2045    0.8582    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
   -1.4225    0.4760    0.0000 S   0  0
    0.4517   -1.4303    0.0000 N   0  0
    1.9573   -1.4303    0.0000 C   0  0
    2.8382   -2.6444    0.0000 O   0  0
    2.4240    0.0000    0.0000 C   0  0
    3.1015    1.3400    0.0000 C   0  0
    4.4565    0.6474    0.0000 C   0  0
    3.7640   -0.6775    0.0000 C   0  0
   -0.4355   -2.6408    0.0000 C   0  0
    0.0590   -4.0515    0.0000 C   0  0
   -0.9195   -5.1884    0.0000 N   0  0
   -2.3934   -4.9094    0.0000 C   0  0
   -3.3724   -6.0469    0.0000 C   0  0
   -4.3509   -7.1837    0.0000 N   0  0
   -2.8887   -3.4935    0.0000 C   0  0
   -1.9101   -2.3566    0.0000 C   0  0
   -4.3633   -3.2144    0.0000 C   0  0
   -5.3425   -4.3506    0.0000 F   0  0
   -4.8581   -1.7983    0.0000 F   0  0
   -5.8370   -2.9347    0.0000 F   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
 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  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 25 28  1  0
 28 29  2  0
 29 22  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14858

> <plate>
PLATE 007

> <well>
E2

> <supplier_cmpd_name>
Apalutamide

> <ctcr_id>
5730

> <supplier_cmpd_id>
.

> <smiles>
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C23CCC3)c4cnc(C#N)c(c4)C(F)(F)F

> <pd_targets>
{AR,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Nuclear receptor","Ligand-gated ion channel","Nuclear hormone receptor subfamily 3","GABA-A receptor","Nuclear hormone receptor subfamily 3 group C","Nuclear hor
mone receptor subfamily 3 group C member 4"}

> <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","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{ARN-509,ARN509,"ARN 509",apalutamide,956104-40-8,956104408,"956104 40 8",Erleada,JNJ-56021927,JNJ56021927,"JNJ 56021927","Apalutamide (ARN-509)","Apalutamide (ARN509)","Apalutamide (ARN 509)",UNII-4T
36H88UA7,UNII4T36H88UA7,"UNII 4T36H88UA7",4T36H88UA7,"956104-40-8 (free base)","956104408 (free base)","956104 40 8 (free base)","Apalutamide (INN)",AR509,ApalutamideARN509,"Erleada (TN)",Tube705,"Apa
lutamide (JAN/IN",T2339,S2840,Apalutamide}

> <pdid>
PD010552

> <targets>
{Androgen Receptor,Adrenergic Receptor}

> <classes>
{Endocrinology & Hormones,Others}

> <pubchem_cids>
{24872560}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 15  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
   -1.2991    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 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  2  1  0
  2  3  1  0
  3  4  2  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 11  1  0
 11  5  2  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14859

> <plate>
PLATE 007

> <well>
E3

> <supplier_cmpd_name>
Scopoletin

> <ctcr_id>
1099

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD001341

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

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

> <pubchem_cids>
{5280460}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 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
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    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
   -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
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.4999    0.0000 C   0  0
   -7.7943    2.9999    0.0000 C   0  0
   -9.0956    3.7477    0.0000 O   0  0
  -10.3935    2.9958    0.0000 C   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -6.4983    5.2508    0.0000 O   0  0
   -7.7984    5.9989    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  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  6
 13  8  1  0
 13 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
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 10  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14860

> <plate>
PLATE 007

> <well>
E4

> <supplier_cmpd_name>
Tetrahydropalmatine hydrochloride

> <ctcr_id>
7214

> <supplier_cmpd_id>
.

> <smiles>
COc1cc2CCN3Cc4c(C[C@H]3c2cc1OC)ccc(OC)c4OC

> <pd_targets>
{TSHR,LMNA,LEF,SIGMAR1,CYP3A4,F3,DRD3,DRD2,DRD5}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family A G protein-coupled receptor",Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Metallo protease","Cytochrome P450 family 3","S
mall molecule receptor (family A GPCR)","Glycohormone receptor","Metallo protease MAE clan","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease M34 family","Cytochrome P450 3A4","Dopami
ne receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Enzymes,"G protein-coupled receptors","Sigma receptors","Cytochrome P450","Glycoprotein hormone receptors","CYP3 family","Dopamine receptors"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Signal Transduction","Infectious disease",Mitotic,"Metabolism of lipids","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Leishmania infection","M Phase"
,"Uptake and actions of bacterial toxins","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by NTRKs","GPCR ligand binding","Leishmania parasite growth and s
urvival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Signaling by NTRK1 (TRKA)","Class A/1 (Rhodopsin
-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Biosynthesis of maresins","Nuclear Events (kinase and transcription factor activation)","Amin
e ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","NGF-stimulated transcription","Dopamine re
ceptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DRD1,DRD2,DRD3,HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{tetrahydropalmatine,Rotundine,l-Tetrahydropalmatine,lTetrahydropalmatine,483-14-7,483147,(-)-Tetrahydropalmatine,()Tetrahydropalmatine,(S)-Tetrahydropalmatine,(S)Tetrahydropalmatine,Gindarine,Hyndari
ne,Caseanine,(S)-(-)-tetrahydropalmatine,(S)()tetrahydropalmatine,UNII-3X69CO5I79,UNII3X69CO5I79,CHEBI:16563,3X69CO5I79,2,3,9,10-tetramethoxy-13aalpha-berbine,10tetramethoxy13aalphaberbine,T2917,T2714
,T2793,S2437,"Tetrahydropalmatine hydrochloride",Tetrahydropalmatine}

> <pdid>
PD001244

> <targets>
{Dopamine Receptor,Apoptosis}

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

> <pubchem_cids>
{72301}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 65 71  0  0  1  0            999 V2000
    1.2889   -5.8027    0.0000 C   0  0  1  0  0  0
    2.2806   -4.6772    0.0000 C   0  0  1  0  0  0
    3.7511   -4.9733    0.0000 C   0  0  2  0  0  0
    4.2300   -6.3948    0.0000 C   0  0  1  0  0  0
    3.2383   -7.5202    0.0000 C   0  0  2  0  0  0
    1.7678   -7.2242    0.0000 O   0  0
    3.7204   -8.9416    0.0000 C   0  0
    2.7318  -10.0697    0.0000 O   0  0
    5.7005   -6.6908    0.0000 O   0  0
    4.4122   -4.2230    0.0000 O   0  0
    1.9614   -3.7296    0.0000 O   0  0
   -0.1818   -5.5036    0.0000 O   0  0
   -0.6590   -4.0805    0.0000 C   0  0  1  0  0  0
    0.8112   -4.3783    0.0000 C   0  0
   -2.1306   -3.7857    0.0000 C   0  0
   -3.1224   -4.9120    0.0000 C   0  0
   -4.5940   -4.6171    0.0000 C   0  0
   -5.5859   -5.7435    0.0000 C   0  0
   -7.0566   -5.4488    0.0000 C   0  0
   -5.2661   -6.6910    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0  1  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  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  0  0  0
    1.2990    3.7500    0.0000 C   0  0  1  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
   -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  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
    2.5800    4.4696    0.0000 C   0  0
    1.2638    6.7496    0.0000 C   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1980    2.9955    0.0000 C   0  0  1  0  0  0
    6.4997    3.7410    0.0000 C   0  0  1  0  0  0
    7.7962    2.9865    0.0000 C   0  0  2  0  0  0
    7.7910    1.4865    0.0000 C   0  0  1  0  0  0
    6.4894    0.7410    0.0000 C   0  0  2  0  0  0
    5.1929    1.4955    0.0000 O   0  0
    6.4873   -0.7598    0.0000 C   0  0
    7.7848   -1.5125    0.0000 O   0  0
    9.0874    0.7320    0.0000 O   0  0
    9.0978    3.7320    0.0000 O   0  0
    6.5019    5.2418    0.0000 O   0  0
    5.2037    5.9949    0.0000 C   0  0  1  0  0  0
    5.2036    7.4949    0.0000 C   0  0  1  0  0  0
    3.9046    8.2450    0.0000 C   0  0  2  0  0  0
    2.6056    7.4950    0.0000 C   0  0  1  0  0  0
    2.6055    5.9950    0.0000 C   0  0
    3.9045    5.2450    0.0000 O   0  0
    1.3065    8.2450    0.0000 O   0  0
    3.9047    9.7450    0.0000 O   0  0
    6.5027    8.2449    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  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
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  6
 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  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 33 34  1  0
 34 25  1  0
 34 35  1  6
 35 36  1  0
 37 36  1  1
 37 21  1  0
 37 24  1  0
 36 38  1  6
 33 39  1  6
 30 40  1  6
 29 41  1  0
 29 42  1  0
 27 43  1  1
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 44  1  0
 48 50  1  1
 50 51  1  0
 47 52  1  6
 46 53  1  1
 45 54  1  6
 55 54  1  6
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 55  1  0
 58 61  1  1
 57 62  1  6
 56 63  1  1
 25 64  1  6
 24 65  1  1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14861

> <plate>
PLATE 007

> <well>
E5

> <supplier_cmpd_name>
Notoginsenoside R1

> <ctcr_id>
11889

> <supplier_cmpd_id>
.

> <smiles>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@](C)(CCC=C(C)C)[C@H]1CC[C@]2([C@@]3(C[C@@H]([C@H]4C([C@H](CC[C@@]4([C@H]3C[C@H]([C@H]12)O)C)O)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1
[C@@H]([C@H]([C@@H](CO1)O)O)O)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Notoginsenoside R1",80418-24-2,80418242,notoginsenoside-R1,notoginsenosideR1,"Sanchinoside R1",UNII-Z62692362Z,UNIIZ62692362Z,CHEBI:77149,MFCD00210535,Z62692362Z,"O-Acetylseudolaric acid C","OAcetyl
seudolaric acid C",CHEMBL507115,C47H80O18,"(20S)-ginsenoside R1","(20S)ginsenoside R1","HSDB 8111",HY-N0615,HYN0615,s3785,AKOS02531147,T2961}

> <pdid>
PD056363

> <targets>
{Others,ERK1,ERK2}

> <classes>
{MAPK}

> <pubchem_cids>
{441934}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 22  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 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 O   0  0
    0.0000    3.0000    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
   -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
    2.5909   -6.0056    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  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
 10 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  2 20  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14862

> <plate>
PLATE 007

> <well>
E6

> <supplier_cmpd_name>
Isoimperatorin

> <ctcr_id>
11989

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD043881

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{68081}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 36  0  0  1  0            999 V2000
   -1.3109   -5.2364    0.0000 O   0  0
   -0.0156   -5.9928    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0  1  0  0  0
    1.2935   -3.7495    0.0000 O   0  0
    2.5951   -3.0039    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
    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
    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
    6.4923    3.7567    0.0000 O   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 O   0  0
    2.5964    3.0004    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0  2  0  0  0
    5.1932   -3.0130    0.0000 O   0  0
    3.8864   -5.2585    0.0000 C   0  0  1  0  0  0
    5.1828   -6.0130    0.0000 O   0  0
    2.5847   -6.0040    0.0000 C   0  0  1  0  0  0
    2.5796   -7.5040    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
  6  7  1  0
  7  8  2  3
  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  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18  7  1  0
 18 19  2  0
  8 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  1  0
 25 27  2  0
 27 20  1  0
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32  3  1  0
 32 33  1  1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14863

> <plate>
PLATE 007

> <well>
E7

> <supplier_cmpd_name>
Hyperoside

> <ctcr_id>
2361

> <supplier_cmpd_id>
.

> <smiles>
OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O

> <pd_targets>
{KDM1A,XDH,KDM4E,CA4,CA12,MAPT,TGR,EPHX2,AKR1B1,GAA,ALPI,CA7,POLB,ALPL,CA2,AURKB,LMNA,ALD,GLA,CDK5,CDK5R1,REP,MAPK1,MPI,DYRK1A,P4HB,NA,NANH,FASN}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein",Eraser,Oxidoreductase,Lyase,Protease,Hydrolase,Phosphatase,Kinase,"Lysine demethylase","Serine protease","Protein Kinase","Lysine-specific deme
thylase","Jumonji domain-containing","Serine protease SC clan","Other protein kinase group","Serine protease S33 family","Other protein kinase AUR family","Other nuclear protein","CMGC protein kinase 
group","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase ERK1",Isomerase,"CMGC protein kinase DYRK family","CMGC protein kina
se Dyrk1 subfamily",Transferase}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","1.-.-.- Oxidoreductases","Carbonic anhydrases",Hydrolases,"3.2.1.- Glycosidases","Catalytic receptors","1.14.11.- Histone demethylases","Receptor kina
ses","Other protein kinases","Aurora kinase (Aur) family","Other protein targets","Anti-infective targets","Kinases (EC 2.7.x.x)","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Dyrk1 subfamily","2.3.1
.-  Acyltransferases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Transport of small molecules","Neuronal System",Disease,"DNA Repair","Metabolism of proteins","Cell Cycle","Intracellular signaling by second messengers","Metabolism
 of nucleotides","O2/CO2 exchange in erythrocytes","Reversible hydration of carbon dioxide","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of metabolism","Base Excision Repai
r","Post-translational protein modification",Mitotic,"PIP3 activates AKT signaling","Nucleobase catabolism","Erythrocytes take up carbon dioxide and release oxygen","Neurotransmitter receptors and pos
tsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Diseases of carbohydrate metabolism","Phospholipid metabolism","Resolution of Abasi
c Sites (AP sites)","Post-translational modification: synthesis of GPI-anchored proteins","M Phase","PTEN Regulation","Purine catabolism","Activation of NMDA receptors and postsynaptic events","Biosyn
thesis of DHA-derived SPMs","Metabolism of steroid hormones","Glycogen storage diseases","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathwa
y","Mitotic Metaphase and Anaphase","Regulation of PTEN gene transcription","Post NMDA receptor activation events","Biosynthesis of maresins","Pregnenolone biosynthesis","Glycogen storage disease type
 II (GAA)","Synthesis of PA","PCNA-Dependent Long Patch Base Excision Repair","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Separation of Sister Chromatids","Immune System","Infectious
 disease","Innate Immune System","Sphingolipid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Glycosphingolipid metabolism","SARS-CoV-1 Infection","Toll Like Receptor 5 (TLR5) Cascad
e","SARS-CoV-1 Genome Replication and Transcription","MyD88 cascade initiated on plasma membrane","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","MAP kinase activation","Ini
tiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Cytokine Signaling in Immune system","Asparagine N-linke
d glycosylation","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","Biosynthesis of the N-glycan precursor (dolichol lipid-linked oligosaccharide","LLO) and transfer to a nascent prot
ein","G0 and Early G1","Interleukin-12 family signaling","Synthesis of substrates in N-glycan biosythesis","Interleukin-12 signaling","Synthesis of GDP-mannose","Regulation of cholesterol biosynthesis
 by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{}

> <broad_moa>
{antioxidant}

> <synonyms>
{Hyperoside,482-36-0,482360,Hyperin,Hyperosid,"Quercetin 3-galactoside","Quercetin 3galactoside",Hyperozide,Quercetin-3-O-galactoside,Quercetin3Ogalactoside,Quercetin-3-galactoside,Quercetin3galactosi
de,Hyperasid,Jyperin,"Quercetin 3-O-beta-D-galactopyranoside","Quercetin 3ObetaDgalactopyranoside","Quercetin 3-D-galactoside","Quercetin 3Dgalactoside",UNII-8O1CR18L82,UNII8O1CR18L82,"Quercetin 3-bet
","Quercetin 3bet",T2844,T5S0754,T4902,SAM001246776,Isoquercitrin,ISOQUERCITRIN,CPD000466394}

> <pdid>
PD002964

> <targets>
{Fungal,Influenza Virus}

> <classes>
{Anti-infection}

> <pubchem_cids>
{5281643}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14864

> <plate>
PLATE 007

> <well>
E8

> <supplier_cmpd_name>
Icariin

> <ctcr_id>
2172

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14865

> <plate>
PLATE 007

> <well>
E9

> <supplier_cmpd_name>
Rosmarinic acid

> <ctcr_id>
11719

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 25  0  0  0  0            999 V2000
   -5.1750    2.4141    0.0000 C   0  0
   -3.7106    2.0893    0.0000 N   0  0
   -2.7244    3.5602    0.0000 C   0  0
   -1.3873    2.9083    0.0000 C   0  0
   -1.0864    1.5043    0.0000 C   0  0
   -1.9890    0.3677    0.0000 C   0  0
   -3.4432    0.3677    0.0000 C   0  0
   -4.3959    1.5043    0.0000 C   0  0
   -4.0616    2.9083    0.0000 C   0  0
   -5.3820    2.3902    0.0000 O   0  0
    0.3779    1.1636    0.0000 O   0  0
    0.8153   -0.2720    0.0000 C   0  0
   -0.2091   -1.3677    0.0000 O   0  0
    2.2771   -0.6120    0.0000 C   0  0
    3.2999    0.4864    0.0000 C   0  0
    2.8611    1.9208    0.0000 O   0  0
    2.7145   -2.0477    0.0000 C   0  0
    4.1751   -2.3896    0.0000 C   0  0
    4.6093   -3.8253    0.0000 C   0  0
    3.5830   -4.9193    0.0000 C   0  0
    2.1225   -4.5775    0.0000 C   0  0
    1.6883   -3.1417    0.0000 C   0  0
    7.1093   -0.6796    0.0000 Br  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
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  1  0
 10  8  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14866

> <plate>
PLATE 007

> <well>
E10

> <supplier_cmpd_name>
Scopolamine HBr

> <ctcr_id>
1258

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"acetylcholine receptor antagonist"}

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

> <pdid>
PD008411

> <targets>
{}

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

> <pubchem_cids>
{6603108}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 31  0  0  1  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  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
    0.0000    1.5000    0.0000 C   0  0  1  0  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
   -1.2991    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  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -2.2500    0.0000 O   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  0  0  0
    0.0180   -4.4679    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
   -2.5990   -4.4584    0.0000 C   0  0
   -3.8983   -3.7090    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16  8  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26  5  1  0
 26 18  1  0
 26 27  1  6
 23 28  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14867

> <plate>
PLATE 007

> <well>
E11

> <supplier_cmpd_name>
Forskolin

> <ctcr_id>
7204

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C

> <pd_targets>
{NR1I2,ADCY1,SCN1A,SCN2A,SCN3A,SLC2A1,KMT2A,NR0B1,ABCB1,RXFP1,CFTR,PMP22,BLM,GMNN,MAPK1,NPSR1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel",Transporter,"Epigenetic regulator","Membrane receptor","Nuclear receptor","Voltage-gated ion channel","Electrochemical transporter",Reader,"Primary active 
transporter","Family A G protein-coupled receptor","Other ion channel","Nuclear hormone receptor subfamily 1","Voltage-gated sodium channel","SLC superfamily of solute carriers",Bromodomain,"Nuclear h
ormone receptor subfamily 0","ATP-binding cassette","Peptide receptor (family A GPCR)","Chloride channel","Nuclear hormone receptor subfamily 1 group I","SLC02 family of hexose and sugar alcohol trans
porters","Nuclear hormone receptor subfamily 0 group B","ABCB subfamily","Relaxin-like peptide receptor (family A GPCR)","Cystic fibrosis transmembrane conductance regulator","Nuclear hormone receptor
 subfamily 1 group I member 2","Nuclear hormone receptor subfamily 0 group B member 1","Relaxin receptor","Unclassified protein",Kinase,"Protein Kinase","CMGC protein kinase group","Short peptide rece
ptor (family A GPCR)","CMGC protein kinase MAPK family","Neuropeptide receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Cyclic nucleotide turnover/signalling","SLC superfamily of solute carriers","Chromatin modifying enzymes","ATP-binding casse
tte transporter family","G protein-coupled receptors","Other ion channels","1I. Vitamin D receptor-like receptors","Adenylyl cyclases (ACs)","SLC2 family of hexose and sugar alcohol transporters","2.1
.1.43 Histone methyltransferases (HMTs)","0B. DAX-like receptors","ABCB subfamily","Relaxin family peptide receptors","Chloride channels","Class I transporters",CFTR,"Kinases (EC 2.7.x.x)","CMGC: Cont
aining CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Neuronal System",Disease,"Gene expression (Transcription)",Metabolism,Autophagy,"Post-translational protein modification","Transmission across Chemical Synapses","Disorders 
of transmembrane transporters","RNA Polymerase II Transcription","Abacavir transport and metabolism","Infectious disease",Macroautophagy,SUMOylation,"Neurotransmitter receptors and postsynaptic signal
 transmission","SLC transporter disorders","Generic Transcription Pathway","Abacavir transmembrane transport","Leishmania infection","Selective autophagy","SUMO E3 ligases SUMOylate target proteins","
GABA receptor activation","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)","Transcriptional regulation by RUNX1","Nuclear Receptor transcription pathway","Leishmania parasite growth an
d survival",Aggrephagy,"SUMOylation of intracellular receptors","GABA B receptor activation","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Anti-inflammatory 
response favouring Leishmania parasite infection","Activation of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","Adenylate cyclase inhibitory pathway","Developmental Biolog
y","DNA Repair","Cell Cycle","Immune System","Nervous system development","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","EGR2 and SOX10-mediated initiation of Schwann cell myelinatio
n","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Toll-like Receptor Cascades","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Toll
 Like Receptor 5 (TLR5) Cascade","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex","MyD88 cascade initiated on plasma membrane","Homologous DNA Pairing and Stran
d Exchange","MAP kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADCY2,ADCY5,GNAS}

> <broad_moa>
{"adenylyl cyclase activator"}

> <synonyms>
{forskolin,Colforsin,66575-29-9,66575299,Coleonol,colforsina,colforsine,colforsinum,Boforsin,Coleonolk,UNII-1F7A44V6OU,UNII1F7A44V6OU,"HL 362","7beta-Acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxyl
abd-14-en-11-one","7betaAcetoxy8,13epoxy1alpha,6beta,9alphatrihydroxylabd14en11one","L 75 1362B",C22H34O7,66428-89-5,66428895,CHEMBL52606,1F7A44V6,T2939,S2449,Forskolin}

> <pdid>
PD000867

> <targets>
{cAMP}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{47936}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 32  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
   -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
   -5.3229    1.2135    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -5.3228   -1.2136    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  0  0  0
    0.0000   -3.0008    0.0000 C   0  0  2  0  0  0
   -1.2147   -3.8589    0.0000 O   0  0
   -0.7532   -5.2861    0.0000 C   0  0
   -1.6365   -6.4985    0.0000 O   0  0
    0.7460   -5.2880    0.0000 C   0  0
    1.7481   -6.4042    0.0000 C   0  0
    1.5890   -7.8949    0.0000 O   0  0
    2.9585   -8.5069    0.0000 C   0  0
    3.9637   -7.3937    0.0000 O   0  0
    3.2158   -6.0944    0.0000 C   0  0
    3.6813   -4.6685    0.0000 C   0  0
    2.6792   -3.5523    0.0000 C   0  0
    1.2115   -3.8621    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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 14 13  1  6
 14  2  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  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
 25 26  1  0
 26 27  2  0
 27 15  1  0
 27 19  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14868

> <plate>
PLATE 007

> <well>
F2

> <supplier_cmpd_name>
(+)-Bicuculline

> <ctcr_id>
2222

> <supplier_cmpd_id>
.

> <smiles>
CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45

> <pd_targets>
{KCNN2,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,KCNN1,CYP3A4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Ligand-gated ion channel","Potassium channels","GABA-A receptor","Calcium-activated potassium channel",Enzyme,"Cytochrome P450","Cytochrome P450 family 3","
Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Ligand-gated ion channels","Potassium channels","GABA<sub>A</sub> receptors","Calcium- and sodium-activated potassium channels",Enzymes,"Cytochrome P450",
"CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Transmission across Chemical Synapses","Ca2+ activated K+ channels","Neurotransmitter receptors and postsynaptic signal transmission","GABA receptor activation
",Metabolism,"Metabolism of lipids","Biosynthesis of specialized proresolving mediators (SPMs)","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,KCNN1}

> <broad_moa>
{"GABA receptor antagonist"}

> <synonyms>
{(+)-Bicuculline,(+)Bicuculline,bicuculline,d-Bicuculline,dBicuculline,485-49-4,485494,Bicculine,Bicucullin,"Bicuculline (+)",UNII-Y37615DVKC,UNIIY37615DVKC,CHEBI:3092,CHEMBL417990,Y37615DVKC,NSC32192
,MFCD00005006,"NSC 32192",SR-01000075252,SR01000075252,"EINECS 207-619-7","EINECS 2076197","BRN 0098786",bicuculline-(+),bicuculline(+),Bic,BIC}

> <pdid>
PD001568

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{10237}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 62 68  0  0  1  0            999 V2000
    7.3451    8.5526    0.0000 C   0  0
    7.3433    7.0526    0.0000 C   0  0
    8.6417    6.2999    0.0000 C   0  0  2  0  0  0
    9.9419    7.0479    0.0000 C   0  0
    8.6400    4.8000    0.0000 C   0  0  1  0  0  0
    7.4100    4.0000    0.0000 O   0  0
    7.4100    2.4100    0.0000 C   0  0  2  0  0  0
    8.6400    1.6100    0.0000 C   0  0
    9.8600    2.4100    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  2  0  0  0
   11.1798    4.7128    0.0000 C   0  0
    7.4100    0.7000    0.0000 C   0  0
    6.1800    0.0000    0.0000 C   0  0  2  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    0.0200    2.4100    0.0000 C   0  0  1  0  0  0
   -1.2647    3.1854    0.0000 O   0  0
   -1.2351    4.6859    0.0000 C   0  0  1  0  0  0
   -2.5181    5.4633    0.0000 C   0  0
   -2.4864    6.9630    0.0000 C   0  0  2  0  0  0
   -3.7717    7.7380    0.0000 O   0  0
   -5.0852    7.0137    0.0000 C   0  0
   -1.1719    7.6854    0.0000 C   0  0  1  0  0  0
   -1.1433    9.1860    0.0000 O   0  0
   -2.4280    9.9618    0.0000 C   0  0  1  0  0  0
   -2.4016   11.4616    0.0000 C   0  0
   -3.6873   12.2344    0.0000 C   0  0  2  0  0  0
   -3.6577   13.7349    0.0000 O   0  0
   -2.3446   14.4600    0.0000 C   0  0
   -4.9993   11.5074    0.0000 C   0  0  1  0  0  0
   -6.2849   12.2802    0.0000 O   0  0
   -5.0258   10.0076    0.0000 C   0  0  2  0  0  0
   -6.3378    9.2807    0.0000 C   0  0
   -3.7402    9.2348    0.0000 O   0  0
    0.1111    6.9081    0.0000 C   0  0  2  0  0  0
    1.4256    7.6306    0.0000 C   0  0
    0.0794    5.4085    0.0000 O   0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
   -1.2767   -0.0540    0.0000 C   0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  2  0  0  0
    4.9400   -7.5000    0.0000 C   0  0  2  0  0  0
    4.9371   -9.0000    0.0000 O   0  0
    6.1800   -6.5900    0.0000 C   0  0
    6.1800   -4.9900    0.0000 C   0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    3.7100   -3.4900    0.0000 O   0  0
    7.5181   -7.2678    0.0000 C   0  0
    6.1800    3.2100    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
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  1
  7 12  1  0
 13 12  1  1
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 24 27  1  0
 27 28  1  1
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 31 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 29  1  0
 27 39  1  0
 39 40  1  6
 39 41  1  0
 41 22  1  0
 20 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 50 49  1  1
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  2  3
 55 54  1  6
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 13  1  0
 55 59  1  0
 59 47  1  0
 59 50  1  0
 59 60  1  6
 53 61  1  0
 15 62  1  0
 62  7  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14869

> <plate>
PLATE 007

> <well>
F3

> <supplier_cmpd_name>
Ivermectin

> <ctcr_id>
5529

> <supplier_cmpd_id>
.

> <smiles>
CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C/C=C(C)/[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O
)C)O2

> <pd_targets>
{ATP2A2,ATP2A1,ABCC1,ABCB1,ABCC2,GROES,GROL,ATP1A1,HSPD1,HSPE1,GLRA3,GABRB3,CHRNA7,P2RX4,P2RX7,ATP1A2,ATP1A3,GLRA1,GLRA2,GLRB,NR1H4,ABCB1A,ABCB1B,ADORA3,CHRM3,ADRA2A,SLC6A2,DRD3,SLC6A3,CHRM5,ADRA2C,CH
RM1,GLUCLX}

> <pathway_gtopdb>
{Transporter,"Unclassified protein","Other cytosolic protein","Ion channel","Transcription factor","Membrane receptor","Primary active transporter","Ligand-gated ion channel","Nuclear receptor","Famil
y A G protein-coupled receptor","Electrochemical transporter","P-type ATPase","ATP-binding cassette","Glycine receptor","GABA-A receptor","Nicotinic acetylcholine receptor","P2X receptor","Nuclear hor
mone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Calcium ATPase","ABCC subfamily","ABCB subfamily","Sodium potassium ATPase","Nicotinic acetyl
choline receptor alpha subunit","Nuclear hormone receptor subfamily 1 group H","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Nuclear horm
one receptor subfamily 1 group H member 4","Adenosine receptor","Acetylcholine receptor","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{Transporters,"Ion channels",Receptors,"P-type ATPases","ATP-binding cassette transporter family","Ligand-gated ion channels","Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily
 of solute carriers","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","ABCC subfamily","ABCB subfamily","P2C P-type ATPases","Glycine receptors","GABA<sub>A</sub> receptors","Nicotinic acetylcholine rece
ptors","P2X receptors","1H. Liver X receptor-like receptors","Adenosine receptors","Acetylcholine receptors (muscarinic)",Adrenoceptors,"SLC6 neurotransmitter transporter family","Dopamine receptors",
Na<sup>+</sup>/K<sup>+</sup>-ATPases,"Monoamine transporter subfamily"}

> <pathway_reactome>
{Hemostasis,Metabolism,Disease,"Neuronal System","Signal Transduction","Platelet homeostasis","Metabolism of lipids","Abacavir transport and metabolism","Disorders of transmembrane transporters","Infe
ctious disease","Transmission across Chemical Synapses","Signaling by GPCR","Platelet calcium homeostasis","Fatty acid metabolism","Abacavir transmembrane transport","ABC transporter disorders","SARS-
CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Metabolism of steroids","GPCR ligand binding","SLC transporter disorders","Reduction of cytoso
lic Ca++ levels","Arachidonic acid metabolism","Defective ABCC2 causes DJS","Potential therapeutics for SARS","GABA receptor activation","Acetylcholine binding and downstream events","Cell recruitment
 (pro-inflammatory response)","Bile acid and bile salt metabolism","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-d
ystonia infantile (PKDYS)","Leishmania parasite growth and survival","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Postsynaptic nicotinic acetylcholine receptors","Purinergic signaling in leishman
iasis infection","Synthesis of bile acids and bile salts","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection"
,"Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Adenosine P1 receptors","Muscarinic acetylcholine recepto
rs",Adrenoceptors,"Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{CHRNA7,P2RX7}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{IVERMECTIN,"Ivermectin B1a",70288-86-7,70288867,"Dihydroavermectin B1a","22,23-Dihydroavermectin B1a","22,23Dihydroavermectin B1a","avermectin H2B1a",UNII-91Y2202OUW,UNII91Y2202OUW,71827-03-7,7182703
7,"Ivermectin Component B1a",CHEBI:63941,91Y2202OUW,"5-O-demethyl-22,23-dihydroavermectin A1a","5Odemethyl22,23dihydroavermectin A1a","C48H74O14 (",T1131,Prestw-156,Ivermectin}

> <pdid>
PD129995

> <targets>
{Parasite,SARS-CoV}

> <classes>
{Anti-infection}

> <pubchem_cids>
{6321424}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14870

> <plate>
PLATE 007

> <well>
F4

> <supplier_cmpd_name>
Harmine hydrochloride

> <ctcr_id>
1401

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 29  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 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1961   -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
   -7.7942    1.5000    0.0000 C   0  0
   -7.7943    3.0000    0.0000 C   0  0
   -8.9086    4.0029    0.0000 O   0  0
   -8.2985    5.3732    0.0000 C   0  0
   -6.8067    5.2165    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    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
    0.0031   -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  1  0
 10 11  1  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 14  2  0
 18 19  1  0
 19 20  2  0
 20  8  1  0
 20 12  1  0
  9 21  1  0
 21 22  1  0
 22  6  1  0
 22 23  2  0
 23  3  1  0
 23 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14871

> <plate>
PLATE 007

> <well>
F5

> <supplier_cmpd_name>
Tetrahydroberberine THB

> <ctcr_id>
499

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC

> <pd_targets>
{ADRA1A,KMT2A,MEN1,F3}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)",Bromodomain,"Monoamine receptor","Adrenergic receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","GPCR ligand binding","Signaling by NTRKs","Class A/1 (Rhodopsin-like receptors)","Signaling by NTRK1 (TRKA)","Amine
 ligand-binding receptors","Nuclear Events (kinase and transcription factor activation)",Adrenoceptors,"NGF-stimulated transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Canadine,Tetrahydroberberine,522-97-4,522974,Xanthopuccine,Canadin,dl-Canadine,dlCanadine,"Berberine, tetrahydro-","Berberine, tetrahydro",29074-38-2,29074382,dl-Tetrahydroberberine,dlTetrahydroberbe
rine,"NSC 94918","(d,l)-Tetrahydroberberine","(d,l)Tetrahydroberberine",CHEMBL275097,"9,10-Dimethoxy-2,3-(methylenedioxy)berbine","9,10Dimethoxy2,3(methylenedioxy)berbine",CHEBI:22998,Berb,T2874,NSC36
351,"NSC 36351","Tetrahydroberberine THB",DL-Canadine}

> <pdid>
PD014765

> <targets>
{Dopamine Receptor}

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

> <pubchem_cids>
{34458}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 27  0  0  0  0            999 V2000
    3.5307    1.1294    0.0000 O   0  0
    4.4481   -0.0574    0.0000 C   0  0
    5.9346    0.1432    0.0000 C   0  0
    6.8516   -1.0438    0.0000 C   0  0
    6.2821   -2.4315    0.0000 C   0  0
    4.7956   -2.6321    0.0000 C   0  0
    3.8813   -1.4408    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
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   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
    7.1996   -3.6192    0.0000 C   0  0
    8.6862   -3.4195    0.0000 F   0  0
    6.6296   -5.0067    0.0000 F   0  0
    8.1160   -4.8067    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
  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  1  0
 16  8  1  0
 16 17  2  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14872

> <plate>
PLATE 007

> <well>
F6

> <supplier_cmpd_name>
NS 1619

> <ctcr_id>
12289

> <supplier_cmpd_id>
.

> <smiles>
Oc1ccc(cc1n1c2ccc(cc2[nH]c1=O)C(F)(F)F)C(F)(F)F

> <pd_targets>
{NFKB1,MAPT,CYP3A4,KCNMA1,PMP22,CYP2C9,NPSR1,HSP90AA1,KMT2A,FTL,NFO,AMPC,CYP1A2,CYP2C19,BLM,KCNU1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Ion channel","Unclassified protein","Membrane receptor","Epigenetic regulator","Cytochrome P450","Voltage-gated ion channel","Family A G protein-coupled receptor",Re
ader,Hydrolase,"Cytochrome P450 family 3","Potassium channels","Cytochrome P450 family 2","Peptide receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 3A","Calcium
-activated potassium channel","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2C9","Neuropeptide receptor","Cyto
chrome P450 1A1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Other protein targets","Cytochrome P450","Voltage-gated ion channels","G protein-coupled receptors","Heat shock proteins","Chromatin modifying enzymes","CYP3 family"
,"Potassium channels","CYP2 family: drug metabolising subset","Neuropeptide S receptor","2.1.1.43 Histone methyltransferases (HMTs)","CYP1 family","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{"Immune System","Neuronal System",Metabolism,Hemostasis,"Developmental Biology",Disease,"Cell Cycle","Gene expression (Transcription)","Vesicle-mediated transport","DNA Repair",Reproduction,"Cytokine
 Signaling in Immune system","Transmission across Chemical Synapses","Metabolism of lipids","Platelet homeostasis","Nervous system development","Biological oxidations","Infectious disease",Mitotic,"RN
A Polymerase II Transcription","Membrane Trafficking","DNA Double-Strand Break Repair",Fertilization,"Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Bios
ynthesis of specialized proresolving mediators (SPMs)","Nitric oxide stimulates guanylate cyclase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of comp
ounds","Leishmania infection","Mitotic G2-G2/M phases","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Homology Directed Repair","Sperm Motility And Taxes","Interleukin-1 family
 signaling","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","cGMP effects","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and surv
ival","G2/M Transition","Transcriptional regulation by RUNX1","Golgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 signali
ng","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","RUNX1 regulates genes in
volved in megakaryocyte differentiation and platelet function","HDR through Homologous Recombination (HRR)","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Bios
ynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Loss of proteins required for interphase microtubule organization from the centrosome","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologous DNA pairing and stra
nd exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{153587-01-0,153587010,NS-1619,NS1619,"NS 1619",CHEMBL384903,C15H8F6N2O2,CHEBI:34879,MFCD00928190,ACMC-20agb2,ACMC20agb2,"NS 1619, powder",Lopac-N-170,LopacN170,Lopac0_000892,Lopac0000892,Lopac0-00089
2,"Lopac0 000892",BSPBio_001425,BSPBio001425,BSPBio-001425,"BSPBio 001425",KBioGR_000145,KBioGR000145,KBioGR-000145,"KBioGR 000145",KBioSS_000145,KBioSS000145,KBioSS-000145,"KBioSS 000145",MLS00217248
5,GTPL4272,SCHEMBL2820871,BCBcMAP01_000241,BCBcMAP01000241,BCBcMAP01-000241,"BCBcMAP01 000241",KBio2_,KBio2,KBio2-,T3102}

> <pdid>
PD015139

> <targets>
{"Potassium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{4552}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 30  0  0  0  0            999 V2000
    9.0636    3.8690    0.0000 Cl  0  0
    7.5954    3.5619    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    5.1271    4.3729    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 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 C   0  0
    2.1880    3.7544    0.0000 C   0  0
    2.5184    5.2045    0.0000 C   0  0
    1.2214    5.9581    0.0000 N   0  0
    0.1047    4.9578    0.0000 C   0  0
    0.7110    3.5858    0.0000 C   0  0
   -0.1740    2.3747    0.0000 C   0  0
   -1.6653    2.5356    0.0000 C   0  0
   -2.2717    3.9076    0.0000 C   0  0
   -1.3866    5.1187    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    7.1272    2.1369    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
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  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_L2600_Neuronal signaling compound library

> <id>
14873

> <plate>
PLATE 007

> <well>
F7

> <supplier_cmpd_name>
C-DIM12

> <ctcr_id>
13109

> <supplier_cmpd_id>
.

> <smiles>
Clc1ccc(C(c2c[nH]c3c2cccc3)c2c[nH]c3c2cccc3)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DIM1,C-DIM12,CDIM12,178946-89-9,178946899,"C-DIM 12","CDIM 12","1,1-bis(3-indolyl)-1-(p-chlorophenyl)methane","1,1bis(3indolyl)1(pchlorophenyl)methane","3,3'-((4-chlorophenyl)methylene)bis(1H-indole)
","3,3'((4chlorophenyl)methylene)bis(1Hindole)","1H-Indole, 3,3'-((4-chlorophenyl)methylene)bis-","1HIndole, 3,3'((4chlorophenyl)methylene)bis",DIM-C-pPhCl,DIMCpPhCl,"3,3'-((4-chlorophenyl)methylene)b
is(1h-indole)","3,3'((4chlorophenyl)methylene)bis(1hindole)",3,3'-((4,3'((4,T3106}

> <pdid>
PD039466

> <targets>
{"Nurr1 activator"}

> <classes>
{Others}

> <pubchem_cids>
{5302583}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 10  0  0  0  0            999 V2000
   10.2999    1.1254    0.0000 Cl  0  5
    3.9000    2.2500    0.0000 C   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 N   0  3
    0.0007    0.0004    0.0000 C   0  0
    0.0011    1.5002    0.0000 C   0  0
    1.3000    2.2500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    6.5000    2.2500    0.0000 N   0  0
    7.7992    0.0004    0.0000 O   0  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
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
M  CHG  2   1  -1   5   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14874

> <plate>
PLATE 007

> <well>
F8

> <supplier_cmpd_name>
Bethanechol chloride

> <ctcr_id>
5050

> <supplier_cmpd_id>
.

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

> <pd_targets>
{CHRM2,LMNA,MAPT,CHRM1,CHRM3,CHRM4,CHRM5,GPM2,GPM3,TSHR}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein","Other cytosolic protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Monoamine rec
eptor","Glycohormone receptor","Acetylcholine receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Neuronal System",Disease,"Signaling by GPCR",Mitotic,"Transmission across Chemical Synapses","Infectious disease","GPCR ligand binding","M Phase","Neurotransmitter
 receptors and postsynaptic signal transmission","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","
Leishmania parasite growth and survival","Amine ligand-binding receptors","Mitotic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection"
,"Muscarinic acetylcholine receptors","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Enve
lope (NE) Reformation"}

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

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{"Bethanechol chloride",590-63-6,590636,Urecholine,Myocholine,"Carbamyl-beta-methylcholine chloride","Carbamylbetamethylcholine chloride",Besacholine,Mechotane,Mechothane,Mecothane,Mictone,Mictrol,Duv
oid,"Bethanechol (chloride)",Uro-Carb,UroCarb,"Urecholine chloride","Carbamylmethylcholine chlori",T3126,S2455,SAM002548931,1500146,Prestw-1073,CPD000058680,"BETHANECHOL CHLORIDE"}

> <pdid>
PD009590

> <targets>
{AChR,mAChR}

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

> <pubchem_cids>
{11548}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 32  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
   -2.5981    1.5000    0.0000 S   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 N   0  0
   -2.5950   -3.0008    0.0000 C   0  0
   -1.2942   -3.7494    0.0000 C   0  0
   -1.2911   -5.2502    0.0000 C   0  0
    0.0098   -5.9988    0.0000 N   0  0
    0.0151   -7.4988    0.0000 C   0  0
    1.3167   -8.2443    0.0000 C   0  0
    2.6131   -7.4898    0.0000 C   0  0
    3.9170   -8.2330    0.0000 C   0  0
    5.2131   -7.4763    0.0000 C   0  0
    6.5162   -8.2191    0.0000 O   0  0
    2.6079   -5.9898    0.0000 C   0  0
    1.3063   -5.2443    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
 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  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
 22 26  1  0
 26 27  1  0
 27 19  1  0
 15 28  1  0
 28  7  1  0
 28 29  2  0
 29  4  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14875

> <plate>
PLATE 007

> <well>
F9

> <supplier_cmpd_name>
Piperacetazine

> <ctcr_id>
6292

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCC(CCO)CC4)c2c1

> <pd_targets>
{CYP2D6,KMT2A,MEN1,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Cytochrome P450",Reader,"Cytochrome P450 family 2",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 2D6",
"Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N
-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{PIPERACETAZINE,Quide,3819-00-9,3819009,Psymod,PC-1421,PC1421,UNII-KL6248WNW4,UNIIKL6248WNW4,"SC 9794",KL6248WNW4,"10-(3-(4-(2-Hydroxyethyl)piperidino)propyl)phenothiazin-2-yl methyl ketone","10(3(4(2
Hydroxyethyl)piperidino)propyl)phenothiazin2yl methyl ketone",NCGC00016642-01,NCGC0001664201,CAS-3819-00-9,CAS3819009,DSSTox_CID_3481,DSSToxCID3481,DSSTox-CID-3481,"DSSTox CID 3481",Ketone,10-(3-(4-(2
-hydroxyethyl),10(3(4(2hydroxyethyl),T3085,Prestw-1048,Piperacetazine}

> <pdid>
PD000834

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{19675}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 31  0  0  0  0            999 V2000
   14.6088    2.1704    0.0000 F   0  0
   13.1424    1.8550    0.0000 C   0  0
   12.1364    2.9676    0.0000 F   0  0
   13.6027    3.2826    0.0000 F   0  0
   12.6811    0.4268    0.0000 C   0  0
   13.6867   -0.6861    0.0000 C   0  0
   13.2257   -2.1135    0.0000 C   0  0
   11.7590   -2.4280    0.0000 C   0  0
   10.7532   -1.3150    0.0000 C   0  0
   11.2144    0.1124    0.0000 C   0  0
    9.2853   -1.6273    0.0000 N   0  0
    8.8220   -3.0539    0.0000 C   0  0
    7.3549   -3.3660    0.0000 C   0  0
    6.3509   -2.2515    0.0000 N   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 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
    2.5532   -4.4223    0.0000 O   0  0
    6.8143   -0.8248    0.0000 C   0  0
    8.2815   -0.5127    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
  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
 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  1  0
 25 17  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 28 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14876

> <plate>
PLATE 007

> <well>
F10

> <supplier_cmpd_name>
Flibanserin

> <ctcr_id>
11286

> <supplier_cmpd_id>
.

> <smiles>
FC(F)(F)c1cccc(c1)N1CCN(CCn2c3ccccc3[nH]c2=O)CC1

> <pd_targets>
{HTR1A,HTR2A,DRD4,HTR1D,HTR1B,HTR2C}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors","Dopamine receptors"}

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

> <broad_targets>
{DRD4,HTR1A,HTR2A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{Flibanserin,167933-07-5,167933075,"167933 07 5",Bimt-17,Bimt17,"Bimt 17",Addyi,Girosa,BIMT-17-BS,BIMT17BS,"BIMT 17 BS",UNII-37JK4STR6Z,UNII37JK4STR6Z,"UNII 37JK4STR6Z",37JK4STR6Z,"Female Viagra (Stre
et Name)","Flibanserin (USAN:INN)",Filbanserin.,"Addyi (TN)","Flibanserin (USAN/INN)","BIMT 17BS","Girosa (proposed t",T4297}

> <pdid>
PD009349

> <targets>
{5-HT1A,5-HT2A}

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

> <pubchem_cids>
{6918248}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 38 43  0  0  0  0            999 V2000
    3.8756   -9.7579    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 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 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 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
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -5.1985    2.9949    0.0000 C   0  0
   -5.1934    1.4949    0.0000 Cl  0  0
   -6.5002    3.7404    0.0000 C   0  0
   -6.5054    5.2404    0.0000 C   0  0
   -5.2089    5.9949    0.0000 C   0  0
   -4.9026    7.4624    0.0000 O   0  0
   -3.4113    7.6244    0.0000 C   0  0
   -2.7965    6.2562    0.0000 O   0  0
   -3.9073    5.2494    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 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    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  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 13  1  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 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
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 22  1  0
 31 27  2  0
 20 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 19  1  0
 35 36  2  0
 36  9  1  0
  5 37  1  0
 37 38  1  0
 38  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14877

> <plate>
PLATE 007

> <well>
F11

> <supplier_cmpd_name>
Saracatinib

> <ctcr_id>
1479

> <supplier_cmpd_id>
.

> <smiles>
CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1

> <pd_targets>
{SRC,KDR,CSK,YES1,LCK,KIT,ABL1,PKMYT1,EGFR,CDK2,PDGFRA,MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","STE protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kin
ase VEGFR family","Tyrosine protein kinase Csk family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Abl family","Other protein kinase WEE family","Tyrosine protein kinase EGFR famil
y","CMGC protein kinase CDK family","STE protein kinase STE7 family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Other protein kinases","Cyclin-dependent kinas
e (CDK) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","WEE family","CDK1 subfamily","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor 
family","Csk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cell Cycle","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers
","Infectious disease",Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","Signaling by NTRKs","Signaling by VEGF","Oncogenic MAPK signaling","Leishmania infection","HIV Infection","Signali
ng by KIT in disease","Mitotic G2-G2/M phases","GPCR downstream signalling","Generic Transcription Pathway","Signaling by PDGFR in disease","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Signalin
g by RAS mutants","Leishmania parasite growth and survival","Host Interactions of HIV factors","Drug resistance of KIT mutants","Parasite infection","G2/M Transition","G alpha (q) signalling events","
Transcriptional Regulation by TP53","Drug resistance of PDGFR mutants","Signalling to ERKs","VEGFR2 mediated cell proliferation","Signaling downstream of RAS mutants","Anti-inflammatory response favou
ring Leishmania parasite infection","The role of Nef in HIV-1 replication and disease pathogenesis","Dasatinib-resistant KIT mutants","Leishmania phagocytosis","Cyclin A/B1/B2 associated events during
 G2/M transition","Gastrin-CREB signalling pathway via PKC and MAPK","Regulation of TP53 Activity","Imatinib-resistant PDGFR mutants","Signalling to RAS","FCGR3A-mediated IL10 synthesis","Nef-mediates
 down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Regulation of TP53 Expression and Degradation","p3
8MAPK events","Nef Mediated CD4 Down-regulation","Regulation of TP53 Degradation"}

> <broad_targets>
{ABL1,LCK,SRC,YES1}

> <broad_moa>
{"SRC inhibitor"}

> <synonyms>
{Saracatinib,379231-04-6,379231046,"Saracatinib (AZD0530)",AZD0530,AZD-0530,"AZD 0530",UNII-9KD24QGH76,UNII9KD24QGH76,"SARACATINIB, FREE BASE",9KD24QGH76,CHEMBL217092,H8H,nchembio866-comp19,nchembio86
6comp19,"Saracatinib (USAN:INN)",2h8h,"Saracatinib,AZD0530","Saracatinib (USAN",T6078,S1006,saracatinib,AZD0530(Saracatinib),SARACATINIB}

> <pdid>
PD003218

> <targets>
{Src-bcr-Abl,"SRC/ABL Inhibitors",ABL,SRC,Autophagy,Src}

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

> <pubchem_cids>
{10302451}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 17  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
    0.0000   -3.0000    0.0000 F   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
  8  9  1  0
 10  6  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 10  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14878

> <plate>
PLATE 007

> <well>
G2

> <supplier_cmpd_name>
Emtricitabine

> <ctcr_id>
7394

> <supplier_cmpd_id>
.

> <smiles>
NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2

> <pd_targets>
{ALB,POL}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Emtricitabine,143491-57-0,143491570,Emtriva,Coviracil,(-)-FTC,()FTC,524W91,BW-524W91,BW524W91,Racivir,(-)-2'-Deoxy-5-fluoro-3'-thiacytidine,()2'Deoxy5fluoro3'thiacytidine,UNII-G70B4ETF4S,UNIIG70B4ETF
4S,"BW 524W91",143491-54-7,143491547,"(-)-beta-2',3'-dideoxy-5-fluoro-3'-thiacytidine","()beta2',3'dideoxy5fluoro3'thiacytidine",CHEBI:31536,FTC-(-),FTC(),FTC,5-Fluoro-1,5Fluoro1,T6214,S1704}

> <pdid>
PD009667

> <targets>
{"Reverse Transcriptase"}

> <classes>
{}

> <pubchem_cids>
{60877}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 32  0  0  1  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0  2  0  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 C   0  0
    1.2990   -0.7500    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
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   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
    6.4855   -8.2648    0.0000 C   0  0  2  0  0  0
    7.7850   -7.5140    0.0000 C   0  0
    9.0840   -8.2640    0.0000 O   0  0
    7.7855   -6.0132    0.0000 O   0  0
    9.0850   -5.2623    0.0000 C   0  0
    9.0855   -3.7623    0.0000 C   0  0
   10.3840   -6.0123    0.0000 C   0  0
   10.3841   -4.5125    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
  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  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
  2 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  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 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14879

> <plate>
PLATE 007

> <well>
G3

> <supplier_cmpd_name>
DAPT

> <ctcr_id>
7184

> <supplier_cmpd_id>
.

> <smiles>
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c2ccccc2

> <pd_targets>
{APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN,RORC}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Other ion channel","Aspartic protease","Miscellaneous ion channel","Aspartic protease AD clan","Presenilin ER Ca2+ leak channel family","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone recept
or subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin",Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells","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>
{"gamma secretase inhibitor"}

> <synonyms>
{dapt,208255-80-5,208255805,"DAPT (GSI-IX)","DAPT (GSIIX)",GSI-IX,GSIIX,"gamma-Secretase Inhibitor IX","gammaSecretase Inhibitor IX",CHEBI:86193,LY-374973,LY374973,CHEMBL255682,MFCD04974585,"N-(N-(3,5
-difluorophenacetyl)-L-alanyl)-S-phenylglycine tert-butyl ester","N(N(3,5difluorophenacetyl)Lalanyl)Sphenylglycine tertbutyl ester",N-(N-(3,N(N(3,5-Difluorophenacetyl-L-alanyl))-S-phenylglycin,5Difluo
rophenacetylLalanyl))Sphenylglycin,T6202,S2215,DAPT}

> <pdid>
PD010823

> <targets>
{Beta Amyloid,Gamma-secretase,Amyloid-²,Apoptosis,Autophagy,Notch,³-secretase}

> <classes>
{Apoptosis,Autophagy,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{5311272}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14880

> <plate>
PLATE 007

> <well>
G4

> <supplier_cmpd_name>
Tyramine

> <ctcr_id>
4194

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14881

> <plate>
PLATE 007

> <well>
G5

> <supplier_cmpd_name>
Rolipram

> <ctcr_id>
4196

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 62 67  0  0  0  0            999 V2000
   12.0795   -6.2491    0.0000 O   0  0
   11.5667   -4.8395    0.0000 C   0  0
   10.0888   -4.5777    0.0000 C   0  0
    9.5757   -3.1673    0.0000 O   0  0
    8.0979   -2.9056    0.0000 C   0  0
    7.5847   -1.4952    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 N   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 N   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 S   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
    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
   29.2507   -6.2491    0.0000 O   0  0
   28.7378   -4.8395    0.0000 C   0  0
   27.2600   -4.5777    0.0000 C   0  0
   26.7469   -3.1673    0.0000 O   0  0
   25.2690   -2.9056    0.0000 C   0  0
   24.7559   -1.4952    0.0000 C   0  0
   23.2781   -1.2335    0.0000 N   0  0
   22.7632    0.1754    0.0000 C   0  0
   21.2856    0.4339    0.0000 C   0  0
   20.3195   -0.7186    0.0000 N   0  0
   20.8378   -2.1252    0.0000 C   0  0
   22.3154   -2.3838    0.0000 C   0  0
   18.8564   -0.3846    0.0000 C   0  0
   18.5226    1.0778    0.0000 N   0  0
   17.1711    1.7286    0.0000 C   0  0
   17.2827    3.2255    0.0000 C   0  0
   16.0433    4.0705    0.0000 C   0  0
   14.6919    3.4196    0.0000 C   0  0
   14.5798    1.9238    0.0000 C   0  0
   15.8197    1.0777    0.0000 C   0  0
   15.4859   -0.3847    0.0000 S   0  0
   16.4212   -1.5574    0.0000 C   0  0
   15.6712   -2.8577    0.0000 C   0  0
   16.4212   -4.1567    0.0000 C   0  0
   17.9212   -4.1567    0.0000 C   0  0
   18.6712   -2.8577    0.0000 C   0  0
   17.9212   -1.5574    0.0000 C   0  0
   33.0509    0.7853    0.0000 O   0  0
   33.0509   -0.7147    0.0000 C   0  0
   31.7517   -1.4643    0.0000 O   0  0
   34.3509   -1.4647    0.0000 C   0  0
   35.6509   -0.7147    0.0000 C   0  0
   36.9509   -1.4647    0.0000 C   0  0
   36.9509   -2.9647    0.0000 O   0  0
   38.2502   -0.7151    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  7  1  0
 10 13  1  0
 13 14  2  3
 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 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 27 22  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 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 37 40  1  0
 40 41  2  3
 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
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 40  1  0
 54 49  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  2  3
 59 60  1  0
 60 61  1  0
 60 62  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14882

> <plate>
PLATE 007

> <well>
G6

> <supplier_cmpd_name>
Quetiapine Fumarate

> <ctcr_id>
1985

> <supplier_cmpd_id>
.

> <smiles>
OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24.OCCOCCN5CCN(CC5)C6=Nc7ccccc7Sc8ccccc68.OC(=O)C=CC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Quetiapine fumarate","111974-72-2 (hemifumarate)","111974722 (hemifumarate)",HMS3651A19,C42H50N6O4S2.C4H4O4,AKOS030228799,Z1880962287,S1763,"Quetiapine Fumarate"}

> <pdid>

> <targets>
{"Dopamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{441261}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 38 41  0  0  0  0            999 V2000
    6.6745   -6.6103    0.0000 C   0  0
    7.6412   -5.4633    0.0000 C   0  0
    9.1179   -5.7270    0.0000 C   0  0
   10.0845   -4.5800    0.0000 N   0  0
    9.5745   -3.1693    0.0000 C   0  0
    8.0979   -2.9056    0.0000 C   0  0
    7.5847   -1.4952    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
    1.0157    5.5663    0.0000 Cl  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
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    7.1312   -4.0527    0.0000 C   0  0
   13.8845    1.3531    0.0000 O   0  0
   13.8845   -0.1469    0.0000 C   0  0
   12.5852   -0.8965    0.0000 O   0  0
   15.1845   -0.8969    0.0000 C   0  0
   16.4845   -0.1469    0.0000 C   0  0
   17.7845   -0.8969    0.0000 C   0  0
   17.7845   -2.3969    0.0000 O   0  0
   19.0838   -0.1473    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  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  2  3
 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
 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 14  1  0
 29 24  1  0
  6 30  2  0
 30  2  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14883

> <plate>
PLATE 007

> <well>
G7

> <supplier_cmpd_name>
Rupatadine Fumarate

> <ctcr_id>
7268

> <supplier_cmpd_id>
.

> <smiles>
Cc1cncc(CN2CCC(CC2)=C3c4ccc(Cl)cc4CCc5cccnc35)c1.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"UR-12592 fumarate","UR12592 fumarate",Rupafin,"Rupatadin Fumarate","Rupatadine fumarate",182349-12-8,182349128,"Rupatadine (Fumarate)",UNII-XJ6OT32M93,UNIIXJ6OT32M93,Alergoliber,XJ6OT32M93,"182349-1
2-8 (fumarate)","182349128 (fumarate)",Rupax,MFCD00926499,Rupatall,Tamalis,Wystamm,Ralif,"Rinialer (T",S3052,"Rupatadine Fumarate"}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{6449107}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 20  0  0  0  0            999 V2000
   14.0990   -1.8728    0.0000 H   0  3
   11.5990   -1.8728    0.0000 Cl  0  5
    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 N   0  0
    5.1998   -2.9940    0.0000 C   0  0
    3.9003   -3.7449    0.0000 C   0  0
    3.8999   -5.2449    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
   -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
   -0.3114   -2.9665    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  1  0
  7  8  1  0
  8  9  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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 12  1  0
 21 16  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14884

> <plate>
PLATE 007

> <well>
G8

> <supplier_cmpd_name>
Ropinirole hydrochloride

> <ctcr_id>
652

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CCCN(CCC)CCc1cccc2NC(=O)Cc12

> <pd_targets>
{LMNA,CYP2D6,ADRA2C,DRD3,CHRM1,ADRA2A,DRD2,DRD5,HTR1A,MAPK1,HTR1D,HRH1,DRD4,HTR7,CYP3A4,HTR2B,ADRA2B,DRD1,KDM4E,APEX1,BLM,HTR2A,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Kinase,Eraser,"Cytochrome P450 family 2","Small molecule receptor (fa
mily A GPCR)","Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 2D","Monoamine receptor","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-
containing","Cytochrome P450 2D6","Adrenergic receptor","Dopamine receptor","Acetylcholine receptor","Serotonin receptor","CMGC protein kinase MAPK family","Histamine receptor","Cytochrome P450 3A4","
CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","CYP2 family: drug metabolising subset",Adrenoceptors,"Dopamine receptors","Acet
ylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Histamine receptors","CYP3 family","1.14.11.- Histone demethylases","Mitogen-activate
d protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Signal Transduction",Disease,"Immune System","DNA Repair",Mitotic,"Biological oxidations","Signaling by GPCR","Infectious disease","Innate Immune System","Metabolism of lipid
s","Base Excision Repair","DNA Double-Strand Break Repair","M Phase","Phase I - Functionalization of compounds","GPCR ligand binding","Leishmania infection","Toll-like Receptor Cascades","Biosynthesis
 of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Class
 A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide 
patch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Anaphase",Xenobiotics,"Amine ligand-binding receptors","Anti-inflammatory response fav
ouring Leishmania parasite infection","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HR
R)","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions",Adrenoceptors,"Dopamine receptors","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Serotonin r
eceptors","MAP kinase activation","Histamine receptors","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets
/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR1B,HTR1D,HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{"4-(2-(Dipropylamino)ethyl)-2-indolinone monohydrochloride","4(2(Dipropylamino)ethyl)2indolinone monohydrochloride",AKOS026750552,"Ropinirole hydrochloride",91374-20-8,91374208,"Ropinirole HCl",ReQui
p,"4-(2-(Dipropylamino)ethyl)indolin-2-one hydrochloride","4(2(Dipropylamino)ethyl)indolin2one hydrochloride","ReQuip XL","SKF 101468 hydrochloride",Ropini,Prestw-1158}

> <pdid>
PD010133

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{66766793,68727}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14885

> <plate>
PLATE 007

> <well>
G9

> <supplier_cmpd_name>
Teriflunomide

> <ctcr_id>
4719

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 10  8  0  0  0  0            999 V2000
    6.8954   -1.7782    0.0000 Cl  0  0
    4.3954   -1.7782    0.0000 Cl  0  0
    1.8949   -4.8318    0.0000 N   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 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 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  2  0
  9 10  1  0
 10  6  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14886

> <plate>
PLATE 007

> <well>
G10

> <supplier_cmpd_name>
Histamine

> <ctcr_id>
1227

> <supplier_cmpd_id>
.

> <smiles>
Cl.Cl.NCCc1[nH]cnc1

> <pd_targets>
{HRH2,HRH4,HRH3,HRH1,TSHR,FFP,HTR7,TAAR1,LMNA,CA1,CA7,CA5A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Transferase,Lyase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Monoamine rece
ptor","Glycohormone receptor","Histamine receptor","Serotonin receptor","Trace amine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Carbonic anhydrases","Histamine receptors","Glycoprotein hormone receptors","5-Hydroxytryptamine receptors","Trace amine receptor"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Immune System",Metabolism,"Infectious disease","Signaling by GPCR",Mitotic,"Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","
Leishmania infection","GPCR ligand binding","M Phase","Signaling by Interleukins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Int
erleukin-12 family signaling","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Mitotic Anaphase","Interleukin-12 signaling","ADORA2B mediated anti
-inflammatory cytokines production","Histamine receptors","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Initiation of Nuclear
 Envelope (NE) Reformation"}

> <broad_targets>
{HRH1,HRH2,HRH3,HRH4}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{"histamine dihcl",Bichlorhydrated'Histamine,"Histamine dihydrochloride",56-92-8,56928,"Histamine 2HCl","2-(1H-Imidazol-4-yl)ethanamine dihydrochloride","2(1HImidazol4yl)ethanamine dihydrochloride","1
H-Imidazole-4-ethanamine dihydrochloride","1HImidazole4ethanamine dihydrochloride","1H-Imidazole-4-ethanamine, dihydrochloride","1HImidazole4ethanamine, dihydrochloride",per,T6534,T0965,S4118,1500331,
Histamine,"HISTAMINE DIHYDROCHLORIDE"}

> <pdid>
PD012019

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling","H receptor agonist","induces edema in mammalian tissues; gastric secretion stimulant"}

> <pubchem_cids>
{57504843,11309913,5818,57501470}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 12  0  0  0  0            999 V2000
    3.8912   -5.2570    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
    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  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14887

> <plate>
PLATE 007

> <well>
G11

> <supplier_cmpd_name>
Synephrine

> <ctcr_id>
3322

> <supplier_cmpd_id>
.

> <smiles>
CNCC(O)c1ccc(O)cc1

> <pd_targets>
{AMPC,THPO,ALDH1A1,BLM,CHRM1,SMN1,HTR1A,NMUR2,HIF1A,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Epigenetic regulator",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Reader,"Small molecule receptor (family A GPCR)","Methyl-lysine
/arginine binding protein","Peptide receptor (family A GPCR)","Monoamine receptor","Tudor domain","Short peptide receptor (family A GPCR)","Acetylcholine receptor","Serotonin receptor","Neuromedin U r
eceptor","Transcription factor","Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors","Neuromedin U receptors",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subse
t"}

> <pathway_reactome>
{Hemostasis,Metabolism,"DNA Repair","Signal Transduction","Metabolism of RNA","Platelet activation","signaling and aggregation","Biological oxidations","DNA Double-Strand Break Repair","Signaling by G
PCR","Metabolism of non-coding RNA","Platelet Aggregation (Plug Formation)","Phase I - Functionalization of compounds","Homology Directed Repair","GPCR ligand binding","snRNP Assembly","Ethanol oxidat
ion","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors",
"Peptide ligand-binding receptors","Homologous DNA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Serotonin receptors","Presynaptic phase of homologous DNA pairing and strand excha
nge","Cellular responses to external stimuli","Cellular responses to stress","Cellular response to hypoxia","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 
- arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{Synephrine,Oxedrine,94-07-5,94075,p-Synephrine,pSynephrine,Parasympatol,Sympaethamine,Sympatol,Sympaethamin,Analeptin,Simpatol,Simpalon,Synephrin,Synthenate,(+/-)-Synephrine,(+/)Synephrine,Sympathol,
p-Oxedrine,pOxedrine,4-(1-Hydroxy-2-(methylamino)ethyl)phenol,4(1Hydroxy2(methylamino)ethyl)phenol,Ethaphene,DL-SYNEPHRINE,DLSYNEPHRINE,T1287,S2362,SAM001246896,Prestw-1088,CPD000059111,"(+,-)-Synephr
ine"}

> <pdid>
PD000201

> <targets>
{Androgen Receptor,Adrenergic Receptor,Endogenous Metabolite}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{7172}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14888

> <plate>
PLATE 007

> <well>
H2

> <supplier_cmpd_name>
Moclobemide

> <ctcr_id>
4211

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 31  0  0  0  0            999 V2000
  -12.2597  -11.5113    0.0000 F   0  0
  -11.1748  -10.4754    0.0000 C   0  0
  -11.5295   -9.0179    0.0000 C   0  0
  -10.4446   -7.9820    0.0000 C   0  0
   -9.0050   -8.4035    0.0000 C   0  0
   -8.6504   -9.8611    0.0000 C   0  0
   -9.7353  -10.8970    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 C   0  0
   -8.2696   -5.9112    0.0000 O   0  0
   -6.4777   -7.7931    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   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 C   0  0
    2.5532   -4.4223    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  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  2  3
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 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 19  1  0
 28 23  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14889

> <plate>
PLATE 007

> <well>
H3

> <supplier_cmpd_name>
Droperidol

> <ctcr_id>
5208

> <supplier_cmpd_id>
.

> <smiles>
Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34

> <pd_targets>
{KDM4E,CYP3A4,HTR4,KCNH2,LMNA,HIF1A,ADRA1A,DRD2,RORC,CYP2D6,SCN1A,SCN2A,SCN3A,KMT2A,MEN1,POLB,MAPT,LEF,ADRA1B,AMPC,MAPK1,ADRA1D,DRD3,CHRM4,HTR1A,ADRA2A,HRH1,HTR2C,HTR2A,ADRA2C,ADRA2B,CHRM5,CACNA1C,CAC
NA1D,CACNA1F,CACNA1S,HTR2B,DRD4,PMP22,FTL}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor","Ion channel","Other nuclear protein","Transcription factor","Other cytosolic protein","Unclassified protein",Eraser,"Cytochrome P450","Family A G pr
otein-coupled receptor","Voltage-gated ion channel","Nuclear receptor",Reader,Protease,Hydrolase,Kinase,"Lysine demethylase","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Potas
sium channels","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Voltage-gated sodium channel",Bromodomain,"Metallo protease","Protein Kinase","Voltage-gated calcium channel","Jumonji
 domain-containing","Cytochrome P450 family 3A","Monoamine receptor","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2D","Metallo protease MAE 
clan","CMGC protein kinase group","Cytochrome P450 3A4","Serotonin receptor","Adrenergic receptor","Dopamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2D6","Me
tallo protease M34 family","CMGC protein kinase MAPK family","Acetylcholine receptor","Histamine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","1.14.11
.- Histone demethylases","CYP3 family","5-Hydroxytryptamine receptors","Potassium channels",Adrenoceptors,"Dopamine receptors","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subse
t","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Histamine receptors","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","ER
K subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Muscle contraction","Cell Cycle","Cellular responses to external stimuli","Signal Transduction","Gene expression (Transcription)","DNA Repair","Neuronal System","Immune System","D
evelopmental Biology","Vesicle-mediated transport","Metabolism of lipids","Infectious disease","Cardiac conduction",Mitotic,"Cellular responses to stress","Signaling by GPCR","RNA Polymerase II Transc
ription","Biological oxidations","Base Excision Repair","Transmission across Chemical Synapses","Innate Immune System","Nervous system development","Membrane Trafficking","Biosynthesis of specialized 
proresolving mediators (SPMs)","Leishmania infection","Phase 3 - rapid repolarisation","M Phase","Cellular response to hypoxia","GPCR ligand binding","Generic Transcription Pathway","Phase I - Functio
nalization of compounds","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Toll-like Receptor Cascades
","EGR2 and SOX10-mediated initiation of Schwann cell myelination","trans-Golgi Network Vesicle Budding","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Mitotic Metaphase
 and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by su
bstrate type","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Toll Like R
eceptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Amine ligand-binding
 receptors","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","MyD88 cascade initiated on plasma 
membrane","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Dopamine receptors","CYP2E1 reactions","Activa
tion of AMPK downstream of NMDARs","MAP kinase activation","Muscarinic acetylcholine receptors","Serotonin receptors","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targ
ets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,DRD2,DRD3,DRD4,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{droperidol,548-73-2,548732,Droleptan,Inapsine,Dehydrobenzperidol,Dridol,Properidol,Sintodril,Sintosian,Inapsin,Vetkalm,Halkan,Deidrobenzperidolo,Inopsin,Innovar,Inappin,Innovan,McN-JR-4749,McNJR4749,
Inoval,Dehidrobenzperidol,Droperidolum,Droperidolo,Leptanal,Le,T0990,SAM001247013,1501002,Prestw-360,Droperidol,CPD000058855,DROPERIDOL}

> <pdid>
PD001512

> <targets>
{}

> <classes>
{neuroleptic}

> <pubchem_cids>
{3168}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 30  0  0  1  0            999 V2000
   -2.6395    3.8685    0.0000 O   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
    1.0625    1.6760    0.0000 C   0  0
    2.3045    0.9727    0.0000 C   0  0
    2.3045   -0.4040    0.0000 C   0  0  1  0  0  0
    3.2622   -1.0625    0.0000 N   0  0
    3.2622   -1.9005    0.0000 C   0  0
    0.0000   -1.9005    0.0000 C   0  0
    0.0000   -0.4040    0.0000 C   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
    0.0000    0.9727    0.0000 C   0  0
   -1.3618   -2.5589    0.0000 C   0  0
   -2.6462   -3.3336    0.0000 O   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
    2.3821   -1.8775    0.0000 O   0  0
    4.6577   -0.4958    0.0000 C   0  0
    5.8415   -1.4184    0.0000 C   0  0
    7.2549   -1.5708    0.0000 C   0  0
    6.3315   -2.7529    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
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14  2  1  0
 14 15  2  0
 15  5  1  0
 15 11  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20  7  1  0
 20 11  1  0
 20 21  1  1
  8 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 23  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14890

> <plate>
PLATE 007

> <well>
H4

> <supplier_cmpd_name>
Naltrexone hydrochloride

> <ctcr_id>
5424

> <supplier_cmpd_id>
.

> <smiles>
Oc1ccc2C[C@H]3N(CCC45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6

> <pd_targets>
{CHRNA7,OPRK1,OPRM1,OPRD1,CHRNA4,TGR,CYP2D6,SIGMAR1}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Enzyme,"Ligand-gated ion channel","Family A G protein-coupled receptor","Cytochrome P450","Nicotinic acetylcholine receptor","Peptide receptor (family A GPCR)","Cyto
chrome P450 family 2","Nicotinic acetylcholine receptor alpha subunit","Short peptide receptor (family A GPCR)","Cytochrome P450 family 2D","Opioid receptor","Cytochrome P450 2D6"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Ligand-gated ion channels","G protein-coupled receptors","Cytochrome P450","Nicotinic acetylcholine receptors","Opioid receptors","CYP2 family: drug metabolising sub
set"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)","Signal Transduction",Metabolism,"Transmission across Chemical Synapses","RNA Polymerase II Transcription","Signaling by GPCR","Biological oxidatio
ns","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","GPCR downstream signalling","GPCR ligand binding","Phase I - Functionalization of compounds","Ace
tylcholine binding and downstream events","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","P
ostsynaptic nicotinic acetylcholine receptors","MECP2 regulates neuronal receptors and channels","Opioid Signalling","Peptide ligand-binding receptors",Xenobiotics,"Highly calcium permeable postsynapt
ic nicotinic acetylcholine receptors","G-protein activation","CYP2E1 reactions"}

> <broad_targets>
{OPRD1,OPRK1,OPRM1,SIGMAR1}

> <broad_moa>
{"opioid receptor antagonist"}

> <synonyms>
{Spectrum_001645,Spectrum001645,Spectrum-001645,"Spectrum 001645",Spectrum2_001547,Spectrum2001547,Spectrum2-001547,"Spectrum2 001547",Spectrum3_001587,Spectrum3001587,Spectrum3-001587,"Spectrum3 0015
87",Spectrum4_000639,Spectrum4000639,Spectrum4-000639,"Spectrum4 000639",Spectrum5_000976,Spectrum5000976,Spectrum5-000976,"Spectrum5 000976",BSPBio_003154,BSPBio003154,BSPBio-003154,"BSPBio 003154",K
BioGR_001258,KBioGR001258,KBioGR-001258,"KBioGR 001258",KBioSS_002125,KBioSS002125,KBioSS-002125,"KBioSS 002125",DivK1c_000547,DivK1c000547,DivK1c-000547,"DivK1c 000547",SPECTRUM1503262,SPBio_001394,S
PBio001394,SPBio-001394,"SPBio 001394",SCHEMBL13050619,CHEBI:91813,HMS501L09,KBio1_000547,KBio1000547,KBio1-000547,"KBio1 000547",KBio2_00,KBio200,KBio2-00,"KBio2 00",1503262,"NALTREXONE HYDROCHLORIDE
"}

> <pdid>
PD010071

> <targets>
{}

> <classes>
{"morphine antagonist"}

> <pubchem_cids>
{5702239}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 36  0  0  1  0            999 V2000
    1.3258   -1.4931    0.0000 C   0  0
    2.6400   -0.7700    0.0000 C   0  0  2  0  0  0
    3.8100   -1.3900    0.0000 C   0  0
    4.1081   -2.8601    0.0000 O   0  0
    4.3800   -0.6900    0.0000 O   0  0
    3.9700    0.2400    0.0000 C   0  0
    2.7300    1.5000    0.0000 C   0  0  2  0  0  0
    3.0900    2.9562    0.0000 O   0  0
    0.6600    0.8400    0.0000 C   0  0
   -0.5100    1.5800    0.0000 C   0  0  2  0  0  0
    0.2400    3.0100    0.0000 O   0  0
    1.2700    2.6700    0.0000 C   0  0
    2.4490    3.5973    0.0000 O   0  0
    1.4800    0.0800    0.0000 C   0  0  2  0  0  0
    1.1100   -0.8600    0.0000 O   0  0
    0.0000   -0.7300    0.0000 C   0  0  2  0  0  0
   -0.6700   -1.8700    0.0000 O   0  0
   -1.7000   -1.8700    0.0000 C   0  0
   -2.6546   -3.0271    0.0000 O   0  0
   -1.9400   -0.6300    0.0000 C   0  0  2  0  0  0
   -3.3537   -0.1287    0.0000 O   0  0
   -0.7600    0.3600    0.0000 C   0  0  2  0  0  0
   -3.6100    0.9900    0.0000 C   0  0  1  0  0  0
   -1.5200    0.9900    0.0000 C   0  0  1  0  0  0
   -1.1281   -0.4579    0.0000 O   0  0
   -5.0763    1.0326    0.0000 C   0  0
   -5.8686   -0.2411    0.0000 C   0  0
   -5.7837    2.3554    0.0000 C   0  0
   -6.5755    1.0816    0.0000 C   0  0
    2.7300    0.3900    0.0000 C   0  0  1  0  0  0
    1.7607   -0.7548    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 14 12  1  6
 14  9  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22  9  1  6
 22 16  1  0
 22 23  1  0
 23 24  1  0
 24 10  1  0
 24 25  1  6
 23 26  1  6
 26 27  1  0
 26 28  1  0
 26 29  1  0
 14 30  1  0
 30  2  1  0
 30  6  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14891

> <plate>
PLATE 007

> <well>
H5

> <supplier_cmpd_name>
Ginkgolide A

> <ctcr_id>
3005

> <supplier_cmpd_id>
.

> <smiles>
C[C@@H]1C(=O)OC2[C@H](O)C34[C@@H]5OC(=O)[C@@]3(O[C@@H]6OC(=O)[C@H](O)[C@]46[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O

> <pd_targets>
{PTAFR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","PAF receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Platelet-activating factor receptor"}

> <pathway_reactome>
{"Immune System","Cytokine Signaling in Immune system","Interferon Signaling","Interferon gamma signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Spectrum_001180,Spectrum001180,Spectrum-001180,"Spectrum 001180",SpecPlus_000376,SpecPlus000376,SpecPlus-000376,"SpecPlus 000376",Spectrum2_001378,Spectrum2001378,Spectrum2-001378,"Spectrum2 001378",
Spectrum3_001414,Spectrum3001414,Spectrum3-001414,"Spectrum3 001414",Spectrum4_001878,Spectrum4001878,Spectrum4-001878,"Spectrum4 001878",Spectrum5_000476,Spectrum5000476,Spectrum5-000476,"Spectrum5 0
00476",BSPBio_003088,BSPBio003088,BSPBio-003088,"BSPBio 003088",KBioGR_002379,KBioGR002379,KBioGR-002379,"KBioGR 002379",KBioSS_001660,KBioSS001660,KBioSS-001660,"KBioSS 001660",DivK1c_006472,DivK1c00
6472,DivK1c-006472,"DivK1c 006472",SPECTRUM1500984,SPBio_001336,SPBio001336,SPBio-001336,"SPBio 001336",KBio1_001416,KBio1001416,KBio1-001416,"KBio1 001416",KBio2_001660,KBio2001660,KBio2-001660,"KBio
2 001660",KBio2_004228,KBio2004228,KBio2-004228,"KBio2 004228",KBio2_006796,KBio2006796,KBio2-006796,"KBio2 006796",KBio3_,KBio3,KBio3-,T2750,1500984,"Ginkgolide C","GINKGOLIDE A"}

> <pdid>
PD008871

> <targets>
{AMPK,Endogenous Metabolite,MMP,Sirtuin}

> <classes>
{antibacterial,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease,PI3K/Akt/mTOR}

> <pubchem_cids>
{6708664}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 28  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 S   0  0
    2.6000   -1.5000    0.0000 O   0  5
    3.8993    0.7496    0.0000 O   0  0
    3.8989   -0.7502    0.0000 O   0  0
   15.4771   -2.2291    0.0000 C   0  0
   14.1962   -3.0096    0.0000 N   0  3
   14.1609   -4.5092    0.0000 C   0  0
   14.1962   -1.5096    0.0000 C   0  0
   12.8971   -0.7596    0.0000 C   0  0
   11.5981   -1.5096    0.0000 C   0  0
   11.5981   -3.0096    0.0000 C   0  0
   12.8971   -3.7596    0.0000 C   0  0
   10.2968   -0.7618    0.0000 C   0  0
    8.9981   -1.5141    0.0000 C   0  0
    7.6964   -0.7687    0.0000 C   0  0
    6.4000   -1.5232    0.0000 C   0  0
    6.4052   -3.0232    0.0000 C   0  0
    7.7068   -3.7687    0.0000 C   0  0
    9.0032   -3.0142    0.0000 C   0  0
   10.2942    0.7389    0.0000 C   0  0
    8.9948    1.4885    0.0000 C   0  0
    8.9943    2.9885    0.0000 C   0  0
   10.2930    3.7390    0.0000 C   0  0
   11.5923    2.9895    0.0000 C   0  0
   11.5929    1.4895    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  2  0
  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  8  1  0
 12 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
 15 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  CHG  2   4  -1   8   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14892

> <plate>
PLATE 007

> <well>
H6

> <supplier_cmpd_name>
Diphemanil mesylate

> <ctcr_id>
675

> <supplier_cmpd_id>
.

> <smiles>
CO[S]([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(c2ccccc2)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DIPHEMANIL METHYLSULFATE",62-97-5,62975,"Diphemanil metilsulfate",Prantal,"Diphenmanil methylsulfate","Diphemanil mesylate",Diphenmethanil,Demotil,Nivelon,Nivelona,Talpran,Variton,"Diphenmanil (meth
ylsulfate)","Diphemanil methosulfat",T0594,S4034,Prestw-79,"Diphemanil Methylsulfate","Diphemanil methylsulfate"}

> <pdid>

> <targets>
{AChR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{6126}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14893

> <plate>
PLATE 007

> <well>
H7

> <supplier_cmpd_name>
Benserazide hydrochloride

> <ctcr_id>
5953

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 26  0  0  0  0            999 V2000
   -5.0019    0.8454    0.0000 C   0  0
   -3.5348    0.5331    0.0000 N   0  0
   -2.5311    1.6478    0.0000 C   0  0
   -3.0705   -0.8941    0.0000 C   0  0
   -1.6026   -1.2066    0.0000 C   0  0
   -1.1384   -2.6339    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
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    0.7935   -4.3741    0.0000 C   0  0
   -0.1925   -5.5045    0.0000 C   0  0
    0.2934   -6.9236    0.0000 C   0  0
    1.7654   -7.2123    0.0000 C   0  0
    2.2513   -8.6314    0.0000 F   0  0
    2.7514   -6.0819    0.0000 C   0  0
    2.2654   -4.6628    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 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
 12 16  1  0
 16 17  3  0
  7 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_L2600_Neuronal signaling compound library

> <id>
14894

> <plate>
PLATE 007

> <well>
H8

> <supplier_cmpd_name>
Citalopram HBr

> <ctcr_id>
6039

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3

> <pd_targets>
{SLC6A2,SLC6A4,NET,ADRA1A,ADRA1B,KCNH2,SLC6A3,NPC1,HTR1A,ALDH1A1,MAPK1,BLM,PMP22,NPSR1,SLC22A1,HRH1,HTR2C,HTR2B,SIGMAR1,ADRA1D,CACNA1C,LMNA,RORC,ALOX15,CHRM1,CYP3A4,CYP2C9,CYP2D6,CYP2C19,NFKB1,HTR2A,A
DRA2A,ADRA2B,ADRA2C,DRD2}

> <pathway_gtopdb>
{Transporter,"Membrane receptor","Ion channel",Enzyme,"Unclassified protein","Electrochemical transporter","Family A G protein-coupled receptor","Voltage-gated ion channel",Oxidoreductase,Kinase,"SLC 
superfamily of solute carriers","Small molecule receptor (family A GPCR)","Potassium channels","Protein Kinase","Peptide receptor (family A GPCR)","Voltage-gated calcium channel","SLC06 neurotransmitt
er transporter family","Monoamine receptor","Voltage-gated potassium channel","CMGC protein kinase group","Short peptide receptor (family A GPCR)","SLC22 family of organic cation and anion transporter
s","Adrenergic receptor","Serotonin receptor","CMGC protein kinase MAPK family","Neuropeptide receptor","Histamine receptor","CMGC protein kinase ERK1","Other nuclear protein","Transcription factor","
Other cytosolic protein","Nuclear receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome
 P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19","Dopamine receptor"}

> <pathway_chembl>
{Transporters,Receptors,"Ion channels",Enzymes,"Other protein targets","SLC superfamily of solute carriers","G protein-coupled receptors","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Sigma rec
eptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Potassium channels","SLC65 NPC-type cholesterol transporters","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK fa
milies","Neuropeptide S receptor","SLC22 family of organic cation and anion transporters","Histamine receptors","Voltage-gated calcium channels","Monoamine transporter subfamily","Voltage-gated potass
ium channels","Mitogen-activated protein kinases (MAP kinases)","Organic cation transporters (OCT)","ERK subfamily","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","1F. Retinoic ac
id-related orphans",Lipoxygenases,"Acetylcholine receptors (muscarinic)","CYP3 family","CYP2 family: drug metabolising subset","Dopamine receptors"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Muscle contraction",Disease,"Transport of small molecules",Metabolism,"Immune System","DNA Repair","Developmental Biology","Transmission across Chemical Synap
ses","Signaling by GPCR","Cardiac conduction","Disorders of transmembrane transporters","Plasma lipoprotein assembly",remodeling,"and clearance","Biological oxidations","Innate Immune System","DNA Dou
ble-Strand Break Repair","Nervous system development","Infectious disease","SLC-mediated transmembrane transport","Neurotransmitter clearance","GPCR ligand binding","Phase 3 - rapid repolarisation","S
LC transporter disorders","Plasma lipoprotein clearance","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schw
ann cell myelination","Leishmania infection","Transport of bile salts and organic acids","metal ions and amine compounds","SARS-CoV Infections","Axon guidance","Serotonin clearance from the synaptic c
left","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","LDL clearance","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","HDR through Ho
mologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Organic cation/anion/zwitterion transport","Potential therapeutics for SARS","Defective SLC6A2
 causes orthostatic intolerance (OI)","NCAM signaling for neurite out-growth","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)"
,"Anti-inflammatory response favouring Leishmania parasite infection","Organic cation transport","NCAM1 interactions",Adrenoceptors,"Serotonin receptors","MAP kinase activation","Homologous DNA Pairin
g and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairi
ng and strand exchange","ERK/MAPK targets","ERKs are inactivated","Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Cytokine Signaling in
 Immune system","M Phase","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Transcriptional regu
lation by RUNX3","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Interleukin-1 family signaling","Mitotic Anaphase","RUNX3 Regulat
es Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins",Xenobiotics,"Interleukin-1 signaling","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived
 protectins and resolvins","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Dopamine receptors","Initiation of 
Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{citalopram,59729-33-8,59729338,Nitalapram,Celexa,Cipram,Bonitrile,(3H)Citalopram,"Lu 10-171","Lu 10171",Lu-10-171,Lu10171,CHEMBL549,CHEBI:77397,1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthal
ancarbonitrile,1(3(Dimethylamino)propyl)1(pfluorophenyl)5phthalancarbonitrile,"Nitalapram HBr",(3H)-Citalopram,"Citalopramum (INN-Latin)","Citalopramum (INNLatin)",T1483,SAM002589960,1504172,"Citalopr
am HBr",CPD000465669,CITALOPRAM}

> <pdid>
PD000475

> <targets>
{}

> <classes>
{antidepressant,"5HT reuptake inhibitor"}

> <pubchem_cids>
{2771}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 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
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8933    5.2571    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
    7.7911    6.0075    0.0000 C   0  0
    9.1416    5.3847    0.0000 N   0  0
   10.1469    6.4980    0.0000 O   0  0
    9.3989    7.7972    0.0000 C   0  0
    7.9312    7.4874    0.0000 C   0  0
    6.9291    8.6036    0.0000 C   0  0
    7.3946   10.0295    0.0000 C   0  0
    8.8623   10.3393    0.0000 C   0  0
    9.3278   11.7652    0.0000 F   0  0
    9.8644    9.2232    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
   -2.5981    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
   -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
  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
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 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
 28 30  1  0
 30 24  1  0
 30 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14895

> <plate>
PLATE 007

> <well>
H9

> <supplier_cmpd_name>
Paliperidone

> <ctcr_id>
11177

> <supplier_cmpd_id>
.

> <smiles>
Cc1c(CCN2CCC(CC2)c2noc3c2ccc(F)c3)c(=O)n2CCCC(O)c2n1

> <pd_targets>
{DRD2,HTR2A,KCNH2,SCN5A,KCND3,HRH1,ADRA1A,ADRA1B,DRD4,HTR1D,DRD3,HTR2C,ADRA2A,ADRA2B,ADRA2C,HTR1A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated sodium channel","Mono
amine receptor","Voltage-gated potassium channel","Dopamine receptor","Serotonin receptor","Histamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Dopamine receptors","5-Hydroxytryptamine receptors","Potassium channels","Voltage-gated sodium channels","Histamin
e receptors",Adrenoceptors,"Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Developmental Biology",Disease,"Signaling by GPCR","Cardiac conduction","Nervous system development","Infectious disease","GPCR ligand binding","Phase 3 - 
rapid repolarisation","Axon guidance","Phase 1 - inactivation of fast Na+ channels","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Leishmania parasite growth and s
urvival","Amine ligand-binding receptors","Interaction between L1 and Ankyrins","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","Serotonin receptors","Histami
ne receptors",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{DRD2,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{Paliperidone,144598-75-4,144598754,9-Hydroxyrisperidone,9Hydroxyrisperidone,Invega,C23H27FN4O3,RO76477,PALLIPERIDONE,R-76477,R76477,CHEMBL1621,RO-76477,CHEBI:83804,"144598-75-4 (free base)","14459875
4 (free base)",MFCD00871802,"9-hydroxy risperidone","9hydroxy risperidone","R 76477","HSDB 8148",UNII-838F01T721,UNII838F01T721,Paliperidone/I,T0076}

> <pdid>
PD009928

> <targets>
{5-HT,¦Â-adrenergic receptor,Dopamine,H1 receptor,5-HT Receptor,Adrenergic Receptor,Dopamine Receptor}

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

> <pubchem_cids>
{115237}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 32  0  0  0  0            999 V2000
    7.7858   -7.5171    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 S   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 C   0  0
    9.2155  -14.2535    0.0000 O   0  0
   10.6827  -14.5653    0.0000 C   0  0
   11.4327  -13.2663    0.0000 C   0  0
   10.4290  -12.1516    0.0000 C   0  0
    5.1873   -7.5117    0.0000 N   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   -3.0076    0.0000 C   0  0
    5.1958   -1.5068    0.0000 O   0  0
    6.4962   -0.7574    0.0000 C   0  0
    6.5004    0.7426    0.0000 C   0  0
    7.8016    1.4889    0.0000 C   0  0
    7.8090    2.9897    0.0000 C   0  0
    9.1119    3.7346    0.0000 N   0  0
    9.1215    5.2346    0.0000 C   0  0
   10.4252    5.9764    0.0000 C   0  0
   11.7195    5.2182    0.0000 C   0  0
   11.7100    3.7182    0.0000 C   0  0
   10.4063    2.9764    0.0000 C   0  0
    9.0985    0.7352    0.0000 C   0  0
    9.0942   -0.7648    0.0000 C   0  0
    7.7931   -1.5111    0.0000 N   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  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2 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
 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 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 30 18  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14896

> <plate>
PLATE 007

> <well>
H10

> <supplier_cmpd_name>
Lafutidine

> <ctcr_id>
7164

> <supplier_cmpd_id>
.

> <smiles>
O=C(C[S](=O)Cc1occc1)NC\C=C/COc2cc(CN3CCCCC3)ccn2

> <pd_targets>
{HRH2}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Histamine 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>
{HRH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{lafutidine,118288-08-7,118288087,"118288 08 7",FRG-8813,FRG8813,"FRG 8813","Lafutidine (INN)","Lafutidine free base",206449-93-6,206449936,"206449 93 6","118288-08-7 (free base)","118288087 (free bas
e)","118288 08 7 (free base)",DSSTox_CID_26434,DSSToxCID26434,DSSTox-CID-26434,"DSSTox CID 26434",DSS,S2065,S2076,Lafutidine,Lisinopril}

> <pdid>
PD010868

> <targets>
{"Histamine Receptor",RAAS}

> <classes>
{"Endocrinology & Hormones","Neuronal Signaling"}

> <pubchem_cids>
{5282136}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 20  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 N   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 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
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    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   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    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
 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 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14897

> <plate>
PLATE 007

> <well>
H11

> <supplier_cmpd_name>
Nepafenac

> <ctcr_id>
732

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)Cc1cccc(c1N)C(=O)c2ccccc2

> <pd_targets>
{PTGS1,PTGS2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Synthesis of Pr
ostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Nepafenac,78281-72-8,78281728,Nevanac,2-Amino-3-benzoylbenzeneacetamide,2Amino3benzoylbenzeneacetamide,2-(2-Amino-3-benzoylphenyl)acetamide,2(2Amino3benzoylphenyl)acetamide,Ilevro,"AL 6515","AHR 9434
",AHR-9434,AHR9434,AL-6515,AL6515,"Benzeneacetamide, 2-amino-3-benzoyl-","Benzeneacetamide, 2amino3benzoyl",UNII-0J9L7J6V8C,UNII0J9L7J6V8C,CHEBI:75922,0J9L7J6V8C,MFCD08067732,T1280,S1255}

> <pdid>
PD000501

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{151075}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
   -6.5517    0.8722    0.0000 N   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 N   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
   -0.0060    5.9996    0.0000 O   0  0
   -1.3042    3.7491    0.0000 C   0  0
    6.3987    3.7498    0.0000 C   0  0
    6.3987    2.2498    0.0000 S   0  0
    6.3987    0.7498    0.0000 O   0  0
    5.0994    1.5002    0.0000 O   0  0
    7.6980    1.5002    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  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14898

> <plate>
PLATE 008

> <well>
A2

> <supplier_cmpd_name>
Phentolamine mesilate

> <ctcr_id>
6302

> <supplier_cmpd_id>
.

> <smiles>
Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3.C[S](O)(=O)=O

> <pd_targets>
{BLM,AMPC,FFP,ADRA1A,ADRA1B,ADRA1D,MAPT,ALD,KDM4E,NS1,CYP2D6,TSHR,NFKB1,PMP22,CHRM1,CYP3A4,ADRA2A,ADRA2B,ADRA2C,CYP2C19,HRH1,HTR2A,NISCH,ESR2,HTR7,LMNA,SIGMAR1,DRD2,HTR1B,HTR3A,HTR1A,HTR2C,SCN1A,SCN2A
,SCN3A,SLC22A1,HTR1E,HTR2B,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein","Epigenetic regulator","Unclassified protein","Transcription factor","Other nuclear protein","Ion channel",Transporter,Hydrolase,Transferase,"Fami
ly A G protein-coupled receptor",Eraser,"Cytochrome P450","Nuclear receptor","Ligand-gated ion channel","Voltage-gated ion channel","Electrochemical transporter","Small molecule receptor (family A GPC
R)","Lysine demethylase","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","5HT3 receptor","Voltage-gated sodium channel",
"SLC superfamily of solute carriers","Potassium channels","Monoamine receptor","Jumonji domain-containing","Cytochrome P450 family 2D","Glycohormone receptor","Cytochrome P450 family 3A","Cytochrome P
450 family 2C","Nuclear hormone receptor subfamily 3 group A","SLC22 family of organic cation and anion transporters","Voltage-gated potassium channel","Adrenergic receptor","Cytochrome P450 2D6","Ace
tylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2C19","Histamine receptor","Serotonin receptor","Nuclear hormone receptor subfamily 3 group A member 2","Dopamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Ion channels",Transporters,"Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Sigma receptors","Liga
nd-gated ion channels","SLC superfamily of solute carriers","Voltage-gated ion channels","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","Acet
ylcholine receptors (muscarinic)","CYP3 family",Adrenoceptors,"Histamine receptors","5-Hydroxytryptamine receptors","Steroid hormone receptors","Dopamine receptors","5-HT<sub>3</sub> receptors","SLC22
 family of organic cation and anion transporters","Potassium channels","3A. Estrogen receptors","Organic cation transporters (OCT)","Voltage-gated potassium channels"}

> <pathway_reactome>
{"DNA Repair","Neuronal System",Metabolism,Disease,"Immune System","Developmental Biology","Signal Transduction","Cell Cycle","Transport of small molecules","Muscle contraction","DNA Double-Strand Bre
ak Repair","Transmission across Chemical Synapses","Biological oxidations","Infectious disease","Cytokine Signaling in Immune system","Nervous system development","Signaling by GPCR","Metabolism of li
pids","Intracellular signaling by second messengers",Mitotic,"SLC-mediated transmembrane transport","Cardiac conduction","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal 
transmission","Phase I - Functionalization of compounds","Leishmania infection","Signaling by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Bios
ynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","M Phase","SARS-CoV Infections","Transport of bile salts and organic acids","metal ions and amine compounds","Phas
e 3 - rapid repolarisation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Activation of NMDA receptors and postsynaptic events","Cytochrome P450 - arranged by substrat
e type","Leishmania parasite growth and survival","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Negative regulation of the PI3K/AKT networ
k","Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","Organic cation/anion/zwitterion transport","HDR through Homologous Recombination (HRR)","Post NMDA receptor activation events",Xe
nobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Interleukin-1 signaling","Amine ligand-binding receptors","Biosynthesis of maresins",PI5P,"PP2A and IER3 Regulate PI3K/A
KT Signaling","Mitotic Anaphase","Organic cation transport","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","ADORA2B mediated anti-inflammator
y cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Histamine receptors","Serotonin receptors",
"Nuclear Envelope (NE) Reassembly","Dopamine receptors","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Phentolamine mesylate",65-28-1,65281,"65 28 1","phentolamine mesilate","Phentolamine methanesulfonate","Phentolamine (mesylate)","Regitine mesylate",OraVerse,"Phentolamine mesylate (USP)",UNII-Y7543
E5K9T,UNIIY7543E5K9T,"UNII Y7543E5K9T","Phentolamine methanesulfonate salt",MLS000069487,Y7543E5,T1275,S2038,"Phentolamine mesilate","Phentolamine Mesylate"}

> <pdid>
PD009843

> <targets>
{"adrenergic receptor","Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{91430,517293}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 22  0  0  0  0            999 V2000
   15.4003    0.3761    0.0000 H   0  3
   12.9003    0.3761    0.0000 Cl  0  5
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.5010   -3.7399    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 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
   -1.2990    0.7500    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
    0.0000    3.0008    0.0000 S   0  0
   -1.2993    3.7504    0.0000 C   0  0
    1.2985    3.7517    0.0000 O   0  0
   -0.0007    4.5008    0.0000 O   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  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  1  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14899

> <plate>
PLATE 008

> <well>
A3

> <supplier_cmpd_name>
Tiapride hydrochloride

> <ctcr_id>
921

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CCN(CC)CCNC(=O)c1cc(ccc1OC)[S](C)(=O)=O

> <pd_targets>
{BLM,NFO,RORC,LMNA,CHRM1,CYP2D6,DRD2,STAT6,TSHR,DRD3,ADRA2A,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR3A,HTR3B,HTR3C,HTR3D,HTR3E,HTR4,HTR6,HTR7,ADRA1A,ADRA1B,ADRA1D,ADRA2B,ADRA2C}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Membrane receptor",Hydrolase,"Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","
Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Cytochrome P450 family 2D","
Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Cytochrome P450 2D6","Dopamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Transcription factors","1F. Retinoic acid-related orphans","Acetylcholine recept
ors (muscarinic)","CYP2 family: drug metabolising subset","Dopamine receptors","STAT transcription factors","Glycoprotein hormone receptors",Adrenoceptors}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Cell Cycle","Signal Transduction",Metabolism,"Immune System",Disease,"DNA Double-Strand Break Repair","RNA Polymerase II Transcription",Mitotic,"Signal
ing by GPCR","Biological oxidations","Innate Immune System","Infectious disease","Homology Directed Repair","Generic Transcription Pathway","M Phase","GPCR ligand binding","Phase I - Functionalization
 of compounds","Cytosolic sensors of pathogen-associated DNA","Leishmania infection","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3"
,"Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","STING mediated induction of host immune responses","Leishmania parasite growth 
and survival","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Amine ligand-binding receptors",Xenobiotics,"STAT6-mediated inductio
n of chemokines","Anti-inflammatory response favouring Leishmania parasite infection","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptor
s","CYP2E1 reactions","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nucl
ear Envelope (NE) Reformation"}

> <broad_targets>
{DRD2,DRD3}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"Tiapride hydrochloride",51012-33-0,51012330,"Tiapride (hydrochloride)","Tiapride HCl",Tiapridal,MLS000069678,UNII-25N106WEDO,UNII25N106WEDO,MFCD00133861,SMR000058514,"51012-33-0 (HCl)","51012330 (HC
l)",DSSTox_CID_25210,DSSToxCID25210,DSSTox-CID-25210,"DSSTox CID 25210",DSSTox_RID_80753,DSSToxRID80753,DSSTox-RID-80753,"DSSTox RID 80753",DSSTox_GSID_45210,DSSToxGSID45210,DSSTox-GSID-45210,"DSSTox 
GSID 45210",N-(2-(Diethylam,N(2(Diethylam,T1292,1503086,Prestw-216,"TIAPRIDE HYDROCHLORIDE"}

> <pdid>
PD013238

> <targets>
{}

> <classes>
{neuroleptic}

> <pubchem_cids>
{5702214,39855,657300}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 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 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 N   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
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.4469   -5.2297    0.0000 N   0  0
    2.9152   -5.5365    0.0000 C   0  0
    3.6607   -4.2349    0.0000 C   0  0
    2.6532   -3.1236    0.0000 N   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  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14900

> <plate>
PLATE 008

> <well>
A4

> <supplier_cmpd_name>
Moxonidine

> <ctcr_id>
3011

> <supplier_cmpd_id>
.

> <smiles>
COc1nc(C)nc(Cl)c1NC2=NCCN2

> <pd_targets>
{PMP22,TDP1,ALOX15,ADRA2C,LMNA,ADRA2B,ADRA2A,NISCH,CHRM1,HTR1A}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor","Small molecule receptor (family A G
PCR)","Monoamine receptor","Adrenergic receptor","Acetylcholine receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors",Lipoxygenases,Adrenoceptors,"Acetylcholine receptors (muscarinic)","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Developmental Biology","DNA Repair",Metabolism,"Signal Transduction","Cell Cycle","Nervous system development","DNA Double-Strand Break Repair","Metabolism of lipids","Signaling by GPCR",Mitotic,"EG
R2 and SOX10-mediated initiation of Schwann cell myelination","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","M Phase","Biosynthes
is of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Mitotic Anaphase","Biosynthesis of DPAn-
3-derived protectins and resolvins",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Serotonin receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"imidazoline receptor agonist"}

> <synonyms>
{MOXONIDINE,75438-57-2,75438572,Norcynt,Nucynt,Cynt,Physiotens,"BE 5895",BDF5895,UNII-CC6X0L40GW,UNIICC6X0L40GW,"BDF 5895",Lomox,"LY 326869",4-chloro-N-imidazolidin-2-ylidene-6-methoxy-2-methylpyrimid
in-5-amine,4chloroNimidazolidin2ylidene6methoxy2methylpyrimidin5amine,CC6X0L40GW,CHEMBL19236,CHEBI:7009,BDF5896,4-Chloro-5-(2-im,4Chloro5(2im,Prestw-1016,Moxonidine}

> <pdid>
PD008988

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4810}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 28  0  0  0  0            999 V2000
   15.1894   -0.0057    0.0000 H   0  3
   12.6894   -0.0057    0.0000 H   0  3
   10.1894   -0.0057    0.0000 Cl  0  5
    7.6894   -0.0057    0.0000 Cl  0  5
    5.1873   -7.5109    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 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 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
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8989   -0.7540    0.0000 C   0  0
   -5.1982   -1.5035    0.0000 C   0  0
   -6.4970   -0.7530    0.0000 C   0  0
   -6.4964    0.7470    0.0000 C   0  0
   -5.1971    1.4965    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -2.6152    7.4995    0.0000 Cl  0  0
   -3.9073    5.2455    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  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 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
 17 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  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14901

> <plate>
PLATE 008

> <well>
A5

> <supplier_cmpd_name>
Hydroxyzine dihydrochloride

> <ctcr_id>
4800

> <supplier_cmpd_id>
.

> <smiles>
[H+].[H+].[Cl-].[Cl-].OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3

> <pd_targets>
{KMT2A,MEN1,NS1,CYP3A4,ENV,ALD,ALOX15,HIF1A,FFP,HSD17B10,MAPT,TGR,AMPC,HRH1,DRD2,ADRA1A,ADRA1B,ADRA1D,ABCB11,HTR2A,SLCO1B1,SLCO1B3,KCNH2,CYP2D6}

> <pathway_gtopdb>
{"Epigenetic regulator","Unclassified protein",Enzyme,"Surface antigen","Transcription factor","Other cytosolic protein","Membrane receptor",Transporter,"Ion channel",Reader,"Cytochrome P450",Oxidored
uctase,Protease,Transferase,Hydrolase,"Family A G protein-coupled receptor","Primary active transporter","Electrochemical transporter","Voltage-gated ion channel",Bromodomain,"Cytochrome P450 family 3
","Cysteine protease","Small molecule receptor (family A GPCR)","ATP-binding cassette","SLC superfamily of solute carriers","Potassium channels","Cytochrome P450 family 2","Cytochrome P450 family 3A",
"Cysteine protease CA clan","Monoamine receptor","ABCB subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Voltage-gated potassium channel","Cytochrome P450 family 2D","Cytochro
me P450 3A4","Cysteine protease C1A family","Histamine receptor","Dopamine receptor","Adrenergic receptor","Serotonin receptor","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Vol
tage-gated ion channels","CYP3 family",Lipoxygenases,"Histamine receptors","Dopamine receptors","ABCB subfamily","5-Hydroxytryptamine receptors","SLCO family of organic anion transporting polypeptides
","Potassium channels","CYP2 family: drug metabolising subset","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Neuronal System","Signal Transduction","Muscle contraction","Metabolism of lipids","Cellular responses to stress","Metabolism of amino acids and d
erivatives","Transmission across Chemical Synapses","Signaling by GPCR","Cardiac conduction","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Cellular response to h
ypoxia","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Metabolism of steroids","Phase 3 - rapid repolarisation","Phase 
I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Activation of NMDA
 receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins","Biosynthesis 
of DPAn-3 SPMs","Post NMDA receptor activation events","Amine ligand-binding receptors","Synthesis of bile acids and bile salts","Recycling of bile acids and salts",Xenobiotics,"Biosynthesis of maresi
n-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs","Histamine receptors","Dopamine receptors","Synthesis of bile acids and bile salts via 
7alpha-hydroxycholesterol","Serotonin receptors","CYP2E1 reactions"}

> <broad_targets>
{HRH1}

> <broad_moa>
{antihistamine}

> <synonyms>
{"Hydroxyzine dihydrochloride",2192-20-3,2192203,"Hydroxyzine hydrochloride","Hydroxyzine 2HCl",Orgatrax,"Hydroxyzine Hcl","Hydroxyzine (dihydrochloride)",MFCD00058200,UNII-5AQ4KXB9U4,UNII5AQ4KXB9U4,U
NII-GF8H55RPZ9,UNIIGF8H55RPZ9,5AQ4KXB9U4,GF8H55RPZ9,"2192-20-3 (2HCl)","2192203 (2HCl)",Arca,T2200,S4026,S4027,Prestw-133,"Flavoxate HCl"}

> <pdid>
PD009966

> <targets>
{AChR,"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{91513,24883432}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14902

> <plate>
PLATE 008

> <well>
A6

> <supplier_cmpd_name>
Bilobalide

> <ctcr_id>
7825

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 35 38  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
   -2.6003    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
   -7.8003    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 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6982    3.7390    0.0000 C   0  0
  -12.9973    4.4890    0.0000 O   0  0
  -12.9977    2.9881    0.0000 C   0  0
  -12.9972    1.4881    0.0000 C   0  0
  -14.2960    0.7377    0.0000 C   0  0
  -15.5953    1.4872    0.0000 C   0  0
  -15.5958    2.9872    0.0000 C   0  0
  -14.2970    3.7377    0.0000 C   0  0
  -11.6978    5.2398    0.0000 C   0  0
  -10.3985    5.9894    0.0000 C   0  0
  -10.3981    7.4894    0.0000 C   0  0
  -11.6969    8.2398    0.0000 C   0  0
  -12.9961    7.4902    0.0000 C   0  0
  -12.9966    5.9902    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  1  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
 20 21  1  0
 21 16  1  0
 19 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
 22 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_L2600_Neuronal signaling compound library

> <id>
14903

> <plate>
PLATE 008

> <well>
A7

> <supplier_cmpd_name>
Terfenadine

> <ctcr_id>
6764

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{HRH1,KCNH1,KCNH2}

> <broad_moa>
{"histamine receptor antagonist"}

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

> <pdid>
PD000887

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

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

> <pubchem_cids>
{5405}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
    5.6396    6.0909    0.0000 C   0  0
    4.2776    5.4624    0.0000 C   0  0
    4.1398    3.9679    0.0000 O   0  0
    2.7771    3.3391    0.0000 C   0  0
    1.5521    4.2048    0.0000 O   0  0
    2.6395    1.8472    0.0000 C   0  0
    3.7691    0.8603    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   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 N   0  0
   -2.5242    2.0130    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 F   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  1  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  1  0
 10  6  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 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  9  1  0
 22 16  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14904

> <plate>
PLATE 008

> <well>
A8

> <supplier_cmpd_name>
Flumazenil

> <ctcr_id>
1295

> <supplier_cmpd_id>
.

> <smiles>
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP2C19,GABBR1,ALDH1A1,KMT2A,MEN1,NFO,TSHR,CHRM1,CYP1A2,FFP,RORC}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Ligand-gated ion channel","Cytochrome P450","Family C G protein-coupled receptor",Oxidoreductase,Reader,Hydrola
se,"Family A G protein-coupled receptor",Transferase,"Nuclear receptor","GABA-A receptor","Cytochrome P450 family 2","Small molecule receptor (family C GPCR)",Bromodomain,"Peptide receptor (family A G
PCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","Neurotransmitter receptor (family C GPCR)","Glycohormone 
receptor","Monoamine receptor","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 2C19","GABA-B receptor","Acetylcholine receptor","Cytochrome P450 1A1","Nucle
ar hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","GABA<sub>A</sub> receptors","CYP2 family: drug metabolising s
ubset","GABA<sub>B</sub> receptors","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP1 family","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Signal Transduction","Gene expression (Transcription)","Transmission across Chemical Synapses","Biological oxidations","Infectious disease","Signaling by GPCR","
RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Leishmania infection","GPCR ligand binding","Generic Tran
scription Pathway","GABA receptor activation","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Trans
criptional regulation by RUNX3",Xenobiotics,"GABA B receptor activation","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","RUNX3 Regulates Immune R
esponse and Cell Migration","CYP2E1 reactions","Activation of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <broad_moa>
{"benzodiazepine receptor antagonist"}

> <synonyms>
{flumazenil,78755-81-4,78755814,Anexate,Flumazepil,Romazicon,Lanexat,Mazicon,"Ro 15-1788","Ro 151788",fumazenil,"Flumazenilum (Latin)","Flumazenilo (Spanish)",Flumazenilo,Flumazenilum,(11C)flumazenil,
"Flumazenil (Ro 15-1788)","Flumazenil (Ro 151788)",Ro-15-1788,Ro151788,UNII-40P7XK9392,UNII40P7XK9392,CH,T1240,S1332,SAM001246763,1505701,Flumazenil,CPD000058450,FUMAZENIL}

> <pdid>
PD000330

> <targets>
{"GABA Receptor"}

> <classes>
{"benzodiazepine antagonist","Neuronal Signaling"}

> <pubchem_cids>
{3373}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 38 39  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
    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
   -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
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 N   0  0
    0.7500   -1.5574    0.0000 C   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
   11.3852    1.8319    0.0000 O   0  0
   11.3852    0.3319    0.0000 C   0  0
   10.0859   -0.4177    0.0000 O   0  0
   12.6852   -0.4181    0.0000 C   0  0
   13.9852    0.3319    0.0000 C   0  0
   15.2851   -0.4181    0.0000 C   0  0
   16.5844    0.3315    0.0000 O   0  0
   15.2851   -1.9181    0.0000 O   0  0
   20.3851    1.8319    0.0000 O   0  0
   20.3851    0.3319    0.0000 C   0  0
   19.0859   -0.4177    0.0000 O   0  0
   21.6851   -0.4181    0.0000 C   0  0
   22.9851    0.3319    0.0000 C   0  0
   24.2851   -0.4181    0.0000 C   0  0
   25.5844    0.3315    0.0000 O   0  0
   24.2851   -1.9181    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  6  1  0
 20 15  1  0
  5 21  1  0
 21 22  1  0
 22  2  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  0
 28 30  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  2  0
 36 38  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14905

> <plate>
PLATE 008

> <well>
A9

> <supplier_cmpd_name>
Azatadine Maleate

> <ctcr_id>
6978

> <supplier_cmpd_id>
.

> <smiles>
CN1CCC(=C2c3ccccc3CCc4cccnc24)CC1.OC(=O)C=CC(=O)O.OC(=O)C=CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1445763-73-4,1445763734,HMS3604D19,HMS3652A11,AK546698,SW219888-1,SW2198881,Z1625061700,T0236,S3186,"Azatadine Maleate","Azatadine dimaleate"}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{66273}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 34  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 N   0  0
   -3.1884    2.6408    0.0000 C   0  0
   -2.2738    3.8234    0.0000 C   0  0
   -2.8433    5.2111    0.0000 C   0  0
   -4.3298    5.4117    0.0000 N   0  0
   -4.9025    6.7990    0.0000 C   0  0
   -6.3901    6.9976    0.0000 C   0  0
   -6.9628    8.3849    0.0000 C   0  0
   -8.4505    8.5835    0.0000 N   0  0
   -9.4613    7.4925    0.0000 C   0  0
   -9.1791    6.0193    0.0000 O   0  0
  -10.8152    8.1382    0.0000 N   0  0
  -10.6194    9.6245    0.0000 C   0  0
  -11.5936   10.7650    0.0000 C   0  0
  -11.0930   12.1790    0.0000 C   0  0
   -9.6182   12.4525    0.0000 C   0  0
   -8.6439   11.3120    0.0000 C   0  0
   -9.1445    9.8980    0.0000 C   0  0
   -5.2468    4.2247    0.0000 C   0  0
   -4.6773    2.8370    0.0000 C   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  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  0
 15 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 14  1  0
 23 18  1  0
 10 24  1  0
 24 25  1  0
 25  7  1  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  5  1  0
 29 30  2  0
 30  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14906

> <plate>
PLATE 008

> <well>
A10

> <supplier_cmpd_name>
Domperidone

> <ctcr_id>
5595

> <supplier_cmpd_id>
.

> <smiles>
Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1

> <pd_targets>
{DRD2,MAPK1,CYP3A4,CYP1A2,KCNH2,HIF1A,CHRM1,DRD3,CYP2D6,ADRA1A,GLA,ADRA1B,KMT2A,MEN1,AOX1,RXRA,LMNA,NFKB1,GMNN,PMP22,HTR2A,SLC47A2,MTOR,ADRA1D,ADRA2A,OPRK1,HTR2B,SLC22A2,ADRA2C,SLC6A4,SLC47A1,HRH1,OPR
M1,ADRA2B,SLC6A2,HTR2C}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Transcription factor","Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Unclassified protein",Transporter,"Family A G protein-coupled
 receptor",Kinase,"Cytochrome P450","Voltage-gated ion channel",Hydrolase,Reader,Oxidoreductase,"Nuclear receptor","Electrochemical transporter","Small molecule receptor (family A GPCR)","Protein Kina
se","Cytochrome P450 family 3","Cytochrome P450 family 1","Potassium channels","Cytochrome P450 family 2",Bromodomain,"Nuclear hormone receptor subfamily 2","SLC superfamily of solute carriers","Pepti
de receptor (family A GPCR)","Monoamine receptor","CMGC protein kinase group","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Voltage-gated potassium channel","Cytochrome P450 family 2D","Nuc
lear hormone receptor subfamily 2 group B","SLC47 family of multidrug and toxin extrusion transporters","Atypical protein kinase group","Short peptide receptor (family A GPCR)","SLC22 family of organi
c cation and anion transporters","SLC06 neurotransmitter transporter family","Dopamine receptor","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 1A1","Acetylcholine receptor",
"Cytochrome P450 2D6","Adrenergic receptor","Nuclear hormone receptor subfamily 2 group B member 1","Serotonin receptor","Atypical protein kinase PIKK family","Opioid receptor","Histamine receptor","C
MGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Voltage-gated ion channels","Nuclear hormone receptors","SLC superfamily of solut
e carriers","Dopamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","CYP1 family","Potassium channels","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising
 subset",Adrenoceptors,"2B. Retinoid X receptors","5-Hydroxytryptamine receptors","SLC47 family of multidrug and toxin extrusion transporters",Atypical,"Opioid receptors","SLC22 family of organic cati
on and anion transporters","SLC6 neurotransmitter transporter family","Histamine receptors","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Phosphatidyl inositol 
3' kinase-related kinases (PIKK) family","Organic cation transporters (OCT)","Monoamine transporter subfamily","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Muscle contraction","Cellular responses to external stimuli","Cell Cycle","Developmental Biology","Transport of small molecules","Gene expres
sion (Transcription)","Neuronal System","Signaling by GPCR","Innate Immune System","Metabolism of lipids","Biological oxidations","Infectious disease","Cardiac conduction","Cellular responses to stres
s","Metabolism of vitamins and cofactors",Mitotic,"Cytokine Signaling in Immune system","Nervous system development","SLC-mediated transmembrane transport","RNA Polymerase II Transcription","Transmiss
ion across Chemical Synapses","Disorders of transmembrane transporters","GPCR ligand binding","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Funct
ionalization of compounds","Leishmania infection","Phase 3 - rapid repolarisation","Cellular response to hypoxia","Sphingolipid metabolism","Metabolism of water-soluble vitamins and cofactors","Metabo
lism of steroids","M Phase","Signaling by Interleukins","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transport of bile salts and organic aci
ds","metal ions and amine compounds","Generic Transcription Pathway","Neurotransmitter clearance","GPCR downstream signalling","SLC transporter disorders","Class A/1 (Rhodopsin-like receptors)","Toll 
Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Oxygen-dependent proline hydroxylation of H
ypoxia-inducible Factor Alpha","Glycosphingolipid metabolism","Vitamins B6 activation to pyridoxal phosphate","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Interleukin-1 famil
y signaling","G1/S Transition","Transcriptional Regulation by TP53","Transcriptional Regulation by MECP2","Organic cation/anion/zwitterion transport","Serotonin clearance from the synaptic cleft","G a
lpha (i) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins",Xenobiotics,
"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Mitotic Anaphase","Interleukin-1 signaling","Activation of the pre-replicative complex","
Regulation of TP53 Activity","MECP2 regulates neuronal receptors and channels","Organic cation transport","Opioid Signalling","Dopamine receptors","MAP kinase activation","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","CYP2E1 reactions",Adrenoceptor
s,"Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Serotonin receptors","Regulation of TP53 Expressio
n and Degradation","Histamine receptors","G-protein activation","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation
","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{DRD2,DRD3}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW34,domperidone,57808-66-9,57808669,Motilium,Nauzelin,Domperidonum,Domperidona,R-33812,R33812,"R 33,812",NSC299589,"Domperidone (Motilium)",UNII-5587267Z69,UNII5587267Z69,"KW 5338",MLS000069343,C
HEMBL219916,CHEBI:31515,MFCD00069256,NSC-299589,Motinorm,Costi,DSSTox_CID_251,DSSToxCID251,DSSTox-CID-251,"DSSTox CID 251",T0082,S2461,2300212,Prestw-340,Domperidone,Domperidone,DOMPERIDONE}

> <pdid>
PD000066

> <targets>
{"Dopamine Receptor"}

> <classes>
{"dopamine antagonist",antiemetic,"Neuronal Signaling"}

> <pubchem_cids>
{3151}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 24  0  0  0  0            999 V2000
    4.8170   -4.7955    0.0000 C   0  0
    3.3334   -4.5740    0.0000 O   0  0
    2.7822   -3.1780    0.0000 C   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 N   0  0
    0.0000    3.2286    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
   -1.8100   -0.4996    0.0000 C   0  0
   -3.2620   -0.8758    0.0000 C   0  0
   -3.6623   -2.3214    0.0000 C   0  0
   -5.1144   -2.6975    0.0000 O   0  0
   -2.6105   -3.3908    0.0000 C   0  0
   -1.1558   -3.0222    0.0000 C   0  0
    0.0836   -3.8671    0.0000 O   0  0
    1.2990   -2.9545    0.0000 C   0  0
    0.7500   -1.5574    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  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
 15 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  2  0
 21  6  1  0
 21 12  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14907

> <plate>
PLATE 008

> <well>
A11

> <supplier_cmpd_name>
Galanthamine HBr

> <ctcr_id>
4336

> <supplier_cmpd_id>
.

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

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

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

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

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

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

> <broad_moa>
{"acetylcholinesterase inhibitor"}

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

> <pdid>
PD001452

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3449}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 62 66  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
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   11.5957   -1.5000    0.0000 C   0  0
   10.2966   -0.7500    0.0000 C   0  0
   10.2966    0.7500    0.0000 C   0  0
    8.9976    1.5000    0.0000 C   0  0
    7.6985    0.7500    0.0000 C   0  0
    7.6985   -0.7500    0.0000 C   0  0
    8.9976   -1.5000    0.0000 C   0  0
    6.3988    1.5004    0.0000 S   0  0
    5.1000    0.7500    0.0000 O   0  0
    6.3978    3.0004    0.0000 O   0  0
    5.0994    2.2498    0.0000 O   0  0
   38.9032    2.6332    0.0000 C   0  0
   38.2885    1.2649    0.0000 S   0  0
   39.1665    0.0487    0.0000 O   0  0
   39.7808    1.4169    0.0000 O   0  0
   36.7953    1.1135    0.0000 C   0  0
   35.9168    2.3304    0.0000 C   0  0
   34.4237    2.1789    0.0000 N   0  0
   33.5452    3.3958    0.0000 C   0  0
   32.0546    3.2447    0.0000 C   0  0
   31.0526    4.3610    0.0000 O   0  0
   29.7002    3.7421    0.0000 C   0  0
   29.8358    2.2610    0.0000 C   0  0
   31.3025    1.9468    0.0000 C   0  0
   28.4006    4.4925    0.0000 C   0  0
   28.4005    5.9925    0.0000 C   0  0
   27.1015    6.7425    0.0000 C   0  0
   25.8025    5.9924    0.0000 C   0  0
   24.5034    6.7424    0.0000 N   0  0
   23.2044    5.9924    0.0000 C   0  0
   23.2044    4.4924    0.0000 N   0  0
   24.5034    3.7424    0.0000 C   0  0
   24.5004    2.2416    0.0000 N   0  0
   23.1995    1.4930    0.0000 C   0  0
   23.1943   -0.0070    0.0000 C   0  0
   21.8927   -0.7525    0.0000 C   0  0
   20.5962    0.0020    0.0000 C   0  0
   19.2954   -0.7466    0.0000 O   0  0
   19.2924   -2.2474    0.0000 C   0  0
   17.9916   -2.9960    0.0000 C   0  0
   17.9863   -4.4961    0.0000 C   0  0
   16.6847   -5.2416    0.0000 C   0  0
   15.3883   -4.4871    0.0000 C   0  0
   15.3934   -2.9872    0.0000 C   0  0
   14.0970   -2.2327    0.0000 F   0  0
   16.6950   -2.2416    0.0000 C   0  0
   20.6014    1.5020    0.0000 C   0  0
   19.3050    2.2565    0.0000 Cl  0  0
   21.9030    2.2475    0.0000 C   0  0
   25.8025    4.4924    0.0000 C   0  0
   27.1015    3.7424    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
  8 10  2  0
  8 11  2  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
 19 21  2  0
 19 22  2  0
 23 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
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 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  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 51  1  0
 48 58  1  0
 58 59  1  0
 58 60  2  0
 60 45  1  0
 43 61  1  0
 61 39  1  0
 61 62  2  0
 62 36  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14908

> <plate>
PLATE 008

> <well>
B2

> <supplier_cmpd_name>
Lapatinib

> <ctcr_id>
2541

> <supplier_cmpd_id>
.

> <smiles>
Cc1ccc(cc1)[S](O)(=O)=O.Cc2ccc(cc2)[S](O)(=O)=O.C[S](=O)(=O)CCNCc3oc(cc3)c4ccc5ncnc(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)c5c4

> <pd_targets>
{AURKB,RET,ERBB2,EGFR,ABL1,ABCB11,PDGFRB,ERBB3,KCNH2,CYP3A5,CDK2,INSR,PIK3C2B,TUBA1A,SLK,KMT2A,MEN1,PI4KB,MAP2K5,STK10,MAP2K7,RIPK2,CYP3A4,PIK3C2G,ERBB4}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel","Structural protein","Epigenetic regulator",Kinase,"Primary active transporter","Voltage-gated ion channel","Cytochrome P450",Transferase,Reader,"Protein Kinase","ATP
-binding cassette","Potassium channels","Cytochrome P450 family 3",Bromodomain,"Other protein kinase group","TK protein kinase group","ABCB subfamily","Voltage-gated potassium channel","Cytochrome P45
0 family 3A","CMGC protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase EGFR fami
ly","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Cytochrome P450 3A5","CMGC protein kinase CDK family","Tyrosine protein kinase InsR family","STE protein kinase STE20 f
amily","STE protein kinase STE7 family","TKL protein kinase RIPK family","Cytochrome P450 3A4","CMGC protein kinase CDC2 subfamily","STE protein kinase SLK subfamily"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"Other protein targets","Catalytic receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x
.x)",Tubulins,"Receptor kinases","ABCB subfamily","Potassium channels","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","Steri
le 11","Sterile 20 kinases","Other protein kinases","TK: Tyrosine kinase","Voltage-gated potassium channels","Cyclin-dependent kinase (CDK) family","Phosphatidylinositol-4-phosphate 3-kinase family","
STE20 family","1-phosphatidylinositol 4-kinase family","STE7 family","TKL: Tyrosine kinase-like","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)"
,"CDK1 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Type III RTKs: PD
GFR",CSFR,Kit,"FLT3 receptor family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology","Signal Transduction",Disease,Metabolism,"Muscle contraction","Gene expression (Transcription)","Immune System","Neuronal System",Mitotic,"Nervous system developm
ent","Signaling by GPCR","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Cardiac conduction","Biological oxidations","RNA Polymerase II Transcription","Sign
aling by Receptor Tyrosine Kinases","Innate Immune System","Transmission across Chemical Synapses","M Phase","Axon guidance","GPCR downstream signalling","Leishmania infection","Metabolism of steroids
","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Signali
ng by NTRKs","Neutrophil degranulation","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Mit
otic Metaphase and Anaphase","RET signaling","Semaphorin interactions","G alpha (q) signalling events","Parasite infection","Bile acid and bile salt metabolism","Negative regulation of the PI3K/AKT ne
twork","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","PI Metabolism","G2/M Transition","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Biosynth
esis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Leishmania phag
ocytosis","Synthesis of bile acids and bile salts",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Centrosome mat
uration","Synthesis of PIPs at the Golgi membrane","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Separation of Si
ster Chromatids","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Regulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","Biosynthesis of maresin-like 
SPMs","Long-term potentiation","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","activated
 TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"Lapatinib Ditosylate",388082-77-7,388082777,Tykerb,Tyverb,"Lapatinib (GW-572016) Ditosylate","Lapatinib (GW572016) Ditosylate","Lapatinib (ditosylate)",388082-78-8,388082788,UNII-4WK72K94MC,UNII4WK7
2K94MC,4WK72K94MC,"388082-77-7 (ditosylate)","388082777 (ditosylate)","Lapatinib Ditosylate (Tykerb, Tyverb, GW-572016)","Lapatinib Ditosylate (Tykerb, Tyverb, GW572016)",Tyker,T6235,T0078L,S1028,"Lap
atinib ditosylate monohydrate",lapatinib}

> <pdid>
PD003505

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{9941095}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  1  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  2  0  0  0
   -2.9112   -2.3464    0.0000 O   0  0
   -0.8393    0.0000    0.0000 C   0  0  2  0  0  0
    0.9488    0.0000    0.0000 C   0  0
    1.8975   -0.8028    0.0000 C   0  0  2  0  0  0
    1.6421    0.6933    0.0000 C   0  0
    2.6599   -2.0832    0.0000 O   0  0
    1.9266   -3.3927    0.0000 C   0  0
    0.4267   -3.4119    0.0000 O   0  0
    2.6932   -4.6829    0.0000 C   0  0  2  0  0  0
    4.1939   -4.6606    0.0000 C   0  0
    4.9253   -3.3510    0.0000 O   0  0
    1.9600   -5.9924    0.0000 C   0  0
    2.7243   -7.2831    0.0000 C   0  0
    1.9888   -8.5904    0.0000 C   0  0
    0.4888   -8.6071    0.0000 C   0  0
   -0.2755   -7.3164    0.0000 C   0  0
    0.4600   -6.0092    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
  5  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10  3  1  0
  9 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 15 16  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14909

> <plate>
PLATE 008

> <well>
B3

> <supplier_cmpd_name>
Anisodamine

> <ctcr_id>
3315

> <supplier_cmpd_id>
.

> <smiles>
CN1C2C[C@H](O)[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ADRA1A}

> <broad_moa>
{"lipid peroxidase inhibitor"}

> <synonyms>
{"anisodamine hydrobromide",anisodamine,Spectrum_001251,Spectrum001251,Spectrum-001251,"Spectrum 001251",Spectrum2_000732,Spectrum2000732,Spectrum2-000732,"Spectrum2 000732",Spectrum3_001242,Spectrum3
001242,Spectrum3-001242,"Spectrum3 001242",Spectrum4_001802,Spectrum4001802,Spectrum4-001802,"Spectrum4 001802",Spectrum5_000503,Spectrum5000503,Spectrum5-000503,"Spectrum5 000503",BSPBio_002744,BSPBi
o002744,BSPBio-002744,"BSPBio 002744",KBioGR_002407,KBioGR002407,KBioGR-002407,"KBioGR 002407",KBioSS_001731,KBioSS001731,KBioSS-001731,"KBioSS 001731",SPECTRUM300047,SPBio_000684,SPBio000684,SPBio-00
0684,"SPBio 000684",KBio2_001731,KBio2001731,KBio2-001731,"KBio2 001731",KBio2_004299,KBio2004299,KBio2-004299,"KBio2 004299",KBio2_006867,KBio2006867,KBio2-006867,"KBio2 006867",KBio3_00224,KBio30022
4,KBio3-00224,"KBio3 00224",T0970,300047,Anisodamine,ANISODAMINE}

> <pdid>
PD002043

> <targets>
{}

> <classes>
{antispasmodic,anticholinergic}

> <pubchem_cids>
{6710677}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 27  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    5.4162   -6.0366    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4430   -1.8405    0.0000 S   0  0
    7.3249   -3.0538    0.0000 O   0  0
    7.0537   -0.4695    0.0000 C   0  0
    8.5454   -0.3119    0.0000 F   0  0
    7.6633    0.9011    0.0000 F   0  0
    6.1718    0.7439    0.0000 F   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
   -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 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  7  3  0
  5  8  1  0
  8  2  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  3 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
 19 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14910

> <plate>
PLATE 008

> <well>
B4

> <supplier_cmpd_name>
Fipronil

> <ctcr_id>
1747

> <supplier_cmpd_id>
.

> <smiles>
Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F

> <pd_targets>
{GABRB3,RORC,RDL,GABRA1,GABRB1,GABRG2,CYP3A4,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB2,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,LMNA}

> <pathway_gtopdb>
{"Ion channel","Transcription factor",Enzyme,"Other nuclear protein","Ligand-gated ion channel","Nuclear receptor","Cytochrome P450","GABA-A receptor","Nuclear hormone receptor subfamily 1","Cytochrom
e P450 family 3","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Ligand-gated ion channels","Nuclear hormone receptors","Cytochrome P450","GABA<sub>A</sub> receptors","1F. Retinoic acid-related orphans","CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)",Metabolism,"Cell Cycle","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of lipids",Mitotic,"Neurotransmitter 
receptors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","GABA receptor activation","Transcriptional regula
tion by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Biosynthesis of m
aresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"chloride channel blocker","GABA gated chloride channel blocker"}

> <synonyms>
{fipronil,SMR000777967,SBI-0206839.P001,SBI0206839.P001,"SBI 0206839.P001",DB-041522,DB041522,"DB 041522",CS-0012838,CS0012838,"CS 0012838",F0822,"Fipronil, PESTANAL(R), analytical standard",FT-063109
7,FT0631097,"FT 0631097",C11099,D01042,K-1417,K1417,K,T2196,1505354,Fipronil,FIPRONIL}

> <pdid>
PD000917

> <targets>
{Cytochrome P450,GABA Receptor}

> <classes>
{antiparasitic,GABA Cl channel agonist,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{3352}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14911

> <plate>
PLATE 008

> <well>
B5

> <supplier_cmpd_name>
Methotrexate

> <ctcr_id>
2727

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 25  0  0  0  0            999 V2000
    8.8982    0.0000    0.0000 H   0  3
    6.3982    0.0000    0.0000 Cl  0  5
    3.8912   -5.2570    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
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2948    3.7516    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2570    0.0000 C   0  0
   -5.1912    4.5090    0.0000 C   0  0
   -5.1937    3.0092    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
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 C   0  0
   -5.1912   -4.5091    0.0000 C   0  0
   -5.1937   -3.0093    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  1  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
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 19 27  2  0
 27  8  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14912

> <plate>
PLATE 008

> <well>
B6

> <supplier_cmpd_name>
Dipivefrin hydrochloride

> <ctcr_id>
3588

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1

> <pd_targets>
{ADRB2,AMPC,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,ADRB1,ADRB3,BCHE,ACHE}

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

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Acetylcholine turnover",Adrenoceptors}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Metabolism of lipids","Leishmania infection","GPCR ligand binding","Phospholipid metabolism","Leishmania parasite gr
owth and survival","Class A/1 (Rhodopsin-like receptors)","Glycerophospholipid biosynthesis","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Synt
hesis of PC","ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors}

> <broad_targets>
{}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{RESTW63,AKOS026749790,"Dipivefrin hydrochloride",64019-93-8,64019938,"Dipivefrine hydrochloride","Dipivefrin HCL","Dipivefrin (hydrochloride)","Dipivefrine (hydrochloride)",CHEBI:4647,"64019-93-8 (HC
l)","64019938 (HCl)",AKPro,"Dipivalyl epinephrine hydrochloride","EINECS 264-60","EINECS 26460",T0103,Prestw-632}

> <pdid>
PD010021

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{46878361,68494912,71486}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14913

> <plate>
PLATE 008

> <well>
B7

> <supplier_cmpd_name>
Harmine

> <ctcr_id>
1401

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 28  0  0  0  0            999 V2000
    2.5532   -4.4223    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 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -3.4369   -7.6452    0.0000 C   0  0
   -2.8651   -9.0328    0.0000 N   0  0
   -3.7779  -10.2231    0.0000 C   0  0
   -3.2036  -11.6088    0.0000 C   0  0
   -1.7164  -11.8043    0.0000 O   0  0
   -0.8035  -10.6141    0.0000 C   0  0
   -1.3778   -9.2284    0.0000 C   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    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  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  2  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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 14 22  1  0
 22 23  2  0
 23 11  1  0
  7 24  1  0
 24 25  3  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14914

> <plate>
PLATE 008

> <well>
B8

> <supplier_cmpd_name>
AZD1080

> <ctcr_id>
3512

> <supplier_cmpd_id>
.

> <smiles>
Oc1[nH]c2ccc(cc2c1c3ccc(CN4CCOCC4)cn3)C#N

> <pd_targets>
{CDK5,MINK1,CDK1,CLK4,GSK3B,PRKD2,PIM3,DYRK3,CDK7,CAMK2G,SGK2,CDK2,CAMK2A,MARK2,STK17A,DYRK1B,GSK3A}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","STE protein kinase group","CAMK protein kinase group","AGC protein kinase group","CMGC protein kinase CDK family","STE protein kinase STE20
 family","CMGC protein kinase CLK family","CMGC protein kinase GSK family","CAMK protein kinase PKD family","CAMK protein kinase PIM family","CMGC protein kinase DYRK family","CAMK protein kinase CAMK
2 family","AGC protein kinase SGK family","CAMK protein kinase CAMK1 family","CAMK protein kinase DAPK family","CMGC protein kinase CDK5 subfamily","STE protein kinase MSN subfamily","CMGC protein kin
ase CDC2 subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase Dyrk1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases
","AGC: Containing PKA",PKG,"PKC families","Cyclin-dependent kinase (CDK) family","STE20 family","CLK family","Glycogen synthase kinase (GSK) family","Protein kinase D (PKD) family","PIM family","Dual
-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CAMK2 family","SGK family","CAMK-like (CAMKL) family","Death-associated kinase (DAPK) family","CDK5 subfamily","MSN subfamily
","CDK1 subfamily","GSK subfamily","Dyrk2 subfamily","CDK7 subfamily","MARK subfamily","Dyrk1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli","Cell Cycle",Disease,Metabolism,"Neuronal System","Transport of small molecules","RNA Polymerase II Transcription","Cellular
 responses to stress",Mitotic,"Infectious disease","Metabolism of lipids","Transmission across Chemical Synapses","Ion channel transport","Generic Transcription Pathway","Cellular Senescence","Regulat
ion of mitotic cell cycle","SARS-CoV Infections","Sphingolipid metabolism","HIV Infection","Neurotransmitter receptors and postsynaptic signal transmission","Stimuli-sensing channels","Transcriptional
 Regulation by TP53","Oxidative Stress Induced Senescence","APC/C-mediated degradation of cell cycle proteins","SARS-CoV-1 Infection","Sphingolipid de novo biosynthesis","HIV Life Cycle","Activation o
f NMDA receptors and postsynaptic events","Regulation of TP53 Activity","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","SARS-CoV-1 Genome Replication and Transcription"
,"Late Phase of HIV Life Cycle","Post NMDA receptor activation events","Regulation of TP53 Activity through Phosphorylation","APC/C:Cdc20 mediated degradation of mitotic proteins","Replication of the 
SARS-CoV-1 genome","Transcription of the HIV genome","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Regulation of TP53 Expression and Degradation","APC:Cdc20 media
ted degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","HIV Transcription Elongation","Ras activation upon Ca2+ influx through NMDA receptor","Regulation of TP53 Deg
radation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AZD1080,612487-72-6,612487726,AZD-1080,AZ-11548415,AZ11548415,"AZD 1080",UNII-0TII45R8IJ,UNII0TII45R8IJ,0TII45R8IJ,2-hydroxy-3-(5-(morpholinomethyl)pyridin-2-yl)-1H-indole-5-carbonitrile,2hydroxy3(5(
morpholinomethyl)pyridin2yl)1Hindole5carbonitrile,CHEMBL1969664,2-Hydroxy-3-(5-(morpholin-4-ylmethyl)pyridin-2-yl)-1H-indole-5-carbonitrile,2Hydroxy3(5(morpholin4ylmethyl)pyridin2yl)1Hindole5carbonitr
ile,2-Hydr,2Hydr,T1741,S7145}

> <pdid>
PD010598

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR,Stem Cell/Wnt}

> <pubchem_cids>
{135564570}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 29  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    6.4964    0.7591    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 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
   -0.0031   -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
   -1.3092   -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
   -5.2111   -5.9837    0.0000 C   0  0
   -6.5072   -5.2269    0.0000 C   0  0
   -7.8115   -5.9679    0.0000 C   0  0
   -9.1053   -5.2089    0.0000 C   0  0
   -9.0949   -3.7089    0.0000 C   0  0
   -7.7907   -2.9679    0.0000 C   0  0
   -6.4969   -3.7269    0.0000 C   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  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
 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 18 26  1  0
 26 27  1  0
 27 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14915

> <plate>
PLATE 008

> <well>
B9

> <supplier_cmpd_name>
NSI-189

> <ctcr_id>
13085

> <supplier_cmpd_id>
.

> <smiles>
CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"neurotrophic agent"}

> <synonyms>
{SI18,NSI-189,NSI189,1270138-40-3,1270138403,(4-benzylpiperazin-1-yl)(2-(isopentylamino)pyridin-3-yl)methanone,(4benzylpiperazin1yl)(2(isopentylamino)pyridin3yl)methanone,UNII-YVE9U408ZL,UNIIYVE9U408Z
L,YVE9U408ZL,"NSI 189",(4-benzylpiperazin-1-yl)-(2-(3-methylbutylamino)pyridin-3-yl)methanone,(4benzylpiperazin1yl)(2(3methylbutylamino)pyridin3yl)methanone,(4-benzylpiperazin-1-yl)(2-(isopentylamino)
pyridin-,(4benzylpiperazin1yl)(2(isopentylamino)pyridin,T1833}

> <pdid>
PD012652

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{50922681}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 33  0  0  0  0            999 V2000
    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
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    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 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
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -5.2096    5.9863    0.0000 N   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -6.5200    8.2297    0.0000 C   0  0
   -7.8153    7.4732    0.0000 O   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -6.5049    5.2298    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 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    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  1  1  0
  4  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  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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 10 24  2  0
 24 25  1  0
 25 26  2  0
 26  8  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14916

> <plate>
PLATE 008

> <well>
B10

> <supplier_cmpd_name>
Reversine

> <ctcr_id>
11426

> <supplier_cmpd_id>
.

> <smiles>
C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1[nH]cn2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKB,INCENP,MAP2K1}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{Reversine,656820-32-5,656820325,2-(4-Morpholinoanilino)-6-cyclohexylaminopurine,2(4Morpholinoanilino)6cyclohexylaminopurine,UNII-Z499CLJ023,UNIIZ499CLJ023,CHEMBL188343,"N6-cyclohexyl-N2-(4-morpholino
phenyl)-7H-purine-2,6-diamine","N6cyclohexylN2(4morpholinophenyl)7Hpurine2,6diamine",CHEBI:70723,Z499CLJ023,MFCD07784513,N~6~-Cyclohexyl-N~2~-(4-Morpholin-4-Ylphenyl)-9,N~6~CyclohexylN~2~(4Morpholin4Y
lphenyl)9,T1825}

> <pdid>

> <targets>
{A3,"Aurora A","Aurora B","Aurora C"}

> <classes>
{"Cell Cycle/Checkpoint","GPCR/G Protein",Chromatin/Epigenetic}

> <pubchem_cids>
{210332}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14917

> <plate>
PLATE 008

> <well>
B11

> <supplier_cmpd_name>
Clemizole

> <ctcr_id>
3218

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 37 40  0  0  0  0            999 V2000
    3.8964    0.7545    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 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
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2526   -1.3618    0.0000 N   0  0
   -6.2524   -0.2436    0.0000 N   0  0
   -5.4979    1.0528    0.0000 C   0  0
   -6.1032    2.4252    0.0000 O   0  0
   -4.0317    0.7358    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 F   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    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   -5.2441    0.0000 C   0  0
    7.7981   -5.9949    0.0000 F   0  0
    5.2003   -5.9937    0.0000 F   0  0
    6.4988   -6.7441    0.0000 F   0  0
    9.0982   -0.7428    0.0000 C   0  0
    9.0991    0.7572    0.0000 F   0  0
   10.3970   -1.4931    0.0000 F   0  0
   10.3976    0.0067    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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 10  2  0
  8 16  1  0
 16  4  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
  2 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
 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14918

> <plate>
PLATE 008

> <well>
C2

> <supplier_cmpd_name>
Aprepitant

> <ctcr_id>
3732

> <supplier_cmpd_id>
.

> <smiles>
CC(OC1OCCN(Cc2[nH]nc(O)n2)C1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S1189,Aprepitant}

> <pdid>

> <targets>
{"Substance P"}

> <classes>
{Others}

> <pubchem_cids>
{21923359}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14919

> <plate>
PLATE 008

> <well>
C3

> <supplier_cmpd_name>
AM251

> <ctcr_id>
2590

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    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 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 C   0  0
   -9.0919   -0.7681    0.0000 N   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -7.8059    2.9871    0.0000 C   0  0
   -6.5968    3.8531    0.0000 N   0  0
   -7.0675    5.2773    0.0000 C   0  0
   -8.5675    5.2697    0.0000 C   0  0
   -9.0238    3.8408    0.0000 S   0  0
   -7.7851   -3.0144    0.0000 C   0  0
   -6.4847   -3.7621    0.0000 C   0  0
   -6.4819   -5.2620    0.0000 C   0  0
   -5.1814   -6.0096    0.0000 C   0  0
   -7.7795   -6.0145    0.0000 C   0  0
   -9.0799   -5.2669    0.0000 N   0  0
   -9.0828   -3.7669    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  1  0
  4  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  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
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 15 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  2  0
 30 24  1  0
  8 31  1  0
 31 32  2  0
 32  3  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14920

> <plate>
PLATE 008

> <well>
C4

> <supplier_cmpd_name>
MK3697

> <ctcr_id>
12842

> <supplier_cmpd_id>
.

> <smiles>
COc1c(OC)nc(CNC(=O)c2cc(ncc2c2nccs2)c2cc(C)cnc2)cc1

> <pd_targets>
{CYP3A4,HCRTR2,HCRTR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Short peptide receptor (f
amily A GPCR)","Cytochrome P450 3A4","Orexin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Orexin receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Class
 A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins","Peptide ligand-binding receptors","Biosynthesis of maresin-like SPMs","Orexin and neuropeptides FF and QRFP bind to their respective recept
ors"}

> <broad_targets>
{HCRTR2}

> <broad_moa>
{"orexin receptor antagonist"}

> <synonyms>
{MK-3697,MK3697,1224846-01-8,1224846018,UNII-M8238285OA,UNIIM8238285OA,M8238285OA,GTPL9307,SCHEMBL2250597,CHEMBL3338865,EX-A946,EXA946,BDBM106971,AOB87171,BCP08557,3859AH,MFCD22572350,ZINC96177816,AKO
S026750261,CS-3376,CS3376,"MK 3697;MK3697","compound 24 (PMID: 25248679)",NCGC00387851-04,NCGC0038785104,T1913}

> <pdid>
PD012990

> <targets>
{OX2}

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

> <pubchem_cids>
{46190695}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 29  0  0  1  0            999 V2000
    5.9856   -0.5337    0.0000 C   0  0
    4.9181    0.5201    0.0000 C   0  0
    3.4746    0.1241    0.0000 C   0  0
    2.8334   -1.0961    0.0000 C   0  0
    1.7373   -0.5377    0.0000 C   0  0  2  0  0  0
    3.9710    1.7373    0.0000 C   0  0
    2.6473    1.9855    0.0000 N   0  0  1  0  0  0
    1.7993    3.1230    0.0000 C   0  0
    0.3102    3.1023    0.0000 C   0  0
   -0.5584    1.9027    0.0000 C   0  0
    0.0000    0.5584    0.0000 C   0  0
   -1.0961   -0.4757    0.0000 N   0  0
   -2.4818    0.0000    0.0000 C   0  0
   -3.4332   -1.1582    0.0000 C   0  0
   -4.7776   -0.8893    0.0000 C   0  0
   -5.2119    0.4550    0.0000 C   0  0
   -4.2605    1.4891    0.0000 C   0  0
   -2.8955    1.1582    0.0000 C   0  0
    1.0134    0.1448    0.0000 C   0  0  1  0  0  0
    0.4550   -0.9927    0.0000 C   0  0
    2.2750    0.8480    0.0000 C   0  0  1  0  0  0
    2.2131   -0.7532    0.0000 C   0  0
    3.5910   -0.1603    0.0000 O   0  0
    2.0380   -2.2437    0.0000 O   0  0
    3.2400   -3.1410    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  5  4  1  1
  5  6  1  0
  7  6  1  6
  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  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
 11 19  1  0
 19 20  1  0
 20  5  1  0
 19 21  1  0
 21  3  1  6
 21  7  1  0
 19 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14921

> <plate>
PLATE 008

> <well>
C5

> <supplier_cmpd_name>
Catharanthine sulfate

> <ctcr_id>
4209

> <supplier_cmpd_id>
.

> <smiles>
CCC1=C[C@@H]2C[N@]3CCc4c([nH]c5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC

> <pd_targets>
{KMT2A,MEN1,BCHE,TRPM8,TRPA1,CACNA1C,TRPV1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Reader,Hydrolase,"Voltage-gated ion channel",Bromodomain,"Transient receptor potential channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Acetylcholine turnover","Voltage-gated ion channels","Transient Receptor Potential channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Developmental Biology","Metabolism of lipids","Ion channel transport","Nervous system development","Phospholipid metabolism","Stimuli-sensing channels","Axo
n guidance","Glycerophospholipid biosynthesis","TRP channels","NCAM signaling for neurite out-growth","Synthesis of PC","NCAM1 interactions"}

> <broad_targets>
{}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW18,Catharanthine,2468-21-5,2468215,UNII-WT0YJV846J,UNIIWT0YJV846J,WT0YJV846J,CHEMBL2163793,(+)-Catharanthine,(+)Catharanthine,"Catharanthine Base","EINECS 219-586-6","EINECS 2195866",CHEBI:3469,
"Catharanthine, >=95 (HPLC)",HMS2095F15,HMS3652A13,HMS3712F15,HMS3885K13,BDBM50396009,MFCD01753356,s3202,ZINC5,T3023,T2782,Prestw-187,"Catharanthine sulfate"}

> <pdid>
PD012035

> <targets>
{Calcium Channel}

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

> <pubchem_cids>
{5458190}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 68 71  0  0  0  0            999 V2000
    1.9161   10.5654    0.0000 C   0  0
    3.3245   10.0492    0.0000 O   0  0
    3.5827    8.5707    0.0000 C   0  0
    2.4301    7.6108    0.0000 C   0  0
    2.6850    6.1326    0.0000 C   0  0
    4.0927    5.6144    0.0000 C   0  0
    5.2453    6.5743    0.0000 C   0  0
    4.9903    8.0525    0.0000 C   0  0
    6.1455    9.0106    0.0000 O   0  0
    7.5532    8.4901    0.0000 C   0  0
    8.7084    9.4481    0.0000 C   0  0
   10.1153    8.9279    0.0000 O   0  0
    1.5337    5.1698    0.0000 C   0  0
    1.7909    3.6911    0.0000 C   0  0
    3.1995    3.1753    0.0000 C   0  0
    0.6400    2.7300    0.0000 C   0  0
    0.8000    1.1200    0.0000 C   0  0
    2.0600    0.3500    0.0000 C   0  0
    1.8870   -1.1400    0.0000 O   0  0
    3.4300    0.8000    0.0000 C   0  0
    3.8662    2.2352    0.0000 C   0  0
    4.3600   -0.3900    0.0000 C   0  0
    5.8000   -0.4000    0.0000 C   0  0
    6.6151    0.8592    0.0000 C   0  0
    6.4400   -1.8000    0.0000 C   0  0
    7.9345   -1.9281    0.0000 O   0  0
    5.5100   -3.1600    0.0000 C   0  0
    4.0188   -3.2852    0.0000 O   0  0
    3.3799   -4.6424    0.0000 C   0  0
    6.5100   -4.2800    0.0000 C   0  0
    7.9504   -3.8613    0.0000 O   0  0
    6.2500   -5.8600    0.0000 C   0  0
    7.5042   -6.6827    0.0000 C   0  0
    4.8700   -6.7500    0.0000 C   0  0
    3.3400   -6.2300    0.0000 C   0  0
    2.3025   -7.3134    0.0000 C   0  0
    2.7800   -4.7900    0.0000 C   0  0
    1.1200   -4.8600    0.0000 C   0  0
    0.1200   -3.6900    0.0000 C   0  0
   -1.4100   -4.1500    0.0000 C   0  0
   -2.6300   -3.1700    0.0000 C   0  0
   -4.1200   -3.7800    0.0000 C   0  0
   -4.3154   -5.2672    0.0000 C   0  0
   -5.3700   -2.8300    0.0000 C   0  0
   -6.8600   -3.4400    0.0000 C   0  0
   -7.8600   -2.2400    0.0000 C   0  0
   -9.2500   -2.5000    0.0000 C   0  0
  -10.1800   -1.4400    0.0000 C   0  0
   -9.7100    0.0100    0.0000 C   0  0
  -10.7377    1.1027    0.0000 C   0  0
   -8.0800    0.4300    0.0000 C   0  0
   -8.4778    1.8763    0.0000 O   0  0
   -7.2300   -0.9300    0.0000 O   0  0
   -6.6100    0.8600    0.0000 C   0  0
   -5.5855   -0.2356    0.0000 O   0  0
   -6.1000    2.2500    0.0000 C   0  0
   -7.0129    3.4402    0.0000 O   0  0
   -4.5400    2.3900    0.0000 N   0  0
   -5.4800    3.8300    0.0000 C   0  0
   -4.8400    5.2900    0.0000 C   0  0
   -3.4600    5.5000    0.0000 C   0  0
   -2.6400    4.4900    0.0000 C   0  0
   -3.1200    3.1200    0.0000 C   0  0
   -1.9000    2.2900    0.0000 C   0  0
   -1.8545    0.7907    0.0000 O   0  0
   -0.7100    3.2100    0.0000 O   0  0
   -5.1674   -1.3437    0.0000 O   0  0
   -6.3526   -0.4242    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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 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
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 42 44  1  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
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 46  1  0
 51 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 58  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 16  1  0
 44 67  1  0
 67 68  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14922

> <plate>
PLATE 008

> <well>
C6

> <supplier_cmpd_name>
Everolimus

> <ctcr_id>
1570

> <supplier_cmpd_id>
.

> <smiles>
COC1CC(CCC1OCCO)CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N4CCCCC4C(=O)O2)OC

> <pd_targets>
{MTOR,ABCC3,ABCB11,ABCC2,ABCC4,KCNE1,KCNQ1,FKBP1A}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel",Kinase,"Primary active transporter","Voltage-gated ion channel",Isomerase,"Protein Kinase","ATP-binding cassette","Potassium channels","Atypical protein kinase group"
,"ABCC subfamily","ABCB subfamily","Voltage-gated potassium channel","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Peptidyl-prolyl cis/trans isomerases",Atypical,"ABCC subfamily","ABCB subfamily","Phosphatidyl inositol 3' kinas
e-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,Hemostasis,"RNA Polymerase II Transcription","Metabolism of lipids","Disorders of transmembrane transporters","Platelet activation","signaling and
 aggregation","Diseases of signal transduction by growth factor receptors and second messengers","Generic Transcription Pathway","Metabolism of steroids","ABC transporter disorders","Response to eleva
ted platelet cytosolic Ca2+","Signaling by TGF-beta Receptor Complex in Cancer","Transcriptional Regulation by TP53","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Platelet degranu
lation","Loss of Function of TGFBR1 in Cancer","Regulation of TP53 Activity","Recycling of bile acids and salts","Synthesis of bile acids and bile salts","TGFBR1 LBD Mutants in Cancer","Regulation of 
TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{Everolimus-d4,Everolimusd4,LSM-4258,LSM4258,159351-69-6,159351696,1338452-54-2,1338452542,HMS3672G03,CE0109,FT-0654851,FT0654851,Q27165445,T1784,S1120,Everolimus,Everolimus(RAD001),"Everolimus (RAD00
1)"}

> <pdid>
PD004083

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{53398658}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 22  0  0  0  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
   -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
   -3.9051   -5.2503    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
    1.2911   -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  0
 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_L2600_Neuronal signaling compound library

> <id>
14923

> <plate>
PLATE 008

> <well>
C7

> <supplier_cmpd_name>
Levobupivacaine

> <ctcr_id>
10942

> <supplier_cmpd_id>
.

> <smiles>
Cl.CCCCN1CCCCC1C(=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>
{"Bupivacaine hydrochloride","Bupivacaine HCL",18010-40-7,18010407,14252-80-3,14252803,Vivacaine,"Bupivacaine (hydrochloride)","1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride","1
butylN(2,6dimethylphenyl)piperidine2carboxamide hydrochloride",Marcain,AH-2250,AH2250,"Win 11,318",CHEBI:31322,1-Buty,1Buty,T6566,T1787,T0030,"Levobupivacaine HCl",Levobupivacaine}

> <pdid>
PD009597

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{64737}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 28  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
    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
   -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
   -1.6199    3.9799    0.0000 C   0  0
   -4.2067    3.2905    0.0000 O   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2501   -0.5931    0.0000 C   0  0
   -3.2134   -1.6699    0.0000 C   0  0
   -3.6300   -3.1109    0.0000 C   0  0
   -5.0862   -3.4707    0.0000 C   0  0
   -6.1259   -2.3894    0.0000 C   0  0
   -5.7093   -0.9484    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
  6  8  2  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  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 15  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_L2600_Neuronal signaling compound library

> <id>
14924

> <plate>
PLATE 008

> <well>
C8

> <supplier_cmpd_name>
Parecoxib

> <ctcr_id>
11189

> <supplier_cmpd_id>
.

> <smiles>
CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1

> <pd_targets>
{PTGS2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

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

> <broad_targets>
{LTF}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{DTXSID1044229,Parecoxib,198470-84-7,198470847,Dynastat,SC-69124,SC69124,"SC 69124",CHEBI:73038,UNII-9TUW81Y3CE,UNII9TUW81Y3CE,N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide,N((p(5
methyl3phenyl4isoxazolyl)phenyl)sulfonyl)propionamide,9TUW81Y3CE,"N-(4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl)sulfonylpropanamide","N(4(5methyl3phenyl1,2oxazol4yl)phenyl)sulfonylpropanamide",N-(4,N
(4,T1780}

> <pdid>
PD009212

> <targets>
{COX-2}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{119828}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 28  0  0  1  0            999 V2000
   12.2327    0.2674    0.0000 Cl  0  5
   -2.6395    3.8685    0.0000 O   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
    1.0625    1.6760    0.0000 C   0  0
    2.3045    0.9727    0.0000 C   0  0
    2.3045   -0.4040    0.0000 C   0  0  1  0  0  0
    3.2622   -1.0625    0.0000 N   0  0
    3.2622   -1.9005    0.0000 C   0  0
    0.0000   -1.9005    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
    0.0000    0.9727    0.0000 C   0  0
   -1.3618   -2.5589    0.0000 C   0  0
   -2.6462   -3.3336    0.0000 O   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
    2.3821   -1.8775    0.0000 O   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
    9.7327    0.2674    0.0000 H   0  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15  3  1  0
 15 16  2  0
 16  6  1  0
 16 12  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 21 12  1  0
 21 22  1  1
  9 23  1  0
 23 24  1  0
 24 25  2  0
M  CHG  2   1  -1  26   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14925

> <plate>
PLATE 008

> <well>
C9

> <supplier_cmpd_name>
Naloxone hydrochloride

> <ctcr_id>
4880

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C.[H+]

> <pd_targets>
{LMNA,MAPT,BLM,OPRK1,OPRD1,OPRM1,CCR5,TGR,CYP2D6,CREB1,ESR1,TLR4}

> <pathway_gtopdb>
{"Other nuclear protein","Other cytosolic protein",Enzyme,"Membrane receptor","Unclassified protein","Transcription factor","Family A G protein-coupled receptor","Cytochrome P450","Nuclear receptor",H
ydrolase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 3","Short peptide receptor (family A GPCR)","Chemokine receptor","Cytochrome P450 family 2D",
"Nuclear hormone receptor subfamily 3 group A","Opioid receptor","CC chemokine receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Catalytic receptors","Opioid receptors","Chemokine receptors","CYP2 family: drug metabolising subset","S
teroid hormone receptors","Pattern recognition receptors","3A. Estrogen receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System","DNA Repair",Mitotic,"Transmission across Chemical Synapses","DNA Double-Strand Break Repair","M Phase","Neurotransmitter receptors and postsynaptic signal transmission
","Homology Directed Repair","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mito
tic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing a
nd Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Gene expression (Transcription)","Signal Transduction",Disease,
Metabolism,"Immune System","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Biological oxidations","Innate Immune System","Generic Transcription Pathway","GPCR ligand bindin
g","GPCR downstream signalling","HIV Infection","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Transcriptional Regulation by MECP2","Class A/1 (Rhodopsin-like receptors)","G
 alpha (i) signalling events","HIV Life Cycle","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX1","Toll Like Receptor 4 (TLR4) C
ascade","MECP2 regulates neuronal receptors and channels","Peptide ligand-binding receptors","Opioid Signalling","Early Phase of HIV Life Cycle",Xenobiotics,"MyD88 cascade initiated on plasma membrane
","RUNX1 regulates estrogen receptor mediated transcription","MyD88-independent TLR4 cascade","G-protein activation","Binding and entry of HIV virion","CYP2E1 reactions","MAP kinase activation","TRIF(
TICAM1)-mediated TLR4 signaling","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","CREB phosphorylation"}

> <broad_targets>
{CREB1,ESR1,OPRD1,OPRK1,OPRM1,TLR4}

> <broad_moa>
{"opioid receptor antagonist"}

> <synonyms>
{RESTW11,"Naloxone hydrochloride","Naloxone HCl",357-08-4,357084,Narcan,"Naloxone (hydrochloride)","NIH 7890",UNII-F850569PQR,UNIIF850569PQR,EN-15304,EN15304,CHEBI:31892,F850569PQR,MFCD00069322,"357-0
8-4 (HCl)","357084 (HCl)",Narcanti,17-Allyl-4,17Allyl4,5alpha-epoxy-3,5alphaepoxy3,"14-dihydroxymorphinan-6-one hydrochl","14dihydroxymorphinan6one hydrochl",S3066,SAM002703137,Prestw-111,CPD000058766
}

> <pdid>
PD007525

> <targets>
{"Opioid Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{44666320,5464092,46911858}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 31  0  0  0  0            999 V2000
   -0.7603   -8.0518    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -2.6933   -6.3162    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
    2.4133   -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 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 N   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.1100   -3.2797    0.0000 O   0  0
    8.8096   -4.0274    0.0000 C   0  0
    8.8075   -5.5274    0.0000 O   0  0
    7.5114   -3.2743    0.0000 C   0  0
    7.5114   -1.7743    0.0000 C   0  0
    6.2124   -1.0243    0.0000 C   0  0
    4.9133   -1.7743    0.0000 C   0  0
    4.9133   -3.2743    0.0000 C   0  0
    6.2124   -4.0243    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
  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 19  1  0
 19 20  2  0
 20  6  1  0
 20  9  1  0
 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14926

> <plate>
PLATE 008

> <well>
C10

> <supplier_cmpd_name>
Rizatriptan benzoate

> <ctcr_id>
2902

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.OC(=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AKOS015855933,AB07521,"Rizatriptan benzoate",145202-66-0,145202660,Maxalt,"Rizatriptan (benzoate)",Maxalt-MLT,MaxaltMLT,"MK 462",MK-462,MK462,MK-0462,MK0462,UNII-WR978S7QHH,UNIIWR978S7QHH,WR978S7QHH,
"Rizatriptan Benzoate (Maxalt)","MK 0462","Rizatriptan-d6 Benzoate","Rizatriptand6 Benzoate","L 705126",L,T1512,SAM001246615,1505189,CPD000525252,"RIZATRIPTAN BENZOATE"}

> <pdid>

> <targets>
{}

> <classes>
{antimigraine,"5HT-1B/1D agonist"}

> <pubchem_cids>
{77997}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 25  0  0  0  0            999 V2000
    3.8805   -1.4410    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
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -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 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
    0.3114   -2.9665    0.0000 C   0  0
   -0.5701   -4.1788    0.0000 C   0  0
    0.0400   -5.5491    0.0000 C   0  0
    1.5318   -5.7059    0.0000 C   0  0
    2.4135   -4.4923    0.0000 C   0  0
    1.8032   -3.1233    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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16  3  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  2  1  0
 22 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14927

> <plate>
PLATE 008

> <well>
C11

> <supplier_cmpd_name>
Ondansetron hydrochloride

> <ctcr_id>
7076

> <supplier_cmpd_id>
.

> <smiles>
Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14

> <pd_targets>
{HTR3A,HTR3B,HTR2C,HTR4,CCKBR,KCNH2,HTR3C,HTR3D,HTR3E,OPRM1,CHRNA7,HTR1D,HTR2A,HTR2B,CHRM1,SIGMAR1,CHRNA4,CHRNB2,CYP3A4,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG
1,GABRG2,GABRG3,GABRP,GABRQ,HTR1B,CHRNA3,CHRNB4,SLC47A2,SLC22A1,SLC22A2,SLC47A1,SLC22A3,HTR1A}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Enzyme,Transporter,"Ligand-gated ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Cytochrome P450","Electrochemical transporter","5HT3
 receptor","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Potassium channels","Nicotinic acetylcholine receptor","Cytochrome P450 family 3","GABA-A receptor","SLC superf
amily of solute carriers","Monoamine receptor","Short peptide receptor (family A GPCR)","Voltage-gated potassium channel","Nicotinic acetylcholine receptor alpha subunit","Cytochrome P450 family 3A","
SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Serotonin receptor","Cholecystokinin receptor","Opioid receptor","Acetylcholine rec
eptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets",Enzymes,Transporters,"Ligand-gated ion channels","G protein-coupled receptors","Voltage-gated ion channels","Sigma receptors","Cytochrome P450","SLC s
uperfamily of solute carriers","5-HT<sub>3</sub> receptors","5-Hydroxytryptamine receptors","Cholecystokinin receptors","Potassium channels","Opioid receptors","Nicotinic acetylcholine receptors","Ace
tylcholine receptors (muscarinic)","CYP3 family","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Voltage-gated potassium channels"
,"Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction",Disease,"Muscle contraction",Metabolism,"Transport of small molecules","Transmission across Chemical Synapses","Signaling by GPCR","Infectious disease","Cardia
c conduction","Metabolism of lipids","SLC-mediated transmembrane transport","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Leishmania infection","GPCR downstr
eam signalling","Phase 3 - rapid repolarisation","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions and amine com
pounds","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","G alpha (q) signalling events","G alpha (i) signalling events","Acetylcholine binding and downstream events","
Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Organic cation/anion/zwitterion transport","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasi
te infection","Gastrin-CREB signalling pathway via PKC and MAPK","Opioid Signalling","Postsynaptic nicotinic acetylcholine receptors","Biosynthesis of maresins","Organic cation transport","Serotonin r
eceptors","ADORA2B mediated anti-inflammatory cytokines production","G-protein activation","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Muscarinic acetylcholine receptors
","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HTR3A,HTR3B}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{ondansetron,99614-02-5,99614025,Zofran,Zudan,Zophren,Zuplenz,"9-methyl-3-((2-methylimidazol-1-yl)methyl)-2,3-dihydro-1H-carbazol-4-one","9methyl3((2methylimidazol1yl)methyl)2,3dihydro1Hcarbazol4one",
116002-70-1,116002701,"GR 38032X","GR 38032",CHEBI:7773,99614-01-4,99614014,NCGC00179341-02,NCGC0017934102,DSSTox_CID_3393,DSSToxCID3393,DSSTox-CID-3393,"DSSTox CID 3393",DSSTox_RID_77011,DSSToxRID770
11,DSSTox-RID-77011,"DSSTox RID 77011",DSSTox_GS,DSSToxGS,DSSTox-GS,"DSSTox GS",T1478,SAM002589958,"Ondansetron hydrochloride",CPD001307702}

> <pdid>
PD002938

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4595}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 30  0  0  0  0            999 V2000
   10.9237    0.4742    0.0000 H   0  3
    8.4237    0.4742    0.0000 Cl  0  5
    5.9232   -5.0458    0.0000 C   0  0
    5.0802   -3.8051    0.0000 N   0  0
    5.8323   -2.5073    0.0000 C   0  0
    5.2865   -1.1101    0.0000 C   0  0
    3.8538   -0.6657    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.4987   -3.0043    0.0000 C   0  0
    3.5966   -4.0263    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 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    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 Cl  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 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
  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  4  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
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 13 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 11  1  0
 28 29  2  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14928

> <plate>
PLATE 008

> <well>
D2

> <supplier_cmpd_name>
Azelastine hydrochloride

> <ctcr_id>
6774

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O

> <pd_targets>
{LMNA,CYP3A4,CYP2D6,ADRA1B,ADRA1A,KCNH2,HRH1,CACNA1C,HRH3,HTR2B,ABCB1,CHRM1,HTR2C,HRH2,PLA2G1B,LTC4S}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Membrane receptor","Ion channel",Transporter,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel","Primary active transporter",Hydrolase
,Lyase,"Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated calcium channel","ATP-binding cassette","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2D","Monoamine receptor","Voltage-gated potassium channel","ABCB subfamily","Cytochrome P450 3A4","Cytochrome P450 2D6","Adrenergic receptor","Histamine receptor","Serot
onin receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","ATP-binding cassette transporter family","Glycerophospholipid turnover","Ei
cosanoid turnover","CYP3 family","CYP2 family: drug metabolising subset",Adrenoceptors,"Potassium channels","Histamine receptors","Voltage-gated calcium channels","5-Hydroxytryptamine receptors","ABCB
 subfamily","Acetylcholine receptors (muscarinic)","Phospholipase A<sub>2</sub>","Leukotriene and lipoxin metabolism","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Signal Transduction","Muscle contraction","Developmental Biology",Disease,Mitotic,"Metabolism of lipids","Biological oxidations","Signaling by GPCR","Cardiac conduction","Ner
vous system development","Abacavir transport and metabolism","Infectious disease","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR
 ligand binding","Phase 3 - rapid repolarisation","Axon guidance","Abacavir transmembrane transport","Leishmania infection","Phospholipid metabolism","Mitotic Metaphase and Anaphase","Biosynthesis of 
DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Leishmania parasite growth and survival","Glycerophosph
olipid biosynthesis","Mitotic Anaphase","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","NCAM1 interactions","Anti-inflammatory response favouring Leishmania parasite infection
","Acyl chain remodelling of PC","Biosynthesis of DHA-derived sulfido conjugates","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","CYP2E1 reactions",Adrenoceptors,"Histamine rec
eptors","Serotonin receptors","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin conjugates in tissue regeneration (MCTR)","Initiat
ion of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{"AZELASTINE HYDROCHLORIDE","AZELASTINE HCl",79307-93-0,79307930,Astelin,Optivar,Allergodil,Rhinolast,Azeptin,"Azelastine (hydrochloride)",Astepro,Optilast,W-2979M,W2979M,A-5610,A5610,E-0659,E0659,379
32-96-0,37932960,CHEBI:2951,MFCD00242783,NCGC00095173-01,NCGC0009517301,DSSTox_CID_25945,DSSToxCID25945,DSSTox-CID-25945,"DSSTox CID 25945",DSSTox_RID_81,DSSToxRID81,DSSTox-RID-81,"DSSTox RID 81",T021
1L,S2552,SAM001246645,1505340,Prestw-1130,"Azelastine hydrochloride","Azelastine HCl",CPD000469183}

> <pdid>
PD009611

> <targets>
{Histamine Receptor,SARS-CoV}

> <classes>
{H1 antihistamine (nonsedating),leucotriene synthesis blocker,Neuronal Signaling,Anti-infection,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{54360,50986914}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 34  0  0  0  0            999 V2000
    3.8926   -3.7566    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
   -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
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.9887    2.9364    0.0000 Cl  0  0
  -10.3907    2.9543    0.0000 C   0  0
   -9.0969    3.7133    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.6736    0.6938    0.0000 F   0  0
   -9.0759    0.7130    0.0000 F   0  0
  -10.3692   -0.0464    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -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  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  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
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32  5  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14929

> <plate>
PLATE 008

> <well>
D3

> <supplier_cmpd_name>
Sorafenib

> <ctcr_id>
6031

> <supplier_cmpd_id>
.

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

> <pd_targets>
{EPHA6,RAF1,MKNK2,EPHA5,FLT4,FLT3,MAPK12,HTR7,BRAF,CSF1R,CDK17,CDK14,AURKA,AXL,CAMK2B,RET,FGR,MAP2K5,ARAF,KDR,CDK8,KIT,MAPK14,FRK,EPHA8,ABL2,EPHA4,SLK,FGFR1,RIPK2,NTRK1,STK36,LCK,MAPK13,STK33,TNNI3K,D
DR2,LYN,AURKC,TAOK3,PDGFRB,MYLK3,ABL1,STK10,CLK1,TTK,MAPK15,CIT,TEK,HTR6,CDK7,SRMS,MINK1,KMT2A,MEN1,FGFR2,EPHA2,FGFR3,TAOK1,CDK19,DDR1,EPHB4,FLT1,MYLK2,CDK2,HIPK2,MAPK11,EPHA7,MAP4K5,LIMK1,MAPK9,HIPK4
,EPHA3,MKNK1,SRPK1,TNK1,AURKB,CDKL2,CDKL3,HIPK1,CCNC,MAPK1,EGFR,TGFBR2,HTR2B,CDK5,MAP3K20,MAP4K4,PDGFRA,TIE1,RPS6KA6,FYN,EPHB1,EPHB2,NTRK2,TNIK,NTRK3,MUSK,HIPK3,EPHA1,IRAK1,RORC,MERTK,EPHB6,NLK,MAPK3,
DYRK3,CDK3,NTSR1,RPS6KB1,PLK2,MAP3K7,LIMK2,HCK,HTR2C,CDK15,HTR2A,EPHX2,PLK4,MAP4K1,CDPK1,HTR5A,MYO3B,ABCB11,CSNK1A1,MAP3K19,MET,TAOK2,CSK,JAK3,BLK,RIPK1,CCNA2,HTR1A,SRC,GSK3B,INSR,CA7,CYP19A1,MAP2K1,R
IPK3,PAX8,LMP1,MC4R}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein",Transporter,Kinase,"Family A G protein-coupled receptor",Reader,"Nuclear receptor",Protease,"Primary ac
tive transporter",Lyase,"Cytochrome P450","Protein Kinase","Small molecule receptor (family A GPCR)",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Serine prote
ase","ATP-binding cassette","Cytochrome P450 family 19","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Other protein
 kinase group","STE protein kinase group","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Serine protease SC clan","ABCB subfamily",
"CK1 protein kinase group","Cytochrome P450 family 19A","Tyrosine protein kinase Eph family","TKL protein kinase RAF family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase VEGFR family"
,"Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Serotonin receptor","CMGC protein kinase CDK family","Other protein kinase AUR family","Tyrosine protein kinase Axl family","
CAMK protein kinase CAMK2 family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","STE protein kinase ST
E20 family","Tyrosine protein kinase FGFR family","TKL protein kinase RIPK family","Tyrosine protein kinase Trk family","Other protein kinase ULK family","CAMK protein kinase unique family","TKL prote
in kinase MLK family","Tyrosine protein kinase DDR family","CAMK protein kinase MLCK family","CMGC protein kinase CLK family","Other protein kinase TTK family","AGC protein kinase DMPK family","Tyrosi
ne protein kinase Tie family","CMGC protein kinase DYRK family","TKL protein kinase LISK family","CMGC protein kinase SRPK family","Tyrosine protein kinase Ack family","CMGC protein kinase CDKL family
","Tyrosine protein kinase EGFR family","TKL protein kinase STKR family","AGC protein kinase RSK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Nuclear hormone recepto
r subfamily 1 group F member 3","Neurotensin receptor","Other protein kinase PLK family","Serine protease S33 family","CK1 protein kinase CK1 family","STE protein kinase STE11 family","Tyrosine protei
n kinase Met family","Tyrosine protein kinase Csk family","Tyrosine protein kinase JakA family","CMGC protein kinase GSK family","Tyrosine protein kinase InsR family","Cytochrome P450 19A1","Melanocor
tin receptor","CAMK protein kinase MNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase PFTAIRE","CMGC protein kinase CDK8 subfamily","STE protein kina
se SLK subfamily","TKL protein kinase HH498 subfamily","STE protein kinase TAO subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase Srm","STE pr
otein kinase MSN subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase JNK su
bfamily","CMGC protein kinase ERK1","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","Tyrosine prot
ein kinase SrcA","CMGC protein kinase nmo subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase p70 subfamily","Other protein kinase PLK2","TKL protein kinase TAK1 subfamily","STE prote
in kinase NinaC subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"ATP-binding cassette transporter family","Carbonic an
hydrases","Cytochrome P450","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","STE: Homologs of ye
ast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","1F. Retinoic acid-related orphans","Neurotensin receptors","ABCB subfamily","CK1: Casein kinase 1",CYP11,CYP1
7,CYP19,"CYP20 and CYP21 families","Melanocortin receptors","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","Mitogen-activated protein kinases (MAP k
inases)","Cyclin-dependent kinase (CDK) family","Other protein kinases","CAMK2 family","STE7 family","STE20 family","CAMK-unique family","Myosin Light Chain Kinase (MLCK) family","CLK family","DMPK fa
mily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","SRPK family","Cyclin-dependent kinase-like (CDKL) family","RSK family","Casein kinase 1 (CK1) family","Glycogen sy
nthase kinase (GSK) family","Receptor tyrosine kinases (RTKs)","RAF family","MKN subfamily","p38 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","CDK8
 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Unc-51-like kinase (ULK) family","Mixed Lineage Kinase (MLK) family","TAO subfamily","TTK family","Erk7 subfamily","Oth
er DMPK family kinases","CDK7 subfamily","MSN subfamily","CDK1 subfamily","HIPK subfamily","KHS subfamily","LIM domain kinase (LISK) family","JNK subfamily","ERK subfamily","Receptor serine/threonine 
kinase (RSTK) family","CDK5 subfamily","RSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","nmo subfamily","Dyrk2 subfamily","p70 subfamily","Polo-like kinase (PLK) family","NinaC
 subfamily","STE20 subfamily","GSK subfamily","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 r
eceptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: RET","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RT
Ks: Neurotrophin receptor/Trk family","HH498 subfamily","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","LIMK subfamily","Ack family","Type I RTKs
: ErbB (epidermal growth factor) receptor family","Type II receptor serine/threonine kinases","MLK subfamily","Type IX RTKs: MuSK","TAK1 subfamily","Type X RTKs: HGF (hepatocyte growth factor) recepto
r family","Csk family","Janus kinase (JakA) family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Immune System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle",Metabolism,Hemostasis,"Nervous system development","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Transm
ission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Intracellular signaling by second messengers","Non-integrin 
membrane-ECM interactions","Signaling by Rho GTPases","Signaling by Non-Receptor Tyrosine Kinases","Cellular responses to stress",Mitotic,"Metabolism of lipids","Signaling by GPCR","ECM proteoglycans"
,"Cell surface interactions at the vascular wall","Signaling by WNT","MTOR signalling","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","Biological oxidations","Axon guid
ance","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by Insulin receptor","Signaling by NTRKs","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and postsynapt
ic signal transmission","Oncogenic MAPK signaling","Signaling by NOTCH1 in Cancer","Signaling by KIT in disease","Toll-like Receptor Cascades","PIP3 activates AKT signaling","Signaling by FGFR in dise
ase","HIV Infection","Neutrophil degranulation","RHO GTPase Effectors","Signaling by PTK6","Cellular Senescence","M Phase","Regulation of lipid metabolism by PPARalpha","Signaling by FGFR","GPCR downs
tream signalling","Signaling by TGF-beta Receptor Complex in Cancer","GPCR ligand binding","Signaling by PDGFR in disease","Beta-catenin independent WNT signaling","mTORC1-mediated signalling","Biosyn
thesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Metabolism of steroids","Signaling by WNT in cancer","Signaling by Interleukins","SARS-CoV Infections","Phase I - Functio
nalization of compounds","EPH-Ephrin signaling","RAF/MAP kinase cascade","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Signaling by NTRK1 (TRKA)","Leishmania parasite grow
th and survival","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","RET signaling","Signaling by 
RAS mutants","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Drug resistance of KIT mutants","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation","Signaling by ROBO receptors","Signaling by
 FGFR1 in disease","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Parasite infection","RHO GTPases activate CIT","HIV Life Cycle","PTK6 Down-Regulation","Oxidative S
tress Induced Senescence","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","PPARA activates gene expression","Semaphorin interactions","Signaling by FGF
R4","G alpha (q) signalling events","Loss of Function of SMAD2/3 in Cancer","Class A/1 (Rhodopsin-like receptors)","Drug resistance of PDGFR mutants","Signaling by NTRK3 (TRKC)","Transcriptional regul
ation by RUNX3","Ca2+ pathway","Toll Like Receptor 4 (TLR4) Cascade","Biosynthesis of DHA-derived SPMs","G2/M Transition","Bile acid and bile salt metabolism","Signaling by AMER1 mutants","Interleukin
-2 family signaling","Transcriptional regulation by RUNX1","SARS-CoV-1 Infection","Cytochrome P450 - arranged by substrate type","EPHA-mediated growth cone collapse","Negative regulation of MAPK pathw
ay","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activ
ity","Post NMDA receptor activation events","Signalling to ERK5","Signaling downstream of RAS mutants","VEGFR2 mediated cell proliferation","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","D
asatinib-resistant KIT mutants","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Role of ABL in ROBO-SLIT signaling","FGFR1 mutant receptor activation","The ro
le of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Late Phase of HIV Life Cycle","FGFR2 mutant receptor activation","S
ignaling by FGFR3 point mutants in cancer","Mitotic Anaphase","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Negative regulation of FGFR4 signaling","Gastrin-CREB signalling pathw
ay via PKC and MAPK","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Amine ligand-binding receptors","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Activated NTRK3 signals throu
gh PI3K","RUNX3 Regulates Immune Response and Cell Migration","Peptide ligand-binding receptors","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Centrosome maturation","Synthesis of bile 
acids and bile salts","Truncations of AMER1 destabilize the destruction complex","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","SARS-CoV-1 Genome Replic
ation and Transcription","Endogenous sterols","Negative feedback regulation of MAPK pathway","PI3K Cascade","Signalling to RAS","ADORA2B mediated anti-inflammatory cytokines production","Prolonged ERK
 activation events","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FCGR3A-mediated IL10 synthesis","MAP kinas
e activation","Signaling by activated point mutants of FGFR1","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Transcrip
tion of the HIV genome","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","Separation of Sister Chromatids","Regulation of TP53 Expression and Degradation","Sema4D induced cell mig
ration and growth-cone collapse","Spry regulation of FGF signaling","EGFR Transactivation by Gastrin","Serotonin receptors","Nef and signal transduction","NGF-independant TRKA activation","CD163 media
ting an anti-inflammatory response","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Synthesis of bile acids and bile sal
ts via 7alpha-hydroxycholesterol","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","p38MAPK events","ARMS-mediated activation","Ras activation upon 
Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","HIV Transcription Elongation
","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","RSK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes
","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongatio
n complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{BRAF,DDR2,FGFR1,FLT1,FLT3,FLT4,KDR,KIT,PDGFRB,RAF1,RET}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAF inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"AY 43900",Sorafenib,284461-73-0,284461730,Nexavar,"BAY 43-9006","BAY 439006",UNII-9ZOQ3TZI87,UNII9ZOQ3TZI87,"Sorafenib free base","284461-73-0 (free base)","284461730 (free base)",100012-18-8,100012
188,BAY-43-9006,BAY439006,9ZOQ3TZI87,CHEMBL1336,DTXSID7041128,CHEBI:50924,MFCD06411450,"Sorafenib (Nexavar)","Donafenib (Sorafenib D3)",T0093L,747971,10009644,S7397,"NSC 747971",sorafenib,"Sorafenib T
osylate",SORAFENIB,"Sorafenib tosylate"}

> <pdid>
PD003493

> <targets>
{B-Raf,PDGFR,Raf,RAF,KIT,VEGFR2/3,Apoptosis,Autophagy,Ferroptosis,FLT3,VEGFR}

> <classes>
{Raf/PDGF/VEGFR inhibitor,Apoptosis,Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{216239}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 C   0  0
   -1.2990    0.7500    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
   -2.5981    1.5000    0.0000 Cl  0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -0.7536    5.2860    0.0000 N   0  0
    0.7463    5.2884    0.0000 N   0  0
    1.2121    3.8625    0.0000 N   0  0
    2.6351    3.3939    0.0000 C   0  0
    3.7552    4.3929    0.0000 C   0  0
    5.1806    3.9257    0.0000 C   0  0
    6.2979    4.9265    0.0000 N   0  0
    5.9899    6.3945    0.0000 C   0  0
    4.5645    6.8618    0.0000 C   0  0
    3.4472    5.8610    0.0000 C   0  0
    8.7979    2.6807    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
  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  9  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14930

> <plate>
PLATE 008

> <well>
D4

> <supplier_cmpd_name>
A-438079 hydrochloride

> <ctcr_id>
12832

> <supplier_cmpd_id>
.

> <smiles>
c1cc(c(c(c1)Cl)Cl)c1nnnn1Cc1cnccc1.Cl

> <pd_targets>
{P2RX7}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
{P2RX7}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{"438079 HYDROCHLORID","A 438079 hydrochloride",899431-18-6,899431186,"A 438079 (hydrochloride)",899507-36-9,899507369,"A-438079 HCl","A438079 HCl","3-((5-(2,3-DICHLOROPHENYL)-1H-TETRAZOL-1-YL)METHYL)
PYRIDINE HYDROCHLORIDE","3((5(2,3DICHLOROPHENYL)1HTETRAZOL1YL)METHYL)PYRIDINE HYDROCHLORIDE",3-((5-(2,3((5(2,3-dichlorophenyl)tetrazol-1-yl)methyl)pyridine;hydroc,3dichlorophenyl)tetrazol1yl)methyl)py
ridine;hydroc,T2673,"A-438079 hydrochloride"}

> <pdid>
PD012570

> <targets>
{P2X7}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11688742}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 31  0  0  1  0            999 V2000
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   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 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
    4.5246   -7.2506    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
   -0.3115    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 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.6928    4.0817    0.0000 C   0  0  2  0  0  0
    0.2491    5.5022    0.0000 O   0  0
    1.4855    6.3515    0.0000 C   0  0  1  0  0  0
    2.6753    5.4380    0.0000 C   0  0  2  0  0  0
    2.1742    4.0242    0.0000 C   0  0  1  0  0  0
    3.0158    2.7826    0.0000 O   0  0
    4.1136    5.8637    0.0000 O   0  0
    1.5220    7.8493    0.0000 C   0  0
    0.2421    8.6315    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 17 19  1  0
 20 13  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  1
 23 26  1  1
 22 27  1  6
 27 28  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14931

> <plate>
PLATE 008

> <well>
D5

> <supplier_cmpd_name>
Regadenoson

> <ctcr_id>
11195

> <supplier_cmpd_id>
.

> <smiles>
n1(ncc(c1)C(=O)NC)c1nc2n(cnc2c(n1)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

> <pd_targets>
{ADORA2B,ADORA2A,ADORA1,ADORA3}

> <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,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{Regadenoson,313348-27-5,313348275,Lexiscan,Rapiscan,UNII-7AXV542LZ4,UNII7AXV542LZ4,CVT-3146,CVT3146,7AXV542LZ4,CHEMBL317052,2-(4-((Methylamino)carbonyl)-1H-pyrazol-1-yl)adenosine,2(4((Methylamino)car
bonyl)1Hpyrazol1yl)adenosine,"Adenosine, 2-(4-((methylamino)carbonyl)-1H-pyrazol-1-yl)-","Adenosine, 2(4((methylamino)carbonyl)1Hpyrazol1yl)","Lexiscan (TN)","CVT 3146",Regadenos,T2671}

> <pdid>
PD009316

> <targets>
{A2A}

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

> <pubchem_cids>
{219024}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
   -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 C   0  0
   -2.5205    6.1100    0.0000 O   0  0
   -2.0570    7.5366    0.0000 C   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -0.0935    6.1100    0.0000 C   0  0
   -2.9392    8.7507    0.0000 C   0  0
   -4.4335    8.7059    0.0000 C   0  0
   -5.2214    9.9823    0.0000 C   0  0
   -4.5099   11.3028    0.0000 C   0  0
   -5.2978   12.5792    0.0000 Cl  0  0
   -3.0106   11.3469    0.0000 C   0  0
   -2.2227   10.0705    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   -3.0031    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  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
 12 13  1  0
 13  9  2  0
 11 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  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  3  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14932

> <plate>
PLATE 008

> <well>
D6

> <supplier_cmpd_name>
A-803467

> <ctcr_id>
3533

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(NC(=O)c2oc(cc2)c3ccc(Cl)cc3)cc(OC)c1

> <pd_targets>
{SCN10A,CNR1,HTR2A,ADORA2A,SCN5A,HTR1A,SCN3A,SCN2A,ADORA3,SCN9A,OPRM1}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Voltage-gated ion channel","Family A G protein-coupled receptor","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Peptide receptor (family 
A GPCR)","Lipid-like ligand receptor (family A GPCR)","Monoamine receptor","Nucleotide-like receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Cannabinoid receptor","Serotonin recepto
r","Adenosine receptor","Dopamine receptor","Opioid receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","G protein-coupled receptors","Voltage-gated sodium channels","Cannabinoid receptors","5-Hydroxytryptamine receptors","Adenosine receptors","Dopa
mine receptors","Opioid receptors"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Nervous system development","Signaling by GPCR","Infectious disease","Axon guidance","GPCR downstream signalling","GPCR ligand binding","Leishma
nia infection","L1CAM interactions","G alpha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Interaction between L1 and Ankyrins","Amine ligand
-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Opioid Signalling","Serotonin receptors","ADORA2B mediated anti-infla
mmatory cytokines production","Adenosine P1 receptors","G-protein activation"}

> <broad_targets>
{SCN10A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{80346,A-803467,A803467,944261-79-4,944261794,"A 803467","5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide","5(4chlorophenyl)N(3,5dimethoxyphenyl)furan2carboxamide","5-(4-CHLOROPHENYL)-N-
(3,5-DIMETHOXYPHENYL)-2-FURANCARBOXAMIDE","5(4CHLOROPHENYL)N(3,5DIMETHOXYPHENYL)2FURANCARBOXAMIDE",UNII-339LBH1395,UNII339LBH1395,C19H16ClNO4,CHEMBL250699,MFCD10574689,339LBH1395,944261-74-9,944261749
,c,T2024,S2785}

> <pdid>
PD010573

> <targets>
{"Sodium Channel"}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{16038374}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14933

> <plate>
PLATE 008

> <well>
D7

> <supplier_cmpd_name>
TAK-063

> <ctcr_id>
11731

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 26  0  0  0  0            999 V2000
    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 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
   -7.7884   -1.5181    0.0000 F   0  0
    1.2948   -3.7516    0.0000 O   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
    7.7905   -6.0071    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  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
  2 18  1  0
  1 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  1  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14934

> <plate>
PLATE 008

> <well>
D8

> <supplier_cmpd_name>
Eliprodil

> <ctcr_id>
12718

> <supplier_cmpd_id>
.

> <smiles>
c1(C(CN2CCC(CC2)Cc2ccc(cc2)F)O)ccc(cc1)Cl

> <pd_targets>
{TSHR,GMNN,ADRA1A,ADRA1B,ADRA1D,NFKB1,CYP3A4,GRIN2C,ALOX15,NPSR1,CHRM1,THPO,TP53,IMPA1,BLM,FTL,GRIN2B,GRIN1,GRIN2A,MTOR}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Ion channel","Other cytosolic protein",Enzyme,"Transcription factor","Family A G protein-coupled receptor","Ligand-gated ion channel","Cytochrome P450",Oxi
doreductase,Hydrolase,Kinase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Ionotropic glutamate receptor","Cytochrome P450 family 3","Protein Kinase","Glycohormone rece
ptor","Monoamine receptor","NMDA receptor","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Adrenergic receptor","Cytochrome P450 3A4","Neuropeptid
e receptor","Acetylcholine receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Eicosanoid turnover","Inositol phosphate turnover","Kinases (EC 2.7.x.x)","Glycoprotein h
ormone receptors","CYP3 family","Ionotropic glutamate receptors",Lipoxygenases,"Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","Inositol monophosphatase",Atypical,"Phosphatidyl inosit
ol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Immune System",Metabolism,"Neuronal System","Signal Transduction",Hemostasis,"DNA Repair","Vesicle-mediated transport","Gene expression (Transcription)","Infectious disease",Mit
otic,"Cytokine Signaling in Immune system","Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints"
,"Inositol phosphate metabolism","DNA Double-Strand Break Repair","Membrane Trafficking","RNA Polymerase II Transcription","Leishmania infection","Mitotic G1 phase and G1/S transition","Signaling by I
nterleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Platelet Aggregation (Plug Formation)"
,"G1/S DNA Damage Checkpoints","Synthesis of IP2",IP,"and Ins in the cytosol","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Leishmania parasite grow
th and survival","G1/S Transition","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Transcri
ptional Regulation by TP53","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Interleukin-1 signaling","Biosynthesis of maresins","Post 
NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","HDR through Homologous Recombination (HRR)","Regulation of TP53 
Activity","ADORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Long-term potentiation","Biosynthesis of DPAn-3-de
rived protectins and resolvins","Muscarinic acetylcholine receptors","Stabilization of p53","Homologous DNA Pairing and Strand Exchange","CREB1 phosphorylation through NMDA receptor-mediated activatio
n of RAS signaling","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Ras activation 
upon Ca2+ influx through NMDA receptor","Regulation of TP53 Degradation"}

> <broad_targets>
{GRIN1,GRIN2B}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{Eliprodil,119431-25-3,119431253,SL-820715,SL820715,CHEMBL28564,"SL 820715",alpha-(4-Chlorophenyl)-4-((4-fluorophenyl)methyl)-1-piperidineethanol,alpha(4Chlorophenyl)4((4fluorophenyl)methyl)1piperidin
eethanol,MFCD00866651,NCGC00092329-02,NCGC0009232902,DSSTox_CID_25744,DSSToxCID25744,DSSTox-CID-25744,"DSSTox CID 25744",DSSTox_RID_81089,DSSToxRID81089,DSSTox-RID-81089,"DSSTox RID 81089",DSSTox_GSID
_45744,DSSToxGSID45744,DSSTox-GSID-45744,"DSSTox GSID 45744","Eliprodil (INN)",1-(4-Chlorophenyl)-2,1(4Chlorophenyl)2,T1751}

> <pdid>
PD002738

> <targets>
{NR2B-NMDA,iGluR}

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

> <pubchem_cids>
{60703}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 16  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 C   0  0
   -3.8985   -2.2508    0.0000 C   0  0
   -5.1983   -3.0013    0.0000 C   0  0
   -5.1983   -4.5013    0.0000 C   0  0
   -6.4973   -5.2513    0.0000 C   0  0
   -7.7964   -4.5013    0.0000 C   0  0
   -7.7964   -3.0013    0.0000 C   0  0
   -6.4973   -2.2513    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  3  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14935

> <plate>
PLATE 008

> <well>
D9

> <supplier_cmpd_name>
MPEP hydrochloride

> <ctcr_id>
1135

> <supplier_cmpd_id>
.

> <smiles>
Cc1cccc(n1)C#Cc2ccccc2

> <pd_targets>
{THPO,SMN1,TGR,NPC1,AMPC,RAB9A,LMNA,FTL,PMP22,GRM1,GRM5,PYK,RORC,CHRM1,FFP,TP53,CYP3A4,MAOA,GRM4,GRIN2B,KMT2A,MEN1,ALOX15,CYP2C9,ALDH1A1,HPGD,PKM,CYP1A2,CYP2D6,KDM4E,CYP2C19}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator",Enzyme,Transporter,"Other nuclear protein","Membrane receptor","Transcription factor","Ion channel",Reader,Hydrolase,"Family C G protein-coupled receptor
",Transferase,"Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,"Ligand-gated ion channel",Eraser,"Methyl-lysine/arginine binding protein","Small molecule recep
tor (family C GPCR)","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Ionotropic glutamate receptor",Bromodomain,"Cytochrome P450 family 2",
"Cytochrome P450 family 1","Lysine demethylase","Tudor domain","Neurotransmitter receptor (family C GPCR)","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Cytochrome P450 family 3
A","NMDA receptor","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Jumonji domain-containing","Metabotropic glutamate receptor","Nuclear hormone receptor subfamily
 1 group F member 3","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 2C19"}

> <pathway_chembl>
{Transporters,Receptors,Enzymes,"Ion channels","SLC superfamily of solute carriers","G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Catecholamine turnover","Ligand-gated i
on channels","Eicosanoid turnover","2.7.1.40 Pyruvate kinases","Chromatin modifying enzymes","SLC65 NPC-type cholesterol transporters","Metabotropic glutamate receptors","1F. Retinoic acid-related orp
hans","Acetylcholine receptors (muscarinic)","CYP3 family","Ionotropic glutamate receptors",Lipoxygenases,"CYP2 family: drug metabolising subset","Prostaglandin synthases","CYP1 family","1.14.11.- His
tone demethylases"}

> <pathway_reactome>
{Hemostasis,"Metabolism of RNA","Transport of small molecules","Signal Transduction","Cell Cycle","Vesicle-mediated transport","Developmental Biology","Gene expression (Transcription)",Metabolism,"Neu
ronal System","Platelet activation","signaling and aggregation","Metabolism of non-coding RNA","Plasma lipoprotein assembly",remodeling,"and clearance","Signaling by Rho GTPases",Mitotic,"Membrane Tra
fficking","Nervous system development","Signaling by GPCR","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synap
ses","Metabolism of carbohydrates","Platelet Aggregation (Plug Formation)","snRNP Assembly","Plasma lipoprotein clearance","Rho GTPase cycle","M Phase","trans-Golgi Network Vesicle Budding","EGR2 and 
SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","Generic Transcription Pathway","GPCR ligand binding","G1/S DNA Damage Checkpoints","Biosynthesis of specialized pro
resolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Glucose metabolism","LDL clearance","RHOBTB GTPase Cycle","Mit
otic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","G alpha (q) signalling events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA 
damage checkpoint","Biosynthesis of DHA-derived SPMs","Amine Oxidase reactions","G alpha (i) signalling events","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs
","Cytochrome P450 - arranged by substrate type","Ethanol oxidation",Glycolysis,"RHOBTB3 ATPase cycle","Mitotic Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Amine ligand-binding rec
eptors","p53-Dependent G1 DNA Damage Response","Biosynthesis of maresins","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Post NMDA receptor activation events","Biosynthesi
s of DPAn-3 SPMs",Xenobiotics,"Biosynthesis of D-series resolvins","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Stabilization of p53","Biosynthesis of maresin-like SPMs","C
REB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Biosynthesis of DPAn-3-derived protectins and resolvins","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or 
N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{GRM1,GRM4,GRM5}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{MPEP,2-Methyl-6-(phenylethynyl)pyridine,2Methyl6(phenylethynyl)pyridine,96206-92-7,96206927,6-Methyl-2-(phenylethynyl)pyridine,6Methyl2(phenylethynyl)pyridine,2-methyl-6-(2-phenylethynyl)pyridine,2me
thyl6(2phenylethynyl)pyridine,UNII-7VC0YVI27Y,UNII7VC0YVI27Y,"Pyridine, 2-methyl-6-(phenylethynyl)-","Pyridine, 2methyl6(phenylethynyl)",7VC0YVI27Y,CHEMBL66654,CHEBI:64159,2-methyl-6-(phenylethynyl)-p
yridine,2methyl6(phenylethynyl)pyridine,T2497,S2809,"MPEP hydrochloride"}

> <pdid>
PD010561

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{3025961}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 34  0  0  0  0            999 V2000
   -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
   -1.2966  -10.5966    0.0000 C   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
   -6.2372  -12.2010    0.0000 O   0  0
   -6.6985  -10.7737    0.0000 C   0  0
   -5.3133  -15.0561    0.0000 O   0  0
   -6.7801  -14.7419    0.0000 C   0  0
   -2.3729  -15.6816    0.0000 O   0  0
   -0.9053  -15.9916    0.0000 C   0  0
   -1.2256   -6.6258    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 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    2.5524   -4.4208    0.0000 C   0  0
    1.8032   -5.7203    0.0000 F   0  0
    4.0524   -4.4203    0.0000 F   0  0
    3.3030   -5.7195    0.0000 F   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
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
  1 17  1  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 26  2  0
 26 27  1  0
 27 28  2  0
 28 20  1  0
 28 23  1  0
 21 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14936

> <plate>
PLATE 008

> <well>
D10

> <supplier_cmpd_name>
TG6-10-1

> <ctcr_id>
12050

> <supplier_cmpd_id>
.

> <smiles>
C(=O)(/C=C/c1cc(c(c(c1)OC)OC)OC)NCCn1c(cc2ccccc12)C(F)(F)F

> <pd_targets>
{HTR2B,HTR2A}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{G610,TG6-10-1,TG6101,1415716-58-3,1415716583,CHEMBL3264204,BCP16857,EX-A2407,EXA2407,BDBM50016950,MFCD29472234,NSC792867,ZINC169347551,CS-4637,CS4637,NSC-792867,NCGC00484068-01,NCGC0048406801,AS-5599
3,AS55993,HY-16978,HY16978,A15968,T2428}

> <pdid>
PD012390

> <targets>
{5-HT2B}

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

> <pubchem_cids>
{71499384}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 38 41  0  0  0  0            999 V2000
    7.4124    2.9951    0.0000 C   0  0
    5.9880    2.5249    0.0000 C   0  0
    5.6819    1.0557    0.0000 C   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   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
    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
   -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
   -7.7884   -1.5181    0.0000 Cl  0  0
    4.8092   -4.6676    0.0000 C   0  0
    6.2798   -4.9368    0.0000 C   0  0
    6.7829   -6.3499    0.0000 C   0  0
    5.8106   -7.4921    0.0000 C   0  0
    4.3352   -7.2212    0.0000 C   0  0
    3.8322   -5.8080    0.0000 C   0  0
    6.3110   -8.9071    0.0000 O   0  0
    5.3365  -10.0485    0.0000 C   0  0
    5.8369  -11.4635    0.0000 C   0  0
    4.8624  -12.6049    0.0000 C   0  0
    5.3628  -14.0199    0.0000 N   0  0
    4.3884  -15.1613    0.0000 C   0  0
    4.8885  -16.5755    0.0000 C   0  0
    6.8379  -14.2966    0.0000 C   0  0
    7.3365  -15.7113    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  5  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
 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
  7 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
 30 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14937

> <plate>
PLATE 008

> <well>
D11

> <supplier_cmpd_name>
Azeliragon

> <ctcr_id>
13666

> <supplier_cmpd_id>
.

> <smiles>
CCCCc1nc(cn1c1ccc(cc1)Oc1ccc(cc1)Cl)c1ccc(cc1)OCCCN(CC)CC

> <pd_targets>
{AGER}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Immunoglobulin like domain containing proteins"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","TAK1 activates NFkB by phosphorylation and act
ivation of IKKs complex"}

> <broad_targets>
{AGER}

> <broad_moa>
{"RAGE receptor antagonist"}

> <synonyms>
{Azeliragon,603148-36-3,603148363,TTP488,UNII-LPU25F15UQ,UNIILPU25F15UQ,"Azeliragon free base",PF-04494700,PF04494700,LPU25F15UQ,TTP488;PF-04494700,TTP488;PF04494700,TTP448,"603148-36-3 (free base)","
603148363 (free base)","Azeliragon (INN)",TTP-488,"Azeliragon (USAN)","Azeliragon (USAN/INN)","Azeliragon (USAN:INN)",GTPL8,T2507}

> <pdid>
PD050029

> <targets>
{RAGE,Amyloid-²}

> <classes>
{Others,Neuronal Signaling}

> <pubchem_cids>
{11180124}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 22  0  0  0  0            999 V2000
    7.6943   -2.2615    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
   -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
  -11.6982    0.7323    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
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    5.1937   -3.0093    0.0000 N   0  0
    2.5684   -4.5221    0.0000 C   0  0
    2.5677   -6.0221    0.0000 O   0  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 18 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14938

> <plate>
PLATE 008

> <well>
E2

> <supplier_cmpd_name>
Fingolimod hydrochloride

> <ctcr_id>
11198

> <supplier_cmpd_id>
.

> <smiles>
Cl.c1(ccc(cc1)CCCCCCCC)CCC(CO)(N)CO

> <pd_targets>
{S1PR3,TRPM7,S1PR5,S1PR1,S1PR4,SGPL1,S1PR2,KCNJ5,HDAC1}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor","Voltage-gated ion channel",Lyase,Eraser,"Small molecule receptor (family A GPCR)","Transient rec
eptor potential channel","Potassium channels","Histone deacetylase","Lipid-like ligand receptor (family A GPCR)","Inwardly rectifying potassium channel","HDAC class I","EDG receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Sphingosine 1-phosphate turnover","Voltage-gated ion channels","Chromatin modifying enzymes","Lysophospholipid (
S1P) receptors",Atypical,"Sphingosine 1-phosphate lyase","Potassium channels","3.5.1.- Histone deacetylases (HDACs)","Alpha kinase family","Inwardly rectifying potassium channels","ChaK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules",Metabolism,"Neuronal System",Disease,"Signaling by GPCR","Ion channel transport","Metabolism of lipids","Transmission across Chemical Synapses","D
isorders of Developmental Biology","GPCR ligand binding","Stimuli-sensing channels","Sphingolipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Disorders of Nervous Sy
stem Development","Class A/1 (Rhodopsin-like receptors)","TRP channels","Sphingolipid de novo biosynthesis","GABA receptor activation","Pervasive developmental disorders","Lysosphingolipid and LPA rec
eptors","GABA B receptor activation","Loss of function of MECP2 in Rett syndrome","Activation of GABAB receptors","Loss of MECP2 binding ability to 5mC-DNA","Inhibition  of voltage gated Ca2+ channels
 via Gbeta/gamma subunits"}

> <broad_targets>
{S1PR1,S1PR5}

> <broad_moa>
{immunosuppressant,"sphingosine 1-phosphate receptor agonist"}

> <synonyms>
{"Fingolimod hydrochloride",162359-56-0,162359560,FTY720,"Fingolimod HCl",Gilenya,Gilenia,"Fty 720",Fty-720,Fty720,"Fingolimod (hydrochloride)","Fingolimod (FTY720) HCl","2-Amino-2-(4-octylphenethyl)p
ropane-1,3-diol hydrochloride","2Amino2(4octylphenethyl)propane1,3diol hydrochloride",2-Amino-2-(2-(,2Amino2(2(,T2539}

> <pdid>
PD003633

> <targets>
{S1P}

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

> <pubchem_cids>
{107969}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 19  0  0  0  0            999 V2000
   -3.9477   -7.1844    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   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 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
  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  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  8  1  0
 17 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14939

> <plate>
PLATE 008

> <well>
E3

> <supplier_cmpd_name>
BRL54443

> <ctcr_id>
939

> <supplier_cmpd_id>
.

> <smiles>
CN1CCC(CC1)c2c[nH]c3ccc(O)cc23

> <pd_targets>
{BLM,CYP1A2,HTR1F,HTR1E,THPO,CYP2D6,CYP3A4,CYP2C9,CHRM1,MAPT,NFO,ALD,NPSR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein","Other cytosolic protein","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 1","Small molecule receptor (fami
ly A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 famil
y 3A","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cytochrome P450 1A1","Serotonin receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9","Acetylcholine r
eceptor","Neuropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP1 family","5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","CYP3 family","Acetylcholine receptors (muscari
nic)","Neuropeptide S receptor"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Signal Transduction",Hemostasis,"Neuronal System",Disease,"DNA Double-Strand Break Repair","Biological oxidations","Signaling by GPCR","Platelet activation","signaling and ag
gregation","Metabolism of lipids","Transmission across Chemical Synapses","Infectious disease","Homology Directed Repair","Phase I - Functionalization of compounds","GPCR ligand binding","Platelet Agg
regation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","HDR through Homologous 
Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Activation of NMDA recep
tors and postsynaptic events","Leishmania parasite growth and survival","HDR through Homologous Recombination (HRR)",Xenobiotics,"Amine ligand-binding receptors","Biosynthesis of maresins","Post NMDA 
receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by
 CYP1A2","Serotonin receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory
 cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{HTR1E,HTR1F}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{57477-39-1,57477391,"BRL 54443",BRL-54443,BRL54443,3-(1-methylpiperidin-4-yl)-1H-indol-5-ol,3(1methylpiperidin4yl)1Hindol5ol,UNII-Q2DH1CHI0Y,UNIIQ2DH1CHI0Y,"1H-Indol-5-ol, 3-(1-methyl-4-piperidinyl)-
","1HIndol5ol, 3(1methyl4piperidinyl)",5-Hydroxy-3-(1-methylpiperidin-4-yl)-1H-indole,5Hydroxy3(1methylpiperidin4yl)1Hindole,Q2DH1CHI0Y,C14H18N2O,5-Hydroxy-3-(1-methylpiperidine-4-yl),5Hydroxy3(1methy
lpiperidine4yl),T2459,S2852}

> <pdid>
PD010549

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{2438}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 20  0  0  1  0            999 V2000
   11.1315    0.7058    0.0000 Cl  0  0
    1.4440   -1.4074    0.0000 C   0  0
    1.1881    0.0000    0.0000 C   0  0
    0.0000    0.5484    0.0000 N   0  0
   -1.5537    0.0000    0.0000 C   0  0
   -1.3709   -1.4257    0.0000 C   0  0
    0.1097   -0.7860    0.0000 C   0  0
    0.3656    1.0236    0.0000 C   0  0  2  0  0  0
    0.0000    2.1386    0.0000 C   0  0
    1.8043    1.4745    0.0000 N   0  0
    2.9128    0.4627    0.0000 C   0  0
    2.5905   -1.0023    0.0000 O   0  0
    4.3435    0.9159    0.0000 C   0  0
    5.4529   -0.0937    0.0000 C   0  0
    6.8820    0.3621    0.0000 C   0  0
    7.2017    1.8277    0.0000 C   0  0
    6.0924    2.8373    0.0000 C   0  0
    4.6633    2.3815    0.0000 C   0  0
    8.6308    2.2835    0.0000 Cl  0  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
  7  8  1  0
  8  9  1  0
  9  4  1  0
  8 10  1  6
 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14940

> <plate>
PLATE 008

> <well>
E4

> <supplier_cmpd_name>
PNU 282987

> <ctcr_id>
12003

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{CHRNA7}

> <broad_moa>
{"cholinergic receptor agonist"}

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

> <pdid>
PD017769

> <targets>
{"¦Á7 nAChR"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11243536}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 27  0  0  1  0            999 V2000
   12.5445   -3.4946    0.0000 Cl  0  5
    4.2066   -8.4888    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.5408   -5.3899    0.0000 S   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 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  2  0  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   -3.0031    0.0000 O   0  0
    2.5902   -6.0059    0.0000 C   0  0
    2.4517   -7.4867    0.0000 S   0  0
    0.9844   -7.7980    0.0000 C   0  0
    0.2349   -6.4987    0.0000 C   0  0
    1.2390   -5.3844    0.0000 C   0  0
    0.9364   -3.9152    0.0000 C   0  0
   10.0445   -3.4946    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  7  8  1  0
  8  9  2  3
  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 12  1  0
 16 18  1  6
 18 19  1  0
 18 20  2  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 25 26  1  0
M  CHG  2   1  -1  27   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14941

> <plate>
PLATE 008

> <well>
E5

> <supplier_cmpd_name>
Tiagabine

> <ctcr_id>
345

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].Cc1ccsc1C(=CCCN2CCC[C@H](C2)C(O)=O)c3sccc3C.[H+]

> <pd_targets>
{SLC6A1,SLC6A12}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","GABA transporter subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter release cycle","GABA synthesis",release,"reuptake and degradation","Reuptake of GABA"}

> <broad_targets>
{SLC6A1}

> <broad_moa>
{"GABA uptake inhibitor"}

> <synonyms>
{"Tiagabine hydrochloride",145821-59-6,145821596,"145821 59 6","TIAGABINE HCl",Gabitril,"Abbott 70569.HCl",NNC-05-0328,NNC050328,"NNC 05 0328","Tiagabine (hydrochloride)",UNII-DQH6T6D8OY,UNIIDQH6T6D8O
Y,"UNII DQH6T6D8OY",Abbott-70569.1,Abbott70569.1,"Abbott 70569.1",NO-05-0328,NO050328,"NO 05 0328",DQH6T6D8OY,ABT-569,ABT569,"ABT 569",ABBOTT-70569.HCL,ABBOTT70569.HCL,"ABBOTT 70569.HCL",CHEBI:85388,M
FCD07369025,"Gabitril (TN)",T2407,SAM001246625,Tiagabine,CPD000469176}

> <pdid>
PD009653

> <targets>
{GABA Receptor}

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

> <pubchem_cids>
{91274,74765398}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 29  0  0  0  0            999 V2000
    7.0503  -11.0244    0.0000 C   0  0
    5.5827  -10.7143    0.0000 C   0  0
    5.1163   -9.2878    0.0000 C   0  0
    3.6479   -8.9775    0.0000 S   0  0
    2.6459  -10.0938    0.0000 O   0  0
    4.1134  -10.4035    0.0000 O   0  0
    3.1815   -7.5510    0.0000 N   0  0
    1.7131   -7.2408    0.0000 C   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
   -2.6917   -6.3197    0.0000 F   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2449   -4.6977    0.0000 F   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    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 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 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  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
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  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
 24 26  1  0
 26 27  2  0
 27 18  1  0
 27 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14942

> <plate>
PLATE 008

> <well>
E6

> <supplier_cmpd_name>
PLX4720

> <ctcr_id>
2026

> <supplier_cmpd_id>
.

> <smiles>
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23

> <pd_targets>
{FRK,ABL1,HIPK3,SLK,TNIK,FGFR1,SRMS,STK16,MINK1,DDR1,FLT1,KDR,LIMK1,AURKC,FES,BRAF,FYN,RAF1,KIT,EIF2AK4,NEK2,DDR2,MYLK4,ACVR2B,CAMK1,LCK,LIMK2,ABL2,PLK4,LYN,TGFBR2,CLK2,PTK6,AURKA,PTK2,OXSR1,MAP2K5,CS
F1R,PI4KB,CDK19,STK36,FGFR2,BMPR1B,PDGFRB,MAP2K4,FLT3,EPHB6,DCLK1,RIPK1,SIK1,HIPK4,MAP2K1,TNK2,CSNK1G2,PDGFRA,CLK1,FGR,SRC,YES1,SIK2,DYRK2,CSK,CDPK1,MAP3K20,HIPK1,RIOK2,HIPK2,SGK3,CDK8,AURKB,MAP2K2,TE
SK1,DCLK3,BLK,RIPK2,NEK11,PIR,PAK1,MAP4K5,MAP4K4,HCK}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Transferase,Oxidoreductase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","Other protein kinase group","TKL pro
tein kinase group","CAMK protein kinase group","CK1 protein kinase group","Atypical protein kinase group","AGC protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl f
amily","CMGC protein kinase DYRK family","STE protein kinase STE20 family","Tyrosine protein kinase FGFR family","Other protein kinase NAK family","Tyrosine protein kinase DDR family","Tyrosine protei
n kinase VEGFR family","TKL protein kinase LISK family","Other protein kinase AUR family","Tyrosine protein kinase Fer family","TKL protein kinase RAF family","Tyrosine protein kinase PDGFR family","O
ther protein kinase PEK family","Other protein kinase NEK family","CAMK protein kinase MLCK family","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","Other protein kinase PLK family
","CMGC protein kinase CLK family","Tyrosine protein kinase Fak family","STE protein kinase STE7 family","CMGC protein kinase CDK family","Other protein kinase ULK family","CAMK protein kinase DCAMK1 
family","TKL protein kinase RIPK family","Tyrosine protein kinase Ack family","CK1 protein kinase CK1 family","Tyrosine protein kinase Csk family","TKL protein kinase MLK family","Atypical protein kin
ase RIO family","AGC protein kinase SGK family","CMGC protein kinase HIPK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","Tyrosine protein kinase Srm","TKL protein ki
nase LIMK subfamily","Tyrosine protein kinase SrcA","Other protein kinase GCN2 subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase FRAY subfamily","CMGC protein kinase CDK8 subfa
mily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase Dyrk2 subfamily","TKL protein kinase MLK subfamily","Atypical protein kinase RIO2 subfamily","
TKL protein kinase TESK subfamily","Other protein kinase Nek11","STE protein kinase PAKA subfamily","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","CK1: Casein kinase 1",Atypical,"AGC: Containing PKA",PKG,"PKC families","TK: Tyrosine kinase","Dual-specificity tyrosine
-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Other protein kinases","TKL: Tyrosine kinase-like","Myosin Light Chain Kinase (MLCK) family","CAMK1 family","CLK family","STE7 fami
ly","1-phosphatidylinositol 4-kinase family","Cyclin-dependent kinase (CDK) family","DCAMKL family","CAMK-like (CAMKL) family","Casein kinase 1 (CK1) family","RIO family","SGK family","Non-receptor ty
rosine kinases (nRTKs)","HIPK subfamily","SLK subfamily","MSN subfamily","Receptor tyrosine kinases (RTKs)","NAK family","LIM domain kinase (LISK) family","Aurora kinase (Aur) family","RAF family","PE
K family","NIMA (never in mitosis gene a)- related kinase (NEK) family","Receptor serine/threonine kinase (RSTK) family","Polo-like kinase (PLK) family","FRAY subfamily","CDK8 subfamily","Unc-51-like 
kinase (ULK) family","Receptor interacting protein kinase (RIPK) family","QIK subfamily","Dyrk2 subfamily","Mixed Lineage Kinase (MLK) family","RIO2 subfamily","PAKA subfamily","KHS subfamily","Src fa
mily","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor famil
y","LIMK subfamily","Fer family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","GCN2 subfamily","Type II receptor serine/threonine kinases","Fak family","Type I receptor serine/threonine kina
ses","Type XIII RTKs: Ephrin receptor family","Ack family","Csk family","MLK subfamily","TESK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cellular responses to external stimuli","Extracellular matrix organization","Developmental Biology","Cell Cycle","Neuronal System","Gene expression (Transcription)",Met
abolism,"Immune System","Circadian Clock","Metabolism of RNA","Transport of small molecules","Cell-Cell communication","Digestion and absorption","Intracellular signaling by second messengers","Infect
ious disease","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Non-Receptor Tyrosine Kinases","Non-integrin membrane-ECM 
interactions","Signaling by Receptor Tyrosine Kinases","Nervous system development","MAPK family signaling cascades",Mitotic,"Signaling by NODAL","Transmission across Chemical Synapses","RNA Polymeras
e II Transcription","Metabolism of lipids","Signaling by TGFB family members","Innate Immune System","rRNA processing","Ion channel transport","Cell junction organization",Digestion,"PIP3 activates AK
T signaling","Leishmania infection","Cellular Senescence","Signaling by FGFR in disease","Signaling by PTK6","Signaling by VEGF","Axon guidance","Signaling by NTRKs","HIV Infection","MAPK1/MAPK3 signa
ling","Signaling by KIT in disease","Response of EIF2AK4 (GCN2) to amino acid deficiency","Regulation of mitotic cell cycle","Regulation of signaling by NODAL","Neurotransmitter receptors and postsyna
ptic signal transmission","Mitotic G2-G2/M phases","Signaling by TGF-beta Receptor Complex in Cancer","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Phospholipid metabolism","
Regulation of lipid metabolism by PPARalpha","Signaling by BMP","Toll-like Receptor Cascades","Signaling by Insulin receptor","Sphingolipid metabolism","Signaling by PDGFR in disease","Oncogenic MAPK 
signaling","rRNA processing in the nucleus and cytosol","Stimuli-sensing channels","Signaling by NOTCH1 in Cancer","M Phase","Cell-extracellular matrix interactions","PTEN Regulation","Parasite infect
ion","Oxidative Stress Induced Senescence","Signaling by FGFR1 in disease","PTK6 Down-Regulation","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Semaphorin interactions","Signaling by NTR
K1 (TRKA)","Host Interactions of HIV factors","RAF/MAP kinase cascade","Drug resistance of KIT mutants","APC/C-mediated degradation of cell cycle proteins","Activation of NMDA receptors and postsynapt
ic events","Signaling by ROBO receptors","G2/M Transition","Leishmania parasite growth and survival","Loss of Function of SMAD2/3 in Cancer","G1 Phase","Transcriptional Regulation by TP53","Transcript
ional Regulation by VENTX","PI Metabolism","PPARA activates gene expression","Signaling by FGFR2 in disease","Negative regulation of the PI3K/AKT network","Toll Like Receptor 5 (TLR5) Cascade","Insuli
n receptor signalling cascade","EPH-Ephrin signaling","Toll Like Receptor 4 (TLR4) Cascade","Sphingolipid de novo biosynthesis","Drug resistance of PDGFR mutants","Signaling by RAS mutants","Major pat
hway of rRNA processing in the nucleolus and cytosol","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Mitotic Metaphase and Anaphase","Regulation of cytoskeletal remodeling and cell spreading 
by IPP complex components","Transcriptional regulation by RUNX1","Regulation of PTEN stability and activity","Leishmania phagocytosis","FGFR1 mutant receptor activation","VEGF binds to VEGFR leading t
o receptor dimerization","VEGFR2 mediated cell proliferation","Sema4D in semaphorin signaling","CRMPs in Sema3A signaling","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathog
enesis","Negative regulation of MAPK pathway","Dasatinib-resistant KIT mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Post NMDA receptor activation events","R
ole of ABL in ROBO-SLIT signaling","Centrosome maturation","Anti-inflammatory response favouring Leishmania parasite infection","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Cyclin D associated e
vents in G1","Regulation of TP53 Activity","Signalling to ERK5","Synthesis of PIPs at the Golgi membrane","FGFR2 mutant receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cas
cade initiated on plasma membrane","IRS-mediated signalling","EPHB-mediated forward signaling","MyD88-independent TLR4 cascade","Imatinib-resistant PDGFR mutants","Signaling downstream of RAS mutants"
,"Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","FCGR3A-mediated phagocytosis","Signaling by activated 
point mutants of FGFR1","Sema4D induced cell migration and growth-cone collapse","Prolonged ERK activation events","Nef and signal transduction","Negative feedback regulation of MAPK pathway","APC/C:C
dc20 mediated degradation of mitotic proteins","Activation of RAC1 downstream of NMDARs","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Loss of prote
ins required for interphase microtubule organization from the centrosome","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Activity through Phosphorylation","Activated point mutants of FGFR2","MAP
 kinase activation","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","Signalling to RAS","Separation of Sister Chromatids","ARMS-mediated activation","APC:Cdc20 mediated degradation of cell cycle
 proteins prior to satisfation of the cell cycle checkpoint","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by 
activated human TAK1","IKK complex recruitment mediated by RIP1","Frs2-mediated activation","p38MAPK events","activated TAK1 mediates p38 MAPK activation","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{BRAF,KDR}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{PLX-4720,PLX4720,918505-84-7,918505847,"PLX 4720",UNII-EQY31RO8HA,UNIIEQY31RO8HA,EQY31RO8HA,CHEBI:90295,C17H14ClF2N3O3S,"a,a-dimethoxytoluene","a,adimethoxytoluene",PubChem19346,3c4c,MLS006010065,SCH
EMBL133733,GTPL5703,CHEMBL1230020,BDBM25617,AMY2871,DTXSID10238711,EX-A186,EXA186,SYN1069,HMS3244C03,H,T2473,S1152}

> <pdid>
PD003519

> <targets>
{B-Raf,"B-RafV600E kinase Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{24180719}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 32  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 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 C   0  0
   -3.9027    2.2457    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 N   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
  -10.3851   -3.0190    0.0000 C   0  0
  -11.6810   -3.7743    0.0000 F   0  0
   -9.0832   -3.7641    0.0000 F   0  0
  -10.3792   -4.5190    0.0000 F   0  0
  -12.9906   -1.5249    0.0000 N   0  3
  -12.9880   -3.0249    0.0000 O   0  5
  -14.2912   -0.7776    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
 11 12  1  0
 11 13  1  0
 11 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
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
 27 28  1  0
 27 29  2  0
  8 30  1  0
 30 31  2  0
 31  5  1  0
M  CHG  2  27   1  28  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14943

> <plate>
PLATE 008

> <well>
E7

> <supplier_cmpd_name>
Andarine

> <ctcr_id>
4597

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1

> <pd_targets>
{AR}

> <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 4"}

> <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","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{GTx-007;S-4,GTx007;S4,SCHEMBL2450766,CHEMBL2136499,EBD25520,AKOS026750357,SB19039,DB-014985,DB014985,FT-0653423,FT0653423,FT-0689971,FT0689971,A824970,T2108,S1140,Andarine,"Andarine (GTX-007)"}

> <pdid>
PD005198

> <targets>
{"Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{10343227}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 38  0  0  1  0            999 V2000
    3.8805   -1.4410    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
    1.8032   -3.1233    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0451   -7.0250    0.0000 O   0  0
    1.7928   -8.3210    0.0000 N   0  0
    0.3114   -8.4537    0.0000 C   0  0
   -0.0055   -9.9198    0.0000 C   0  0
    1.2909  -10.6743    0.0000 C   0  0
    2.4091   -9.6745    0.0000 C   0  0  1  0  0  0
    3.8765   -9.9769    0.0000 C   0  0
    4.3485  -11.4007    0.0000 O   0  0
    4.8744   -8.8559    0.0000 N   0  0
    6.3443   -9.1587    0.0000 C   0  0
    6.8140  -10.5833    0.0000 C   0  0
    8.2826  -10.8889    0.0000 C   0  0
    9.2815   -9.7699    0.0000 C   0  0
    8.8119   -8.3453    0.0000 C   0  0
    7.3433   -8.0397    0.0000 C   0  0
    6.8735   -6.6144    0.0000 C   0  0
    5.4055   -6.3063    0.0000 C   0  0
    4.9381   -4.8810    0.0000 C   0  0
    5.9388   -3.7636    0.0000 C   0  0
    7.4069   -4.0715    0.0000 C   0  0
    7.8742   -5.4969    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  2  0
 10  2  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 15  1  0
 19 20  1  6
 20 21  2  0
 20 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  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14944

> <plate>
PLATE 008

> <well>
E8

> <supplier_cmpd_name>
TCS 1102

> <ctcr_id>
12862

> <supplier_cmpd_id>
.

> <smiles>
Cn1c2ccccc2nc1SCC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1c1ccccc1

> <pd_targets>
{HCRTR2,HCRTR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Orexin receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Orexin and neuropeptides FF and QRFP bind to their respectiv
e receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TCS 1102",916141-36-1,916141361,TCS1102,CHEMBL429848,TCS-1102,GTPL9304,SCHEMBL2707045,EX-A281,EXA281,AMY16242,4089AH,BDBM50374441,MFCD18086894,ZINC29128227,AKOS024457815,CS-1923,CS1923,NCGC00370975-
03,NCGC0037097503,HY-10900,HY10900,"TCS-1102, >=98 (HPLC)","TCS1102, >=98 (HPLC)",T2710}

> <pdid>
PD012913

> <targets>
{OX1,OX2,Orexin Receptor (OX Receptor)}

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

> <pubchem_cids>
{11960895}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14945

> <plate>
PLATE 008

> <well>
E9

> <supplier_cmpd_name>
JNJ-1661010

> <ctcr_id>
11735

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 38  0  0  0  0            999 V2000
   11.3674  -11.3569    0.0000 C   0  0
   10.6553  -10.0368    0.0000 N   0  0
   11.4429   -8.7602    0.0000 C   0  0
    9.1551   -9.9924    0.0000 C   0  0
    8.4426   -8.6715    0.0000 C   0  0
    6.9424   -8.6271    0.0000 O   0  0
    6.2299   -7.3062    0.0000 C   0  0
    4.7306   -7.2597    0.0000 C   0  0
    4.0212   -5.9381    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0
    6.3104   -4.7094    0.0000 C   0  0
    7.0198   -6.0310    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 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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 C   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 N   0  0
   -4.6581    2.9476    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   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 N   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
  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 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 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 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  2  3
 24 25  1  0
 20 26  2  0
 26 16  1  0
 15 27  2  0
 27 28  1  0
 28 13  2  0
 27 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14946

> <plate>
PLATE 008

> <well>
E10

> <supplier_cmpd_name>
SB590885

> <ctcr_id>
659

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccc4c(CCC4=NO)c3)c(n2)c5ccncc5

> <pd_targets>
{BRAF,RAF1,RIPK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RAF family","TKL protein kinase RIPK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family","Receptor interacting protein kinase (RIPK) family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Innate Immune System","Signaling by NTRKs","MAPK1/MAPK3 signaling","Toll-like Receptor
 Cascades","Signaling by NTRK1 (TRKA)","RAF/MAP kinase cascade","Toll Like Receptor 5 (TLR5) Cascade","Signalling to ERKs","Negative regulation of MAPK pathway","MyD88 cascade initiated on plasma memb
rane","Prolonged ERK activation events","Negative feedback regulation of MAPK pathway","MAP kinase activation","ARMS-mediated activation","activated TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{405554-55-4,405554554,UNII-ISE5ATW631,UNIIISE5ATW631,SB-590885,SB590885,ISE5ATW631,CHEMBL1891617,C27H27N5O2,SB-590885-AAD,SB590885AAD,GTPL9389,SYN1077,CHEBI:131880,HMS3244C05,HMS3244C06,HMS3244D05,HM
S3265I03,HMS3265I04,HMS3265J03,HMS3265J04,HMS3655F12,BCP01889,AKOS024457220,ZINC1107870,SY-SB-590885,S2220}

> <pdid>
PD010819

> <targets>
{B-Raf,Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{135564599}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 30  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
    3.8983   -0.7512    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
   -0.3115    2.9665    0.0000 N   0  0
   -3.8813    1.4408    0.0000 C   0  0
   -4.4481    0.0574    0.0000 C   0  0
   -5.9346   -0.1433    0.0000 C   0  0
   -6.8516    1.0438    0.0000 C   0  0
   -6.2821    2.4315    0.0000 C   0  0
   -4.7956    2.6321    0.0000 C   0  0
   -7.1996    3.6191    0.0000 C   0  0
   -6.6279    5.0060    0.0000 C   0  0
   -7.5430    6.1945    0.0000 C   0  0
   -9.0299    5.9962    0.0000 C   0  0
   -9.6016    4.6094    0.0000 C   0  0
   -8.6865    3.4209    0.0000 C   0  0
   -9.2586    2.0334    0.0000 C   0  0
   -9.8303    0.6467    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  2  0
 13  7  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
 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
 25 26  1  0
 26 27  3  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14947

> <plate>
PLATE 008

> <well>
E11

> <supplier_cmpd_name>
NS 11394

> <ctcr_id>
12374

> <supplier_cmpd_id>
.

> <smiles>
CC(C)(O)c1cc2c(cc1)n(cn2)c1cccc(c1)c1ccccc1C#N

> <pd_targets>
{GABRA3,GABRB3,GABRG2,GABRA5,GABRA1}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","GABA-A receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"GABA receptor agonist"}

> <synonyms>
{951650-22-9,951650229,"NS 11394",NS11394,NS-11394,UNII-1PTH9FK74J,UNII1PTH9FK74J,1PTH9FK74J,CHEMBL4476044,2-(3-(5-(2-hydroxypropan-2-yl)benzimidazol-1-yl)phenyl)benzonitrile,2(3(5(2hydroxypropan2yl)b
enzimidazol1yl)phenyl)benzonitrile,C23H19N3O,SCHEMBL1668456,AOB5038,DTXSID60587781,BCP23679,EX-A4543,EXA4543,3937AH,BDBM50526865,MFCD14635,T2067}

> <pdid>
PD013032

> <targets>
{GABAA}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{16747643}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 30  0  0  1  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
   -1.2990    0.7500    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
   -5.2007    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  1  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0098    0.0000 C   0  0
   -3.9700   -3.8674    0.0000 O   0  0
   -4.4309   -5.2948    0.0000 N   0  0
   -5.9309   -5.2977    0.0000 C   0  0
   -6.3971   -3.8719    0.0000 N   0  0
   -6.8107   -6.5134    0.0000 C   0  0
   -6.3036   -7.9199    0.0000 C   0  0
   -7.2720   -9.0654    0.0000 C   0  0
   -8.7482   -8.7996    0.0000 C   0  0
   -9.7166   -9.9452    0.0000 F   0  0
   -9.2561   -7.3882    0.0000 C   0  0
   -8.2878   -6.2426    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 10  1  0
 14 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14948

> <plate>
PLATE 008

> <well>
F2

> <supplier_cmpd_name>
ADX 47273

> <ctcr_id>
7228

> <supplier_cmpd_id>
.

> <smiles>
Fc1ccc(cc1)C(=O)N2CCC[C@@H](C2)c3onc(n3)c4ccc(F)cc4

> <pd_targets>
{GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{GRM5}

> <broad_moa>
{"glutamate receptor modulator"}

> <synonyms>
{DX4727,ADX-47273,ADX47273,851881-60-2,851881602,"ADX 47273",UNII-4C4P7L0W63,UNII4C4P7L0W63,CHEMBL381055,4C4P7L0W63,cc-252,cc252,SCHEMBL193680,GTPL1420,AOB2848,DTXSID80234386,HMS3884J14,BCP03476,EX-A1
123,EXA1123,ZINC9576498,ABP001172,BDBM50187649,MFCD17167026,s2690,AKOS027255083,ACN-001372,ACN001372,B,T2053,S2690}

> <pdid>
PD010885

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{11383075}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    5.0987    2.2518    0.0000 Br  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 C   0  0
   -2.5973    1.5031    0.0000 S   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
   -2.5848    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
   -5.1938    3.0126    0.0000 N   0  0
   -5.2015    1.5126    0.0000 C   0  0
   -6.5043    0.7691    0.0000 C   0  0
   -7.7996    1.5257    0.0000 N   0  0
   -7.7920    3.0257    0.0000 C   0  0
   -6.4892    3.7691    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
  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  2  0
 11 12  1  0
 12 13  2  0
 13  8  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
  6 20  1  0
 20 21  1  0
 20 22  2  0
 22  3  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14949

> <plate>
PLATE 008

> <well>
F3

> <supplier_cmpd_name>
Vortioxetine HBr

> <ctcr_id>
883

> <supplier_cmpd_id>
.

> <smiles>
Br.Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1

> <pd_targets>
{HTR6,ADRB1,SLC6A4,HTR1D,HTR1B,HTR1A,HTR7,HTR2A,HTR3A,ADRB2,HTR5A,HTR2C,SLC6A3,HRH1,CYP2C9,CYP3A4,CYP2D6,HRH2,SLC6A2}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter","Ligand-gated ion channel","Cytochrome P450","Small molecule receptor (family 
A GPCR)","SLC superfamily of solute carriers","5HT3 receptor","Cytochrome P450 family 2","Cytochrome P450 family 3","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrome P450 fa
mily 2C","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Serotonin receptor","Adrenergic receptor","Histamine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Cytochrome P450","5-Hydroxytryptamine receptors",Adrenoce
ptors,"SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","Histamine receptors","CYP2 family: drug metabolising subset","CYP3 family","Monoamine transporter subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Signal Transduction",Metabolism,"Infectious disease","Transmission across Chemical Synapses","Signaling by GPCR","Disorders of transmembrane transporters","Biological oxida
tions","Metabolism of lipids","Leishmania infection","Neurotransmitter clearance","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","SLC transporter disorders","P
hase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Class A/1 
(Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Defective SLC6A2 causes
 orthostatic intolerance (OI)","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of maresins","ADORA2B mediated anti-infla
mmatory cytokines production","Serotonin receptors","Histamine receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HTR1A,HTR1B,HTR2A,HTR2C,HTR3A,HTR5A,HTR6,HTR7,SLC6A4}

> <broad_moa>
{"serotonin receptor agonist","serotonin receptor antagonist"}

> <synonyms>
{"Vortioxetine hydrobromide",960203-27-4,960203274,"Vortioxetine HBr","Vortioxetine (Lu AA21004) HBr","Vortioxetine (hydrobromide)",UNII-TKS641KOAY,UNIITKS641KOAY,Brintellix,Trintellix,TKS641KOAY,"Lu 
AA21004 (HBr)","960203-27-4 (HBr)","960203274 (HBr)",CHEBI:76015,B,T2395L,T2395,S8021,Vortioxetine}

> <pdid>
PD012584

> <targets>
{5-HT Receptor,Serotonin Transporter}

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

> <pubchem_cids>
{56843850}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 30  0  0  1  0            999 V2000
    1.8159    3.2372    0.0000 C   0  0
    1.3960    1.7972    0.0000 C   0  0
    0.0000    1.3479    0.0000 O   0  0
    0.0160   -0.1765    0.0000 C   0  0  1  0  0  0
    0.0160   -1.7169    0.0000 C   0  0
   -1.3158   -2.4871    0.0000 N   0  0
   -2.6797   -1.7169    0.0000 C   0  0
   -2.6636   -0.1765    0.0000 C   0  0
   -1.3158    0.5777    0.0000 C   0  0
   -2.1020   -0.4814    0.0000 C   0  0
   -0.7060   -1.3960    0.0000 C   0  0
    1.4923   -0.5937    0.0000 C   0  0
    2.3267    0.6739    0.0000 S   0  0
   17.3330    0.3754    0.0000 O   0  0
   14.8330    0.3754    0.0000 Cl  0  0
    9.3223    3.2372    0.0000 C   0  0
    8.9024    1.7972    0.0000 C   0  0
    7.5064    1.3479    0.0000 O   0  0
    7.5224   -0.1765    0.0000 C   0  0  1  0  0  0
    7.5224   -1.7169    0.0000 C   0  0
    6.1906   -2.4871    0.0000 N   0  0
    4.8267   -1.7169    0.0000 C   0  0
    4.8427   -0.1765    0.0000 C   0  0
    6.1906    0.5777    0.0000 C   0  0
    5.4043   -0.4814    0.0000 C   0  0
    6.8003   -1.3960    0.0000 C   0  0
    8.9986   -0.5937    0.0000 C   0  0
    9.8330    0.6739    0.0000 S   0  0
   12.3330    0.3754    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  3  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
  9 10  1  0
 10 11  1  0
 11  6  1  0
  4 12  1  0
 12 13  1  0
 13  2  1  0
 16 17  1  0
 17 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
 24 25  1  0
 25 26  1  0
 26 21  1  0
 19 27  1  0
 27 28  1  0
 28 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14950

> <plate>
PLATE 008

> <well>
F4

> <supplier_cmpd_name>
Cevimeline hydrochloride hemihydrate

> <ctcr_id>
11205

> <supplier_cmpd_id>
.

> <smiles>
CC1O[C@]2(CN3CCC2CC3)CS1.O.Cl.CC1O[C@]2(CN3CCC2CC3)CS1.Cl

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

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

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

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

> <broad_targets>
{CHRM3}

> <broad_moa>
{"acetylcholine receptor agonist"}

> <synonyms>
{5350470,"Cevimeline hydrochloride hemihydrate",153504-70-2,153504702,"Cevimeline (hydrochloride hemihydrate)",Cevimelinehydrochloride,AF-102B,AF102B,SNI-2011,SNI2011,2C10H17NOS.2ClH.H2O,EX-A4189,EXA4
189,MFCD01759988,X6142,W-5273,W5273,504C702,T2390}

> <pdid>
PD010182

> <targets>
{mAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{71307519}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 36 41  0  0  1  0            999 V2000
   -3.9597   -2.5668    0.0000 C   0  0
   -2.6587   -3.3134    0.0000 N   0  0
   -1.3618   -2.5589    0.0000 C   0  0  2  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
    7.2549   -1.5708    0.0000 C   0  0
    6.3315   -2.7529    0.0000 C   0  0
    2.3821   -1.8775    0.0000 O   0  0
   -2.6553   -4.8143    0.0000 C   0  0
   -1.3543   -5.5609    0.0000 O   0  0
   -3.9529   -5.5685    0.0000 C   0  0
   -3.9494   -7.0693    0.0000 C   0  0
   -5.2470   -7.8235    0.0000 C   0  0
   -5.3836   -9.3044    0.0000 C   0  0
   -6.8506   -9.6176    0.0000 O   0  0
   -7.6017   -8.3192    0.0000 C   0  0
   -6.5989   -7.2036    0.0000 C   0  0
    9.7549   -2.8743    0.0000 Cl  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  1
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11  6  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  6
 13 14  1  0
 14 10  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  9  1  0
 15 18  1  0
 11 19  1  1
 19 20  1  0
 20 21  1  0
 21  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 23  1  0
  6 26  1  1
  2 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 31  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14951

> <plate>
PLATE 008

> <well>
F5

> <supplier_cmpd_name>
Nalfurafine hydrochloride

> <ctcr_id>
11206

> <supplier_cmpd_id>
.

> <smiles>
CN([C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)/C=C/C7=COC=C7.Cl

> <pd_targets>
{OPRK1,OPRM1,MAPK11,MAPK12,MAPK13,MAPK14,MAPK1,OPRD1,MAPK3,HCRTR1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Kinase,"Peptide receptor (family A GPCR)","Protein Kinase","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Opioi
d receptor","CMGC protein kinase MAPK family","Orexin receptor","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Opioid receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Orexin receptors","Mitogen-activated protein kinases (MAP ki
nases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Immune System","RNA Polymerase II Transcription","Signaling by GPCR","Innate Immune System","Generic Transcription Pathway","GPCR downstream s
ignalling","Toll-like Receptor Cascades","GPCR ligand binding","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like re
ceptors)","MECP2 regulates neuronal receptors and channels","Opioid Signalling","MyD88 cascade initiated on plasma membrane","Peptide ligand-binding receptors","G-protein activation","MAP kinase activ
ation","Orexin and neuropeptides FF and QRFP bind to their respective receptors","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{OPRK1,OPRM1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{"Nalfurafine hydrochloride","Nalfurafine HCl",152658-17-8,152658178,Remitch,"Nalfurafine (hydrochloride)",TRK-820,TRK820,UNII-25CC4N0P8J,UNII25CC4N0P8J,25CC4N0P8J,CHEMBL490665,MT-9938,MT9938,"AC 820"
,"Nalfurafine hydrochloride (USAN:JAN)",SCHEMBL19856501,DTXSID70426,T2388}

> <pdid>
PD051849

> <targets>
{"¦Ê-opioid receptor"}

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

> <pubchem_cids>
{6918287}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 25  0  0  0  0            999 V2000
   12.0827   -1.5276    0.0000 Br  0  5
    9.5953    1.1799    0.0000 C   0  0
    8.1015    1.0434    0.0000 N   0  3
    7.2002    2.2424    0.0000 C   0  0
    8.8534   -0.2546    0.0000 C   0  0
    7.8513   -1.3707    0.0000 C   0  0
    6.4990   -0.7516    0.0000 C   0  0
    6.6348    0.7294    0.0000 C   0  0
    5.1988   -1.5012    0.0000 O   0  0
    3.8990   -0.7508    0.0000 C   0  0
    3.8995    0.7492    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5993   -0.0004    0.0000 O   0  0
    2.5983   -3.0012    0.0000 C   0  0
    3.8116   -3.8613    0.0000 C   0  0
    3.3476   -5.2877    0.0000 C   0  0
    1.8476   -5.2872    0.0000 C   0  0
    1.3845   -3.8605    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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  1  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 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 14  1  0
 12 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  CHG  2   1  -1   3   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14952

> <plate>
PLATE 008

> <well>
F6

> <supplier_cmpd_name>
Glycopyrrolate

> <ctcr_id>
976

> <supplier_cmpd_id>
.

> <smiles>
[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3

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

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

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

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

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

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"RESTW 74",GLYCOPYRROLATE,596-51-0,596510,"596 51 0","glycopyrronium bromide","Glycopyrrolate bromide",Robinul,Gastrodyn,Asecryl,Nodapton,Tarodyl,Tarodyn,Copyrrolate,Cuvposa,"Glycopyrronii bromidum",
AHR-504,AHR504,"AHR 504","Bromuro de glicopirronio","Bromure de glycopyrronium",NVA-237,NVA237,"NVA 237",Rob,T2387,SAM002589987,SAM001246629,Prestw-746,Glycopyrrolate,CPD000469282}

> <pdid>
PD009604

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11693,521843}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 22  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
   -2.6003    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 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.1517    0.8676    0.0000 S   0  0
  -10.1554    1.9823    0.0000 C   0  0
   -9.4054    3.2814    0.0000 C   0  0
   -7.9382    2.9695    0.0000 N   0  0
  -11.6458    1.8288    0.0000 N   0  3
  -12.2583    0.4596    0.0000 O   0  5
  -12.5257    3.0436    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  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 12  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14953

> <plate>
PLATE 008

> <well>
F7

> <supplier_cmpd_name>
AR-A014418

> <ctcr_id>
3645

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc(CNC(=O)Nc2sc(cn2)[N+]([O-])=O)cc1

> <pd_targets>
{AURKB,GSK3B,CDK2,CDK5,GSK3A,ATG4B,RPS6KB1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","CMGC protein kinase group","AGC protein kinase group","Other protein kinase AUR family","CMGC protein kinase GSK family","CMGC protein kin
ase CDK family","AGC protein kinase RSK family","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK5 subfamily","AGC protein kinase p70 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Peptidases and proteinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CA: Cysteine (C) Peptidases","AGC: Cont
aining PKA",PKG,"PKC families","Other protein kinases","Glycogen synthase kinase (GSK) family","Cyclin-dependent kinase (CDK) family","C54: Aut2 peptidase","RSK family","Aurora kinase (Aur) family","G
SK subfamily","CDK1 subfamily","CDK5 subfamily","p70 subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Gene expression (Transcription)",Autophagy,"Signal Transduction",Mitotic,"Infectious disease","RNA Polymerase II Transcription",Macroautophagy,"MTOR signalling","M Phase","SARS-
CoV Infections","Generic Transcription Pathway","mTORC1-mediated signalling","Mitotic Metaphase and Anaphase","SARS-CoV-1 Infection","Transcriptional Regulation by TP53","Mitotic Anaphase","SARS-CoV-1
 Genome Replication and Transcription","Regulation of TP53 Activity","Separation of Sister Chromatids","Replication of the SARS-CoV-1 genome","Regulation of TP53 Expression and Degradation","Regulatio
n of TP53 Activity through Phosphorylation","Regulation of TP53 Degradation"}

> <broad_targets>
{GSK3B}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{"SK3?? INHIBITOR VII",AR-A014418,ARA014418,487021-52-3,487021523,"GSK-3beta Inhibitor VIII","GSK3beta Inhibitor VIII","N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA","N(4METHOXYBENZYL)N'(5NIT
RO1,3THIAZOL2YL)UREA",1-(4-methoxybenzyl)-3-(5-nitrothiazol-2-yl)urea,1(4methoxybenzyl)3(5nitrothiazol2yl)urea,"1-((4-methoxyphenyl)methyl)-3-(5-nitro-1,3-thiazol-2-yl)urea","1((4methoxyphenyl)methyl)
3(5nitro1,3thiazol2yl)urea",AR-AO-14418,ARAO14418,T1881,"EMD 361549",S7435,361549,"AR-A 014418"}

> <pdid>
PD008274

> <targets>
{GSK-3}

> <classes>
{}

> <pubchem_cids>
{448014}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 34  0  0  0  0            999 V2000
   10.1876   -2.2596    0.0000 Cl  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 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 O   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
   -6.4964   -0.7598    0.0000 C   0  0
   -7.7931   -1.5140    0.0000 C   0  0
   -7.7884   -3.0140    0.0000 C   0  0
   -6.4871   -3.7599    0.0000 C   0  0
   -5.1904   -3.0059    0.0000 C   0  0
   -5.1950   -1.5059    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
    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
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    7.6876   -2.2596    0.0000 Cl  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 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
 11 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
  7 24  1  0
 24 25  1  0
 25  4  1  0
  2 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14954

> <plate>
PLATE 008

> <well>
F8

> <supplier_cmpd_name>
GBR-12935

> <ctcr_id>
12156

> <supplier_cmpd_id>
.

> <smiles>
Cl.C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1.Cl

> <pd_targets>
{FTL,PMP22,LMNA,ALDH1A1,KMT2A,MEN1,BLM,NPSR1,GMNN,SLC6A3,SIGMAR1,SLC6A4,RORC,LEF,THPO,SLC6A2,CYP2C19,MAPT,HIF1A,CYP2C9,NFKB1,MAPK1,CHRM1,TP53,CYP2D6,CYP1A2,ALOX15,HSD17B10,TSHR,LMP1,MTOR}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Transcription factor","Other cytosolic protein",Oxidoreductase,Reader,"Family A G protein
-coupled receptor","Electrochemical transporter","Nuclear receptor",Protease,"Cytochrome P450",Kinase,Bromodomain,"Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormo
ne receptor subfamily 1","Metallo protease","Cytochrome P450 family 2","Protein Kinase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Short peptide receptor (family A GPCR)","S
LC06 neurotransmitter transporter family","Nuclear hormone receptor subfamily 1 group F","Metallo protease MAE clan","Cytochrome P450 family 2C","CMGC protein kinase group","Monoamine receptor","Cytoc
hrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","Atypical protein kinase group","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Metallo prote
ase M34 family","Cytochrome P450 2C19","Cytochrome P450 2C9","CMGC protein kinase MAPK family","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Atypical protein kinase PIKK family
","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Transporters,"Other protein targets",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Sigma receptors","Nuclear hormone receptors","Cytochrome P450","Kinases (EC 
2.7.x.x)","Eicosanoid turnover","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subset","CMGC: Containing CDK",
MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","CYP1 family",Lipoxygenases,"Glycoprotein hormone receptors",Atypical,"Monoamine transporter subfamily","Mitogen-activated protein kinas
es (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Developmental Biology","Cell Cycle",Metabolism,"DNA Repair",Disease,"Neuronal System","Gene expression (Transcription)",Hemostasis,"Cellular responses to external stimul
i","Immune System","Signal Transduction","Membrane Trafficking","Nervous system development",Mitotic,"Biological oxidations","DNA Double-Strand Break Repair","Infectious disease","Disorders of transme
mbrane transporters","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Platelet activation","signaling and aggregation","Cellular responses to stress","Cytokine Signaling in I
mmune system","Innate Immune System","Signaling by GPCR","Cell Cycle Checkpoints","Metabolism of lipids","Metabolism of amino acids and derivatives","trans-Golgi Network Vesicle Budding","EGR2 and SOX
10-mediated initiation of Schwann cell myelination","M Phase","Phase I - Functionalization of compounds","Homology Directed Repair","Leishmania infection","Mitotic G1 phase and G1/S transition","SLC t
ransporter disorders","SARS-CoV Infections","Neurotransmitter clearance","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Platelet Aggregation (Plug Formation)","Neurotransmit
ter receptors and postsynaptic signal transmission","Cellular response to hypoxia","Signaling by Interleukins","Toll-like Receptor Cascades","GPCR ligand binding","G1/S DNA Damage Checkpoints","Biosyn
thesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Golgi Associated Vesicle Biogenesis","Mitotic Metaphase and Anaphase","Ethanol oxidation","HDR through Homo
logous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","G1/S Transition","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Potential th
erapeutics for SARS","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Defective SLC6A2 causes orthostatic intolerance (OI)",
"Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Interleukin-1 family s
ignaling","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53
","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","RUNX3 Regulates Immu
ne Response and Cell Migration",Xenobiotics,"Post NMDA receptor activation events","Interleukin-1 signaling","MyD88 cascade initiated on plasma membrane","Amine ligand-binding receptors","p53-Dependen
t G1 DNA Damage Response","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","ADORA2B mediated anti-inflammator
y cytokines production","CYP2E1 reactions","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","MAP kinase activation","Muscarinic acetylcholine receptors","Stabiliz
ation of p53","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation","Initiation o
f Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligas
e COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AGTR1,SLC6A3}

> <broad_moa>
{"dopamine reuptake inhibitor"}

> <synonyms>
{"BR 1293","GBR 12935 dihydrochloride",67469-81-2,67469812,"67469 81 2","GBR-12935 dihydrochloride","GBR12935 dihydrochloride","GBR 12935 (dihydrochloride)","1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenylpr
opyl)piperazine dihydrochloride","1(2(Diphenylmethoxy)ethyl)4(3phenylpropyl)piperazine dihydrochloride","1 (2 (Diphenylmethoxy)ethyl) 4 (3 phenylpropyl)piperazine dihydrochloride",MFCD00083175,"1-(2-D
IPHENYLMETHOXYETHYL)-4-(3-PHENYLPROPYL)PIPERAZINE DI","1(2DIPHENYLMETHOXYETHYL)4(3PHENYLPROPYL)PIPERAZINE DI","1 (2 DIPHENYLMETHOXYETHYL) 4 (3 PHENYLPROPYL)PIPERAZINE DI",T1871,GBR-12935}

> <pdid>
PD049683

> <targets>
{Dopamine,Dopamine Transporter}

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

> <pubchem_cids>
{11957553}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 21  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
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   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
   -1.6199    3.9798    0.0000 O   0  0
   -6.4469    1.8311    0.0000 N   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -9.4423    1.7421    0.0000 O   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -7.2337    3.1102    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  3
 11 12  1  0
 12  8  1  0
 12 13  2  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14955

> <plate>
PLATE 008

> <well>
F9

> <supplier_cmpd_name>
AWD 131-138

> <ctcr_id>
12450

> <supplier_cmpd_id>
.

> <smiles>
Clc1ccc(cc1)N1CC(=NC1=O)N1CCOCC1

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","GABA-A receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"WD 13113",Imepitoin,188116-07-6,188116076,"AWD 131-138","AWD 131138","2H-Imidazol-2-one, 1-(4-chlorophenyl)-1,5-dihydro-4-(4-morpholinyl)-","2HImidazol2one, 1(4chlorophenyl)1,5dihydro4(4morpholinyl)
",AWD131-138,AWD131138,AWD-131-138,1-(4-CHLOROPHENYL)-4-MORPHOLIN-4-YL-5H-IMIDAZOL-2-ONE,1(4CHLOROPHENYL)4MORPHOLIN4YL5HIMIDAZOL2ONE,UNII-19V39682LI,UNII19V39682LI,ADD-233089,ADD233089,1-(4-Chlorophen
yl)-4-morpholin,1(4Chlorophenyl)4morpholin,T1860}

> <pdid>
PD012711

> <targets>
{GABAR}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{3083511}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 34  0  0  0  0            999 V2000
   -9.3924  -12.3494    0.0000 C   0  0
   -9.7397  -10.8901    0.0000 C   0  0
  -11.1771  -10.4613    0.0000 C   0  0
  -11.5245   -9.0021    0.0000 C   0  0
  -10.4344   -7.9717    0.0000 C   0  0
   -8.9970   -8.4005    0.0000 C   0  0
   -8.6496   -9.8598    0.0000 C   0  0
   -7.2105  -10.2859    0.0000 C   0  0
   -6.1213   -9.2533    0.0000 N   0  0
   -4.6824   -9.6772    0.0000 C   0  0
   -3.5959   -8.6430    0.0000 C   0  0
   -3.9482   -7.1849    0.0000 C   0  0
   -5.3872   -6.7611    0.0000 C   0  0
   -6.4737   -7.7953    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   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 C   0  0
    2.5532   -4.4223    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  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  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  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 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 21  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14956

> <plate>
PLATE 008

> <well>
F10

> <supplier_cmpd_name>
TBPB

> <ctcr_id>
12018

> <supplier_cmpd_id>
.

> <smiles>
Cc1ccccc1CN1CCC(CC1)N1CCC(CC1)n1c(=O)[nH]c2ccccc12

> <pd_targets>
{CHRM1,DRD2,ADRA1B,ADRA1A,ADRA1D,CHRM2,HTR2C,CHRM5,CHRM4,CHRM3}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Acetylcholine receptors (muscarinic)","Dopamine receptors",Adrenoceptors,"5-Hydroxytryptamine receptors"}

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TBPB,634616-95-8,634616958,"1-(1'-(2-methylbenzyl)-1,4'-bipiperidin-4-yl)-1H-benzo(d)imidazol-2(3H)-one","1(1'(2methylbenzyl)1,4'bipiperidin4yl)1Hbenzo(d)imidazol2(3H)one",CHEMBL522460,GTPL3258,SCHEM
BL5473311,BCP13406,"TBPB, >=98 (HPLC)",BDBM50263887,ZINC40423557,AKOS026750197,CS-3517,CS3517,NCGC00390669-01,NCGC0039066901,DA-41854,DA41854,HY-14562,HY14562,QC-1173,QC1173,T1760}

> <pdid>
PD012746

> <targets>
{"M1 mAChR"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{10092649}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 28  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 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 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
  -10.3875   -1.5257    0.0000 C   0  0
  -10.3802   -3.0265    0.0000 C   0  0
  -11.5877   -3.8947    0.0000 C   0  0
  -13.0148   -3.4326    0.0000 O   0  0
  -11.1143   -5.3181    0.0000 N   0  0
   -9.6143   -5.3077    0.0000 C   0  0
   -8.7243   -6.5150    0.0000 O   0  0
   -9.1607   -3.8779    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
  6  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
 17 18  2  0
 18 13  1  0
 16 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
 24 26  1  0
 26 20  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14957

> <plate>
PLATE 008

> <well>
F11

> <supplier_cmpd_name>
MSDC-0160

> <ctcr_id>
13192

> <supplier_cmpd_id>
.

> <smiles>
CCc1cnc(cc1)C(=O)COc1ccc(cc1)CC1C(=O)NC(=O)S1

> <pd_targets>
{MPC2,CYP2C8,MPC1,CYP2C9,PPARG}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Cytochrome P450","Nuclear receptor","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","Nuclear hormon
e receptor subfamily 1 group C","Cytochrome P450 2C8","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group C member 3"}

> <pathway_chembl>
{Transporters,Enzymes,Receptors,"SLC superfamily of solute carriers","Cytochrome P450","Nuclear hormone receptors","SLC54 Mitochondrial pyruvate carriers","CYP2 family: drug metabolising subset","1C. 
Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","The citric acid (TCA) cycle and respiratory electron transport","Biological oxidations","RNA Polymerase II Transcription","Pyruvate metabolism and Citric
 Acid (TCA) cycle","Phase I - Functionalization of compounds","Generic Transcription Pathway","Pyruvate metabolism","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2"
,Xenobiotics,"MECP2 regulates transcription factors","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"insulin sensitizer"}

> <synonyms>
{SDC016,Mitoglitazone,146062-49-9,146062499,MSDC-0160,MSDC0160,CAY10415,"5-(4-(2-(5-ethylpyridin-2-yl)-2-oxoethoxy)benzyl)thiazolidine-2,4-dione","5(4(2(5ethylpyridin2yl)2oxoethoxy)benzyl)thiazolidine
2,4dione","CAY 10415","MSDC 0160","5-(4-(2-(5-Ethylpyridin-2-yl)-2-oxoethoxy)-benzyl)thiazolidine-2,4-dione","5(4(2(5Ethylpyridin2yl)2oxoethoxy)benzyl)thiazolidine2,4dione",U-91325,U91325,CAY-10415,MS
D-9,MSD9,SCH,T2607}

> <pdid>
PD020684

> <targets>
{mTOT,Insulin Receptor,Mitochondrial Metabolism}

> <classes>
{Others,Metabolic Enzyme/Protease,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{10429242}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 38 40  0  0  1  0            999 V2000
    8.9999   -4.1240    0.0000 Cl  0  0
    6.4992   -0.7414    0.0000 C   0  0
    5.2010   -1.4929    0.0000 N   0  0
    3.8999   -0.7448    0.0000 C   0  0
    3.8977    0.7552    0.0000 O   0  0
    2.6010   -1.4966    0.0000 C   0  0  2  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
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    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  2  0  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
   -2.6060   -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   -9.7511    0.0000 C   0  0
   -2.6056  -10.5019    0.0000 F   0  0
   -0.0078  -10.5008    0.0000 F   0  0
   -1.3064  -11.2511    0.0000 F   0  0
    2.6062   -2.9975    0.0000 C   0  0
    1.3096   -3.7521    0.0000 C   0  0
    1.3147   -5.2521    0.0000 C   0  0
    2.6163   -5.9977    0.0000 C   0  0
    3.9128   -5.2433    0.0000 C   0  0
    3.9077   -3.7433    0.0000 C   0  0
  2  3  1  0
  3  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  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
 20  7  1  0
 20 21  1  1
 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  1  0
 29 31  1  0
 29 32  1  0
  6 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_L2600_Neuronal signaling compound library

> <id>
14958

> <plate>
PLATE 008

> <well>
G2

> <supplier_cmpd_name>
Almorexant

> <ctcr_id>
8209

> <supplier_cmpd_id>
.

> <smiles>
Cl.CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3ccc(cc3)C(F)(F)F)c4ccccc4

> <pd_targets>
{HCRTR1,HCRTR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Orexin receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Orexin and neuropeptides FF and QRFP bind to their respectiv
e receptors"}

> <broad_targets>
{HCRTR1,HCRTR2}

> <broad_moa>
{"orexin receptor antagonist"}

> <synonyms>
{"Almorexant HCl","Almorexant hydrochloride",913358-93-7,913358937,"Almorexant (hydrochloride)",UNII-O4Z94D9A99,UNIIO4Z94D9A99,O4Z94D9A99,"act-078573 hydrochloride","act078573 hydrochloride","913358-9
3-7(Almorexant HCl),  871224-64-5 (Almorexant).","913358937(Almorexant HCl),  871224645 (Almorexant).",C29H32ClF3N2O3,SCHEMBL1935015,AOB87736,BC,T2613,S2160,Almorexant}

> <pdid>
PD046478

> <targets>
{OX Receptor,Orexin Receptor (OX Receptor)}

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

> <pubchem_cids>
{25227440}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 31  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
   -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
    0.0543    2.9483    0.0000 C   0  0
    0.0910    4.4478    0.0000 C   0  0
    1.4080    5.1658    0.0000 F   0  0
   -1.1893    5.2294    0.0000 C   0  0
   -2.5063    4.5115    0.0000 C   0  0
   -2.5430    3.0119    0.0000 C   0  0
   -3.8601    2.2940    0.0000 F   0  0
   -2.5625   -0.0216    0.0000 S   0  0
   -3.8618   -0.7712    0.0000 O   0  0
   -3.8615    0.7286    0.0000 O   0  0
   -2.5631   -1.5224    0.0000 C   0  0
   -1.2644   -2.2729    0.0000 C   0  0
   -1.2651   -3.7729    0.0000 C   0  0
   -2.5644   -4.5224    0.0000 C   0  0
   -2.5650   -6.0224    0.0000 Cl  0  0
   -3.8631   -3.7719    0.0000 C   0  0
   -3.8625   -2.2719    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  6  1  0
  9 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  2  0
 18 12  1  0
 18 19  1  0
  9 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
 26 28  1  0
 28 29  2  0
 29 23  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14959

> <plate>
PLATE 008

> <well>
G3

> <supplier_cmpd_name>
MK0752

> <ctcr_id>
3105

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)CCC1CCC(CC1)(c2cc(F)ccc2F)[S](=O)(=O)c3ccc(Cl)cc3

> <pd_targets>
{PSEN1,APH1A,APH1B,NCSTN,PSEN2,PSENEN}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other ion channel",Protease,"Miscellaneous ion channel","Aspartic protease","Presenilin ER Ca2+ leak channel family","Aspartic protease AD clan","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{MK-0752,MK0752,471905-41-6,471905416,UNII-9JD9B4S53T,UNII9JD9B4S53T,"MK 0752",9JD9B4S53T,952578-68-6,952578686,cc-14,cc14,C21H21ClF2O4S,MLS006011072,SCHEMBL756247,SCHEMBL756248,SCHEMBL756249,CHEMBL33
92635,CHEMBL4205422,SCHEMBL18288908,GTPL11360,DTXSID70915051,HMS3656H09,HMS3884B14,AOB8719,S2660}

> <pdid>
PD003509

> <targets>
{Gamma-secretase,Beta Amyloid,³-secretase}

> <classes>
{Proteases,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{9803433}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 32  0  0  0  0            999 V2000
   -0.2237   -5.5078    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
   -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
    2.5551   -4.4192    0.0000 C   0  0
    1.8074   -5.7196    0.0000 O   0  0
    4.0559   -4.4171    0.0000 N   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0629   -7.0113    0.0000 C   0  0
    8.5630   -7.0113    0.0000 C   0  0
    9.3130   -8.3103    0.0000 C   0  0
    8.5631   -9.6094    0.0000 C   0  0
    7.0631   -9.6094    0.0000 C   0  0
    6.3130   -8.3104    0.0000 C   0  0
    9.3135  -10.9090    0.0000 N   0  0
   10.8136  -10.9114    0.0000 C   0  0
   11.5616  -12.2116    0.0000 C   0  0
   10.8096  -13.5095    0.0000 C   0  0
    9.3096  -13.5072    0.0000 C   0  0
    8.5616  -12.2070    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  3  1  0
 12  6  1  0
  4 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
 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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14960

> <plate>
PLATE 008

> <well>
G4

> <supplier_cmpd_name>
Org 27569

> <ctcr_id>
5613

> <supplier_cmpd_id>
.

> <smiles>
CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc3ccc(cc3)N4CCCCC4

> <pd_targets>
{CNR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Cannabinoid receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events"}

> <broad_targets>
{CNR1}

> <broad_moa>
{"cannabinoid receptor modulator"}

> <synonyms>
{"Org 27569",868273-06-7,868273067,Org27569,ORG-27569,ORG27569,5-Chloro-3-ethyl-N-(4-(piperidin-1-yl)phenethyl)-1H-indole-2-carboxamide,5Chloro3ethylN(4(piperidin1yl)phenethyl)1Hindole2carboxamide,ab1
20342,CHEMBL1553629,C24H28ClN3O,cc-477,cc477,GTPL7851,SCHEMBL18958918,DTXSID00660764,HMS3651O11,BCP08021,EX-A2224,EXA2224,BDBM50389939,MFC,T2635,S1534}

> <pdid>
PD002684

> <targets>
{"Cannabinoid Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{44828492}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   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 N   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
    1.1586   -6.7290    0.0000 F   0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
   -1.3331   -2.1692    0.0000 F   0  0
    3.7918   -5.2908    0.0000 C   0  0
    5.1094   -4.5737    0.0000 C   0  0
    6.3892   -5.3560    0.0000 N   0  0
    6.3516   -6.8555    0.0000 C   0  0
    5.0341   -7.5727    0.0000 N   0  0
    3.7543   -6.7904    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  3
  7  2  1  0
  6  8  1  0
  2  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
 11 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_L2600_Neuronal signaling compound library

> <id>
14961

> <plate>
PLATE 008

> <well>
G5

> <supplier_cmpd_name>
LY2811376

> <ctcr_id>
5894

> <supplier_cmpd_id>
.

> <smiles>
CC1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{BACE1}

> <broad_moa>
{"beta-secretase inhibitor"}

> <synonyms>
{SCHEMBL1422089,AKOS026750577,FT-0771247,FT0771247,T2639,S1528,LY2811376}

> <pdid>
PD056144

> <targets>
{Gamma-secretase,"Beta Amyloid"}

> <classes>
{Proteases}

> <pubchem_cids>
{44538404}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 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
    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
   -0.0103    7.5017    0.0000 N   0  3
    1.2863    8.2560    0.0000 O   0  5
   -1.3116    8.2478    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
   -3.8617   -2.2496    0.0000 C   0  0
   -5.1782    0.0303    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
    0.0000   -1.5000    0.0000 N   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
    3.8933    5.2571    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  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
  8 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 14  1  0
 21 22  2  0
 15 23  1  0
 23  2  1  0
  3 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
M  CHG  2  11   1  12  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14962

> <plate>
PLATE 008

> <well>
G6

> <supplier_cmpd_name>
FLI-06

> <ctcr_id>
7870

> <supplier_cmpd_id>
.

> <smiles>
CC1=C(C(c2ccc(cc2)[N+]([O-])=O)C3=C(CC(C)(C)CC3=O)N1)C(=O)OC4CCCCC4

> <pd_targets>
{CCNA1,CCNA2,CDK2,APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN,NOTCH1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Protease,"Protein Kinase","Aspartic protease","CMGC protein kinase group","Aspartic protease AD clan","CMGC protein kinase CDK family","Aspartic protease A22A sub
family","CMGC protein kinase CDC2 subfamily","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{"Other protein targets","Notch receptors"}

> <pathway_reactome>
{Disease,"Diseases of metabolism","Diseases of glycosylation","Diseases associated with O-glycosylation of proteins","Defective LFNG causes SCDO3"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FLI-06,FLI06,313967-18-9,313967189,"FLI 06",CHEMBL3604460,C25H30N2O5,Oprea1_143746,Oprea1143746,Oprea1-143746,"Oprea1 143746",Oprea1_499413,Oprea1499413,Oprea1-499413,"Oprea1 499413",SCHEMBL15536952,
AOB2707,EX-A294,EXA294,SYN5099,HMS3653A22,HMS3886B15,BCP09289,2412AH,BDBM50110176,MFCD00330996,s7399,STK368879,AKOS000650664,CCG-269112,CCG269112,MCULE-5112819342,MCULE5112819342,T3075,S7399}

> <pdid>
PD010323

> <targets>
{Gamma-secretase,Notch}

> <classes>
{Stem Cells & Wnt,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{3103157}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 43 47  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 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 N   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 Cl  0  0
    1.2883    5.2495    0.0000 C   0  0
   -0.0156    5.9927    0.0000 N   0  0
   -1.3117    5.2360    0.0000 C   0  0
   -2.6160    5.9769    0.0000 C   0  0
   -2.6295    7.4777    0.0000 O   0  0
   -3.9348    8.2168    0.0000 C   0  0
   -3.9098    5.2179    0.0000 C   0  0
   -3.8994    3.7180    0.0000 C   0  0
   -2.5952    2.9770    0.0000 C   0  0
   -1.3014    3.7360    0.0000 C   0  0
   -5.1939    2.9586    0.0000 N   0  0
   -6.4993    3.6975    0.0000 C   0  0
   -7.7919    2.9365    0.0000 C   0  0
   -7.7792    1.4365    0.0000 N   0  0
   -6.4738    0.6976    0.0000 C   0  0
   -5.1812    1.4586    0.0000 C   0  0
   -9.0709    0.6724    0.0000 C   0  0
   -9.0560   -0.8275    0.0000 O   0  0
  -10.3776    1.4090    0.0000 C   0  0
    1.2934    3.7495    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 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   -5.2597    0.0000 O   0  0
   -7.7931   -3.0141    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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 13  1  0
 18 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
 24 27  1  0
 27 28  2  0
 27 29  1  0
 11 30  2  0
 30  6  1  0
  4 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  3  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 38 41  1  0
 41 42  2  0
 41 43  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14963

> <plate>
PLATE 008

> <well>
G7

> <supplier_cmpd_name>
KRCA-0008

> <ctcr_id>
12629

> <supplier_cmpd_id>
.

> <smiles>
COc1c(Nc2ncc(Cl)c(Nc3c(OC)cc(cc3)N3CCN(CC3)C(=O)C)n2)ccc(c1)N1CCN(CC1)C(=O)C

> <pd_targets>
{ALK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family"}

> <pathway_reactome>
{}

> <broad_targets>
{ALK}

> <broad_moa>
{"ALK inihibitor"}

> <synonyms>
{RCA000,KRCA-0008,KRCA0008,1472795-20-2,1472795202,"KRCA 0008",C30H37ClN8O4,CHEMBL3941724,SCHEMBL16769540,AOB2894,BDBM193425,BCP16229,EX-A2236,EXA2236,3767AH,ZINC98052704,AKOS024458493,CS-3341,CS3341,
NCGC00379254-03,NCGC0037925403,AK547420,BS-15807,BS15807,HY-12331,HY12331,"US9199944, 7",T2641}

> <pdid>
PD012987

> <targets>
{ACK,ALK,Ack1}

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

> <pubchem_cids>
{72547474}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14964

> <plate>
PLATE 008

> <well>
G8

> <supplier_cmpd_name>
WAY-100635 Maleate

> <ctcr_id>
8199

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 42 47  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
   -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 C   0  0
    1.2995   -5.2553    0.0000 O   0  0
   -0.0029   -7.5039    0.0000 N   0  0
    1.2953   -8.2570    0.0000 C   0  0
    1.2954   -9.7570    0.0000 C   0  0
    2.5944  -10.5070    0.0000 C   0  0
    3.8934   -9.7571    0.0000 C   0  0
    5.1947  -10.5048    0.0000 C   0  0
    6.4934   -9.7526    0.0000 C   0  0
    7.7947  -10.5003    0.0000 N   0  0
    9.0938   -9.7504    0.0000 C   0  0
   10.3928  -10.5004    0.0000 C   0  0
   10.3929  -12.0004    0.0000 C   0  0
   11.6919  -12.7504    0.0000 C   0  0
   11.6919  -14.2504    0.0000 C   0  0
   12.9932  -14.9981    0.0000 O   0  0
   14.2912  -14.2463    0.0000 C   0  0
   10.3929  -15.0004    0.0000 C   0  0
   10.3898  -16.5012    0.0000 O   0  0
    9.0897  -17.2494    0.0000 C   0  0
    9.0938  -14.2504    0.0000 C   0  0
    9.0938  -12.7504    0.0000 C   0  0
    7.7948  -12.0004    0.0000 C   0  0
    3.8935   -8.2571    0.0000 C   0  0
    2.5944   -7.5070    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
  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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  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  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 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 36 27  1  0
 36 37  1  0
 37 24  1  0
 21 38  1  0
 38 39  2  0
 39 18  1  0
 14 40  2  0
 40 10  1  0
 40 41  1  0
 41 42  1  0
 42  3  1  0
 42  7  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14965

> <plate>
PLATE 008

> <well>
G9

> <supplier_cmpd_name>
Elacridar

> <ctcr_id>
7634

> <supplier_cmpd_id>
.

> <smiles>
COc1cccc2C(=O)c3cccc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)cc6C5)cc4)c3Nc12

> <pd_targets>
{ABCB1,ABCG2}

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

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

> <pathway_reactome>
{Metabolism,"Abacavir transport and metabolism","Abacavir transmembrane transport"}

> <broad_targets>
{ABCB1}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{Elacridar,143664-11-3,143664113,GF120918,"Elacridar (GF120918)",GF-120918,UNII-N488540F94,UNIIN488540F94,"GF 120918",CHEMBL396298,MFCD00912604,N488540F94,"Elacridar (INN)",GF-120918A,GF120918A,GG918,
"GG 918",BARIUMMETHACRYLATE,"Elacridar; GF120918",MLS006010053,SCHEMBL536983,Ela,T2657,nan}

> <pdid>
PD008694

> <targets>
{BCRP Inhibitor,BCRP,P-glycoprotein}

> <classes>
{Membrane Transporter/Ion Channel}

> <pubchem_cids>
{119373}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14966

> <plate>
PLATE 008

> <well>
G10

> <supplier_cmpd_name>
Vidofludimus

> <ctcr_id>
11743

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
   -0.4662   -9.6104    0.0000 C   0  0
    0.2883   -8.3139    0.0000 N   0  0
    1.7883   -8.3192    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    0.2973   -5.7159    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   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 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
    0.3114   -2.9665    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  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
 19 10  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14967

> <plate>
PLATE 008

> <well>
G11

> <supplier_cmpd_name>
JNJ-7777120

> <ctcr_id>
4407

> <supplier_cmpd_id>
.

> <smiles>
CN1CCN(CC1)C(=O)c2[nH]c3ccc(Cl)cc3c2

> <pd_targets>
{HRH4,HRH3,HRH1,HRH2}

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

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

> <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","Histamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HRH4}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{NJ777712,JNJ-7777120,JNJ7777120,459168-41-3,459168413,"JNJ 7777120",1-((5-chloro-1H-indol-2-yl)carbonyl)-4-methylpiperazine,1((5chloro1Hindol2yl)carbonyl)4methylpiperazine,UNII-4H1AU2V37X,UNII4H1AU2V
37X,(5-chloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone,(5chloro1Hindol2yl)(4methylpiperazin1yl)methanone,(5-chloro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone,4H1AU,T2232,S2905}

> <pdid>
PD010521

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{4908365}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14968

> <plate>
PLATE 008

> <well>
H2

> <supplier_cmpd_name>
GSK3787

> <ctcr_id>
7446

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14969

> <plate>
PLATE 008

> <well>
H3

> <supplier_cmpd_name>
Rimonabant

> <ctcr_id>
2590

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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 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
   -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 C   0  0
   -4.3352   -7.2212    0.0000 C   0  0
   -3.8322   -5.8081    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 N   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
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  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
 10 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_L2600_Neuronal signaling compound library

> <id>
14970

> <plate>
PLATE 008

> <well>
H4

> <supplier_cmpd_name>
L-779450

> <ctcr_id>
11453

> <supplier_cmpd_id>
.

> <smiles>
Oc1c(Cl)ccc(c1)c1c([nH]c(n1)c1ccccc1)c1ccncc1

> <pd_targets>
{RAF1,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RAF family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","MAPK1/MAPK3 signaling","Signaling by NTRKs","RAF/MAP kinase cascade","Signaling by NTRK1 (TRKA)","Nega
tive regulation of MAPK pathway","Signalling to ERKs","Negative feedback regulation of MAPK pathway","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{77945,303727-31-3,303727313,L-779450,L779450,2-chloro-5-(2-phenyl-5-(pyridin-4-yl)-1H-imidazol-4-yl)phenol,2chloro5(2phenyl5(pyridin4yl)1Himidazol4yl)phenol,"L-779,450","L779,450",2-chloro-5-(2-pheny
l-5-pyridin-4-yl-1H-imidazol-4-yl)phenol,2chloro5(2phenyl5pyridin4yl1Himidazol4yl)phenol,CHEMBL373011,2-Chloro-5-(2-phenyl-5-(4-pyridinyl)-1H-imidazol-4-yl)phenol,2Chloro5(2phenyl5(4pyridinyl)1Himidaz
ol4yl)phenol,C20H14ClN,T1953}

> <pdid>
PD012811

> <targets>
{Raf,Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{9950176}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 35  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
   -2.5988    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
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
   -2.6026    7.5020    0.0000 C   0  0
   -3.9010    8.2533    0.0000 C   0  0
   -3.8995    9.7533    0.0000 N   0  0
   -2.5998   10.5021    0.0000 C   0  0
   -2.5983   12.0021    0.0000 N   0  0
   -1.3015    9.7509    0.0000 C   0  0
   -1.3029    8.2509    0.0000 N   0  0
    0.0006   10.4974    0.0000 C   0  0
    0.0046   11.9974    0.0000 O   0  0
    1.2985    9.7439    0.0000 N   0  0
    2.6005   10.4904    0.0000 C   0  0
    3.8989    9.7392    0.0000 C   0  0
    5.1987   10.4879    0.0000 C   0  0
    5.2001   11.9879    0.0000 C   0  0
    3.9018   12.7392    0.0000 N   0  0
    2.6021   11.9904    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  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 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  2  0
 24 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14971

> <plate>
PLATE 008

> <well>
H5

> <supplier_cmpd_name>
AZD2858

> <ctcr_id>
662

> <supplier_cmpd_id>
.

> <smiles>
CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(n3)C(=O)Nc4cccnc4

> <pd_targets>
{GSK3B,CCNE1,CCNE2,CDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family","CMGC protein kinase CDK family","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{GSK3B}

> <broad_moa>
{"glycogen synthase kinase inhibitor"}

> <synonyms>
{AZD2858,486424-20-8,486424208,AZD-2858,"AZD 2858",CHEMBL2177161,"486424-20-8 (free base)","486424208 (free base)","GSK-3 inhibition","GSK3 inhibition",GTPL8478,SCHEMBL3327702,C21H23N7O3S,AOB6850,EX-A
707,EXA707,CHEBI:167652,HMS3653E04,HMS3886P11,BCP08089,2237AH,BDBM50397745,MFCD26397072,s7253,ZINC34299752,T1957,S7253}

> <pdid>
PD010380

> <targets>
{GSK-3}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{10138980}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 32  0  0  0  0            999 V2000
    3.8926   -3.7566    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 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 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 Br  0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -1.2962   -3.7484    0.0000 O   0  0
   -6.4946   -3.7544    0.0000 O   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -9.0946   -3.7540    0.0000 C   0  0
   -9.0923   -5.2541    0.0000 C   0  0
  -10.3902   -6.0061    0.0000 C   0  0
  -11.6904   -5.2581    0.0000 C   0  0
  -12.9883   -6.0102    0.0000 F   0  0
  -11.6927   -3.7581    0.0000 C   0  0
  -10.3949   -3.0061    0.0000 C   0  0
  -10.3973   -1.5061    0.0000 F   0  0
   -3.9015    0.7475    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
  8 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 12  1  0
 18 19  2  0
 15 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
 25 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
 13 30  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14972

> <plate>
PLATE 008

> <well>
H6

> <supplier_cmpd_name>
PH797804

> <ctcr_id>
6015

> <supplier_cmpd_id>
.

> <smiles>
CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C

> <pd_targets>
{MAPK14,MAPK11,ROCK2,MAPK12}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","CMGC protein kinase p38 subfamily","AGC prote
in kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","DMPK family","p38 subfamily"
,"Rho kinase"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Innate Immune System","Nervous system development","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","Axon guidance
","Signaling by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Signal
ling to ERKs","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","Signalling to RAS","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Activation o
f the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{PH-797804,PH797804,586379-66-0,586379660,"PH 797804",UNII-SI09I1V827,UNIISI09I1V827,UNII-GEL7GRJ3R6,UNIIGEL7GRJ3R6,GEL7GRJ3R6,CHEMBL1088751,CHEBI:82715,SI09I1V827,PHA-797804,PHA797804,1358027-80-1,13
58027801,3hll,Kinome_3761,Kinome3761,Kinome-3761,"Kinome 3761",cc-53,cc53,MLS006011016,C22H19BrF2N2O3,"rac-PH 797804","racPH 797804",GTPL7818,SCHEMBL2015676,DTXSID70207,T1974,S2726}

> <pdid>
PD004869

> <targets>
{"p38 MAPK",Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{22049997}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 20  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   -3.0039    0.0000 N   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
    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
    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
   -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  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  3  1  0
  2  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
 16 17  1  0
 17 18  2  0
 18  9  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14973

> <plate>
PLATE 008

> <well>
H7

> <supplier_cmpd_name>
Ampalex

> <ctcr_id>
12575

> <supplier_cmpd_id>
.

> <smiles>
O=C(N1CCCCC1)c1cc2nccnc2cc1

> <pd_targets>
{GRIA3,GRIA4,GRIA2,GRIA1}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","AMPA receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Neuronal System","Metabolism of proteins","Transmission across Chemical Synapses","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal transmission","Asparag
ine N-linked glycosylation","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Activation of NMDA receptors and postsynaptic events","Transport to the Golgi and subsequent mod
ification","Trafficking of AMPA receptors","Post NMDA receptor activation events","ER to Golgi Anterograde Transport","Trafficking of GluR2-containing AMPA receptors","Long-term potentiation","Cargo c
oncentration in the ER"}

> <broad_targets>
{GRIA1,GRIA2,GRIA3,GRIA4}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{Ampalex,154235-83-3,154235833,piperidin-1-yl(quinoxalin-6-yl)methanone,piperidin1yl(quinoxalin6yl)methanone,CX-516,CX516,1-(quinoxalin-6-ylcarbonyl)piperidine,1(quinoxalin6ylcarbonyl)piperidine,"BDP 
12",BDP-12,BDP12,"CX 516",UNII-Z5QU38B4V9,UNIIZ5QU38B4V9,ABT-224,ABT224,6-(piperidine-1-carbonyl)quinoxaline,6(piperidine1carbonyl)quinoxaline,1-piperidyl(quinoxalin-6-yl)methanone,1piperidyl(quinoxal
in6yl)methanone,CHEMBL13680,T1884}

> <pdid>
PD017479

> <targets>
{AMPA,iGluR}

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

> <pubchem_cids>
{148184}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 35 39  0  0  0  0            999 V2000
   16.0327   -4.1904    0.0000 Cl  0  0
   13.5319   -6.2214    0.0000 F   0  0
   12.0326   -6.2651    0.0000 C   0  0
   11.2451   -4.9884    0.0000 C   0  0
    9.7457   -5.0321    0.0000 C   0  0
    9.0370   -6.3485    0.0000 C   0  0
    9.8214   -7.6291    0.0000 C   0  0
   11.3207   -7.5854    0.0000 C   0  0
    7.5444   -6.5050    0.0000 N   0  0
    6.5409   -5.3901    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 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
   -2.2503    1.9635    0.0000 O   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -4.7909   -1.0025    0.0000 C   0  0
   -4.4790   -2.4697    0.0000 C   0  0
   -3.0524   -2.9333    0.0000 C   0  0
   -1.9377   -1.9296    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
    5.3272   -7.4910    0.0000 C   0  0
    4.3233   -8.6055    0.0000 C   0  0
    4.7866  -10.0322    0.0000 C   0  0
    6.2538  -10.3443    0.0000 C   0  0
    7.2577   -9.2297    0.0000 C   0  0
    6.7944   -7.8031    0.0000 C   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
  6  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 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
 19 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 19  1  0
 29 24  1  0
 11 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  9  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14974

> <plate>
PLATE 008

> <well>
H8

> <supplier_cmpd_name>
Siramesine hydrochloride

> <ctcr_id>
11464

> <supplier_cmpd_id>
.

> <smiles>
Cl.Fc1ccc(cc1)n1cc(CCCCN2CCC3(CC2)OCc2ccccc32)c2ccccc12

> <pd_targets>
{SIGMAR1,DRD2,TMEM97,HTR1A,HTR2A,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic re
ceptor"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Sigma receptors","G protein-coupled receptors","Dopamine receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","SARS-CoV Infections","GPCR ligand binding","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Amine liga
nd-binding receptors","Dopamine receptors","Serotonin receptors"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"sigma receptor antagonist"}

> <synonyms>
{"Siramesine hydrochloride",224177-60-0,224177600,"Siramesine HCl","Siramesine (hydrochloride)",UNII-39CG1EG1SS,UNII39CG1EG1SS,39CG1EG1SS,"SiraMesine, Lu-28-179","SiraMesine, Lu28179","Lu 28-179 hydro
chloride","Lu 28179 hydrochloride",Siramesine-hydrochloride,Siramesinehydrochloride,"Siramesine (lu-28-179)","Siramesine (lu28179)",SCHEMBL7495013,B,T1885}

> <pdid>
PD062151

> <targets>
{"lysosome-destabilizing agent",¦Ò2}

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

> <pubchem_cids>
{9891778}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
   -2.5981    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
   -3.8963    3.7531    0.0000 C   0  0
   -5.1966    3.0053    0.0000 C   0  0
   -3.8942    5.2539    0.0000 C   0  0
   -2.5938    6.0016    0.0000 O   0  0
   -5.1924    6.0070    0.0000 O   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
   -5.1716   12.0087    0.0000 C   0  0
   -3.8689   12.7523    0.0000 S   0  0
   -6.4667   12.7654    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  2  0
 10 11  1  0
 11 12  2  0
 12  5  1  0
 10 13  1  0
 13 14  1  0
 13 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  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14975

> <plate>
PLATE 008

> <well>
H9

> <supplier_cmpd_name>
ATB 346

> <ctcr_id>
12077

> <supplier_cmpd_id>
.

> <smiles>
COc1cc2c(cc1)cc(cc2)C(C)C(=O)Oc1ccc(cc1)C(=S)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PTGER2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{ATB-346,ATB346,1226895-20-0,1226895200,"ATB 346","4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate","4carbamothioylphenyl 2(6methoxynaphthalen2yl)propanoate",Otenaproxesul,"(4-carbamothio
ylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate","(4carbamothioylphenyl) 2(6methoxynaphthalen2yl)propanoate",(S)-atb-346,(S)atb346,"4-carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)pr","4carbamothio
ylphenyl 2(6methoxynaphthalen2yl)pr",T1867}

> <pdid>
PD012707

> <targets>
{COX-2,Apoptosis,COX}

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

> <pubchem_cids>
{25065981}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14976

> <plate>
PLATE 008

> <well>
H10

> <supplier_cmpd_name>
Ro 61-8048

> <ctcr_id>
11746

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 20  0  0  0  0            999 V2000
   -2.6933   -6.3162    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7603   -8.0518    0.0000 O   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
    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
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0551   -4.4171    0.0000 O   0  0
    1.8074   -5.7196    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  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
 16  6  1  0
 16  9  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14977

> <plate>
PLATE 008

> <well>
H11

> <supplier_cmpd_name>
MDL 29951

> <ctcr_id>
12722

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,FBP1,GPR17}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Ligand-gated ion channel","Family A G protein-coupled receptor","Ionotropic glutamate receptor","Small molecule receptor (family A GPCR)","NMDA receptor","Li
pid-like ligand receptor (family A GPCR)","Leukotriene receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Ligand-gated ion channels","G protein-coupled receptors","Ionotropic glutamate receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Metabolism of carbohydrates","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transm
ission","Glucose metabolism","GPCR ligand binding","Activation of NMDA receptors and postsynaptic events",Gluconeogenesis,"Class A/1 (Rhodopsin-like receptors)","Post NMDA receptor activation events",
"Eicosanoid ligand-binding receptors","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Leukotriene receptors","Ras activation upon Ca2+ infl
ux through NMDA receptor"}

> <broad_targets>
{FBP1}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{Mdl-29951,Mdl29951,130798-51-5,130798515,"Mdl 29951","3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid","3(2carboxyethyl)4,6dichloro1Hindole2carboxylic acid","2-Carboxy-4,6-dichloro-1H-ind
ole-3-propanoic acid","2Carboxy4,6dichloro1Hindole3propanoic acid",CHEMBL31344,"1H-Indole-3-propanoic acid, 2-carboxy-4,6-dichloro-","1HIndole3propanoic acid, 2carboxy4,6dichloro",3-(2-CARBOXY-ETHYL)-
4,3(2CARBOXYETHYL)4,6-DICH,6DICH,T1897,"MDL 29951"}

> <pdid>
PD006907

> <targets>
{"NMDA receptor"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{446916}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14978

> <plate>
PLATE 009

> <well>
A2

> <supplier_cmpd_name>
P7C3

> <ctcr_id>
11748

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   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 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 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
    1.2934    3.7495    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  3
   -2.6030    2.9977    0.0000 O   0  5
   -3.8983    0.7459    0.0000 O   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  3
  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  9  1  0
  7 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18  6  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2  19   1  20  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14979

> <plate>
PLATE 009

> <well>
A3

> <supplier_cmpd_name>
NS-398

> <ctcr_id>
12078

> <supplier_cmpd_id>
.

> <smiles>
CS(=O)(=O)NC1=C(OC2CCCCC2)C=C(C=C1)[N+]([O-])=O

> <pd_targets>
{MAPT,CYP3A4,PTGES,PTGS2,CYP2D6,PTGS1,TSHR,ALDH1A1,CYP1A2,KMT2A,MEN1,CYP2C19,ALOX15,CYP19A1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Membrane receptor","Epigenetic regulator","Cytochrome P450",Isomerase,Oxidoreductase,"Family A G protein-coupled receptor",Reader,"Cytochrome P450 family 3","Cytochr
ome P450 family 2","Peptide receptor (family A GPCR)","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 19","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Glycohormone receptor"
,"Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 19A","Cytochrome P450 3A4","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C19","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","CYP3 family","Prostaglandin synthases",Cyclooxygenase,"CYP2 family: drug metabolising subset","Glycoprotein ho
rmone receptors","CYP1 family",Lipoxygenases,CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Infectious disease","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Phase I - Functionalization of compounds","Leishmania infection","Activation of NMDA receptors and post
synaptic events","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and surv
ival","Ethanol oxidation","Post NMDA receptor activation events","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs",Xenobiotics,"Anti-inf
lammatory response favouring Leishmania parasite infection","Endogenous sterols","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti
-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S39,ns-398,ns398,123653-11-2,123653112,"NS 398",NS398,N-(2-Cyclohexyloxy-4-nitrophenyl)methanesulfonamide,N(2Cyclohexyloxy4nitrophenyl)methanesulfonamide,N-(2-(Cyclohexyloxy)-4-nitrophenyl)methanesul
fonamide,N(2(Cyclohexyloxy)4nitrophenyl)methanesulfonamide,CHEMBL7162,CHEBI:73458,MFCD00882995,n-(2-(cyclohexyloxy)-4-nitrophenyl)-methanesulfonamide,n(2(cyclohexyloxy)4nitrophenyl)methanesulfonamide,
"Taisho NS 398",S,T3214,NS-398}

> <pdid>
PD020834

> <targets>
{COX-2}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{4553}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14980

> <plate>
PLATE 009

> <well>
A4

> <supplier_cmpd_name>
Mardepodect

> <ctcr_id>
4572

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14981

> <plate>
PLATE 009

> <well>
A5

> <supplier_cmpd_name>
JNJ-42165279

> <ctcr_id>
11752

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 29  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 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 N   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -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
    0.0021  -11.9998    0.0000 C   0  0
    1.3037  -12.7453    0.0000 C   0  0
    2.6001  -11.9908    0.0000 C   0  0
    2.5950  -10.4908    0.0000 C   0  0
    1.2934   -9.7453    0.0000 C   0  0
    3.9018  -12.7363    0.0000 F   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    0.0000    3.0000    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
  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
 17 12  1  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
 22 25  1  0
  6 26  1  0
  5 27  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14982

> <plate>
PLATE 009

> <well>
A6

> <supplier_cmpd_name>
Fluoroclebopride

> <ctcr_id>
12129

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(c(cc1C(=O)NC1CCN(CC1)Cc1ccc(cc1)F)Cl)N

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD2,HTR2A,HTR2B,HTR2C}

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

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fluoroclebopride,154540-49-5,154540495,CHEMBL125237,4-amino-5-chloro-N-(1-(4-fluorobenzyl)piperidin-4-yl)-2-methoxybenzamide,4amino5chloroN(1(4fluorobenzyl)piperidin4yl)2methoxybenzamide,4-Amino-5-ch
loro-N-(1-(4-fluorobenzyl)-4-piperidinyl)-2-methoxybenzamide,4Amino5chloroN(1(4fluorobenzyl)4piperidinyl)2methoxybenzamide,DTXSID10165659,BCP17738,EX-A1212,EXA1212,ZINC5998832,BDBM5,T3187}

> <pdid>
PD056473

> <targets>
{D2}

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

> <pubchem_cids>
{127887}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 39 43  0  0  0  0            999 V2000
    7.6588    4.7959    0.0000 Cl  0  0
    4.1954   -3.3457    0.0000 C   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
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5245    2.0171    0.0000 C   0  0
   -3.9217    1.4715    0.0000 O   0  0
   -2.2987    3.5008    0.0000 C   0  0
   -3.4682    4.4402    0.0000 C   0  0
   -3.2395    5.9227    0.0000 C   0  0
   -1.8413    6.4659    0.0000 C   0  0
   -1.6095    7.9487    0.0000 N   0  0
   -0.2098    8.4902    0.0000 C   0  0
    0.9581    7.5489    0.0000 O   0  0
    0.0221    9.9730    0.0000 C   0  0
   -1.1474   10.9124    0.0000 C   0  0
   -0.9187   12.3949    0.0000 C   0  0
    0.4795   12.9380    0.0000 C   0  0
    1.6490   11.9987    0.0000 C   0  0
    1.4203   10.5163    0.0000 C   0  0
    2.5904    9.5766    0.0000 C   0  0
    2.3641    8.0936    0.0000 C   0  0
    3.5351    7.1562    0.0000 C   0  0
    4.9325    7.7016    0.0000 C   0  0
    5.1588    9.1845    0.0000 C   0  0
    3.9878   10.1219    0.0000 C   0  0
   -0.6718    5.5266    0.0000 C   0  0
   -0.9005    4.0441    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
   -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
    1.5767   -2.8095    0.0000 N   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  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
 16 17  2  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  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 14 30  1  0
 30 31  2  0
 31 11  1  0
  8 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
 38  5  2  0
 38 39  1  0
 39  3  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14983

> <plate>
PLATE 009

> <well>
A7

> <supplier_cmpd_name>
Conivaptan hydrochloride

> <ctcr_id>
1151

> <supplier_cmpd_id>
.

> <smiles>
Cl.Cc1[nH]c2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AVPR1A,AVPR2}

> <broad_moa>
{"vasopressin receptor antagonist"}

> <synonyms>
{AKOS015895764,A810997,"Conivaptan hydrochloride",168626-94-6,168626946,"Conivaptan HCl",Vaprisol,"Conivaptan (hydrochloride)","YM 087",UNII-75L57R6X36,UNII75L57R6X36,"Conivaptan HCl (Vaprisol)",CI-10
25,CI1025,8626-94-6,8626946,CHEBI:31430,YM-087,YM087,75L57R6X36,C32H27ClN4O2,SMR00470,S2116}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{45108223,216322}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 42 45  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 N   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -1.2948   -3.7517    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
    3.8919   -5.2533    0.0000 S   0  0
    2.5915   -6.0008    0.0000 O   0  0
    3.8888   -6.7533    0.0000 O   0  0
    5.1900   -6.0066    0.0000 N   0  0
    5.1876   -7.5074    0.0000 C   0  0
    6.4839   -8.2622    0.0000 C   0  0
    6.4785   -9.7622    0.0000 C   0  0
    5.1768  -10.5075    0.0000 C   0  0
    3.8804   -9.7528    0.0000 C   0  0
    3.8859   -8.2528    0.0000 C   0  0
    2.5764  -10.4958    0.0000 N   0  0
    1.2805   -9.7389    0.0000 C   0  0
   -0.0235  -10.4819    0.0000 C   0  0
   -1.3195   -9.7249    0.0000 N   0  0
   -2.6234  -10.4680    0.0000 C   0  0
   -2.6315  -11.9679    0.0000 O   0  0
   -3.9194   -9.7110    0.0000 C   0  0
   -5.2238  -10.4517    0.0000 C   0  0
   -6.5175   -9.6925    0.0000 C   0  0
   -6.5069   -8.1926    0.0000 C   0  0
   -5.2026   -7.4518    0.0000 C   0  0
   -3.9089   -8.2110    0.0000 C   0  0
   -7.8218  -10.4333    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    7.7938   -3.0046    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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 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
 18 20  2  0
 18 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
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 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
 36 40  1  0
 15 41  1  0
 41 42  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14984

> <plate>
PLATE 009

> <well>
A8

> <supplier_cmpd_name>
Orexin 2 Receptor Agonist

> <ctcr_id>
12864

> <supplier_cmpd_id>
.

> <smiles>
c1(cccc(c1)C(=O)N(C)C)c1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)NCCNC(=O)c1cc(ccc1)C)OC

> <pd_targets>
{HCRTR1,HCRTR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Orexin receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Orexin and neuropeptides FF and QRFP bind to their respectiv
e receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Orexin 2 Receptor Agonist",1796565-52-0,1796565520,"1796565 52 0",CHEMBL3623075,VC-5220,VC5220,"VC 5220",Nag26,"Nag 26",GTPL9305,SCHEMBL18138813,BCP17168,EX-A1216,EXA1216,"EX A1216",MDK-5220,MDK5220
,"MDK 5220",BDBM50121214,AKOS030526668,ZINC473136423,ABM-565520,ABM565520,"ABM 565520",CS-5456,CS5456,"CS 5456",SB19183,"MDK-5220(Orexin-2 receptor a","MDK5220(Orexin2 receptor a","MDK 5220(Orexin 2 r
eceptor a",T3177}

> <pdid>
PD051488

> <targets>
{O2XR,Orexin Receptor (OX Receptor)}

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

> <pubchem_cids>
{91810287}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 27  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 N   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
   -2.6003   -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
   -6.4990   -0.7410    0.0000 C   0  0
   -7.8003   -1.4887    0.0000 N   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 N   0  0
   -9.0994   -3.7388    0.0000 C   0  0
   -7.8004   -2.9888    0.0000 C   0  0
  -11.6982   -3.7391    0.0000 C   0  0
  -12.9985   -2.9912    0.0000 N   0  0
  -14.2963   -3.7432    0.0000 C   0  0
  -14.2940   -5.2432    0.0000 C   0  0
  -12.9938   -5.9912    0.0000 C   0  0
  -11.6959   -5.2391    0.0000 N   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  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 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14985

> <plate>
PLATE 009

> <well>
A9

> <supplier_cmpd_name>
Eptapirone

> <ctcr_id>
12058

> <supplier_cmpd_id>
.

> <smiles>
Cn1c(=O)cnn(c1=O)CCCCN1CCN(CC1)c1ncccn1

> <pd_targets>
{HTR1A}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

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

> <broad_targets>
{HTR1A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{Eptapirone,179756-58-2,179756582,"F 11440",179756-85-5,179756855,UNII-3M824XRO8N,UNII3M824XRO8N,"Eptapirone (INN)","Eptapirone free base",F-11440,F11440,3M824XRO8N,"179756-58-2 (free base)","17975658
2 (free base)",SCHEMBL678195,CHEMBL2104230,DTXSID40170857,BCP30125,EX-A1215,EXA1215,ZINC2003628,MFCD08690608,ZB0,T3179}

> <pdid>
PD062833

> <targets>
{5-HT1A}

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

> <pubchem_cids>
{208928}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 31  0  0  0  0            999 V2000
    1.2873   -5.2494    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    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
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    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
    7.7906   -3.0071    0.0000 F   0  0
    2.5952   -6.0101    0.0000 O   0  0
    2.5973   -7.5110    0.0000 C   0  0
    1.3009   -8.2656    0.0000 C   0  0
    1.3061   -9.7656    0.0000 C   0  0
    2.6078  -10.5110    0.0000 C   0  0
    3.9042   -9.7565    0.0000 C   0  0
    3.8990   -8.2565    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
  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
  7 14  1  0
 14 15  1  0
  4 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
 20 22  1  0
 17 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_L2600_Neuronal signaling compound library

> <id>
14986

> <plate>
PLATE 009

> <well>
A10

> <supplier_cmpd_name>
DAA1106

> <ctcr_id>
13074

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)N(Cc1c(ccc(c1)OC)OC)c1c(ccc(c1)F)Oc1ccccc1

> <pd_targets>
{TSPO}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{"Other protein targets","Mitochondrial-associated proteins"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{TSPO}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{DAA-1106,DAA1106,220551-92-8,220551928,CHEMBL63064,UNII-3A8IVT5Q3P,UNII3A8IVT5Q3P,3A8IVT5Q3P,"N-(2,5-dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide","N(2,5dimethoxybenzyl)N(5fluoro2phenoxyphe
nyl)acetamide","N-((2,5-dimethoxyphenyl)methyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide","N((2,5dimethoxyphenyl)methyl)N(5fluoro2phenoxyphenyl)acetamide",C23H22FNO4,N-((2,N((2,5-Dimethoxyphenyl)methyl),
5Dimethoxyphenyl)methyl),T3173}

> <pdid>
PD056460

> <targets>
{"Peripheral benzodiazepine receptor ligand"}

> <classes>
{Others}

> <pubchem_cids>
{10430788}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 31  0  0  0  0            999 V2000
   -1.1509   -2.6325    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    0.7960   -4.3861    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
   -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 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -2.6061    7.5003    0.0000 N   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -3.9074    5.2525    0.0000 N   0  0
   -5.2060    6.0048    0.0000 C   0  0
   -6.5073    5.2571    0.0000 C   0  0
   -7.8064    6.0070    0.0000 C   0  0
   -9.1055    5.2571    0.0000 C   0  0
   -9.1055    3.7571    0.0000 N   0  0
   -7.8065    3.0070    0.0000 C   0  0
   -6.5075    3.7570    0.0000 C   0  0
   -1.2990    0.7500    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  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
 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
 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
  8 26  2  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 28  6  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14987

> <plate>
PLATE 009

> <well>
A11

> <supplier_cmpd_name>
Motesanib

> <ctcr_id>
2084

> <supplier_cmpd_id>
.

> <smiles>
CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12

> <pd_targets>
{KDR,ABL1,FGR,FLT1,FLT4,FLT3,EGFR,SLK,BLK,BRAF,MAP3K19,MAP3K7,MAP3K20,AURKC,RET,FRK,KIT,PDGFRB,YES1,LYN,PDGFRA,STK10,EPHA6,CIT,LCK,FYN,EIF2AK4,ABL2,CSF1R,RIPK2,JAK1,MAP3K2,HCK,PTK6,RAF1,FGFR1,MAP4K4,T
NNI3K,FGFR4,STK35,MAP3K3,DDR1,EPHA7}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase group","AGC protein kinase group","Tyrosine protein kinase VEGFR f
amily","Tyrosine protein kinase Abl family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase EGFR family","STE protein kinase STE20 family","TKL pro
tein kinase RAF family","STE protein kinase STE11 family","TKL protein kinase MLK family","Other protein kinase AUR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Eph family","A
GC protein kinase DMPK family","Other protein kinase PEK family","TKL protein kinase RIPK family","Tyrosine protein kinase JakA family","Tyrosine protein kinase FGFR family","Other protein kinase NKF4
 family","Tyrosine protein kinase DDR family","STE protein kinase SLK subfamily","TKL protein kinase TAK1 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase CRIK subfamily","Tyrosine pr
otein kinase SrcA","Other protein kinase GCN2 subfamily","STE protein kinase MEKK2","STE protein kinase MSN subfamily","TKL protein kinase HH498 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","TK: Ty
rosine kinase","STE20 family","TKL: Tyrosine kinase-like","Other protein kinases","DMPK family","STE11 family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","SLK subfamily
","RAF family","STE20 subfamily","Mixed Lineage Kinase (MLK) family","Aurora kinase (Aur) family","Other DMPK family kinases","PEK family","Receptor interacting protein kinase (RIPK) family","MSN subf
amily","NKF4 family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epid
ermal growth factor) receptor family","TAK1 subfamily","MLK subfamily","Type XIV RTKs: RET","Type XIII RTKs: Ephrin receptor family","GCN2 subfamily","Janus kinase (JakA) family","Type V RTKs: FGF (fi
broblast growth factor) receptor family","HH498 subfamily","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Immune System","Developmental Biology","Cellular responses to external stimuli","Cell Cycle","Extracellular matrix organization","Sign
aling by Receptor Tyrosine Kinases","Infectious disease","Signaling by GPCR","RNA Polymerase II Transcription","Innate Immune System","Nervous system development","Intracellular signaling by second me
ssengers","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Rho GTPases","Cellular responses to stress","Cytokine Signaling in Immune system",Mitotic,"MA
PK family signaling cascades","Non-integrin membrane-ECM interactions","Signaling by VEGF","Leishmania infection","Signaling by Insulin receptor","GPCR downstream signalling","Generic Transcription Pa
thway","Signaling by NTRKs","Toll-like Receptor Cascades","Axon guidance","PIP3 activates AKT signaling","Signaling by KIT in disease","Signaling by PDGFR in disease","Neutrophil degranulation","RHO G
TPase Effectors","HIV Infection","Response of EIF2AK4 (GCN2) to amino acid deficiency","Interferon Signaling","Mitotic G1 phase and G1/S transition","MAPK1/MAPK3 signaling","Signaling by FGFR in disea
se","Cellular Senescence","Signaling by FGFR","Signaling by Interleukins","VEGFA-VEGFR2 Pathway","Parasite infection","Leishmania parasite growth and survival","VEGF ligand-receptor interactions","Ins
ulin receptor signalling cascade","G alpha (q) signalling events","Transcriptional regulation by RUNX1","Signaling by NTRK1 (TRKA)","Toll Like Receptor 4 (TLR4) Cascade","RET signaling","PTEN Regulati
on","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network","Drug resistance of PDGFR mutants","EPH-Ephrin signaling","RHO GTPases activate CIT","Host Interactions of HIV factor
s","Signaling by ROBO receptors","Transcriptional Regulation by VENTX","Toll Like Receptor 5 (TLR5) Cascade","Antiviral mechanism by IFN-stimulated genes","G1 Phase","RAF/MAP kinase cascade","Signalin
g by FGFR1 in disease","Oxidative Stress Induced Senescence","Signaling by FGFR4","Interleukin-1 family signaling","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Anti-inflammatory res
ponse favouring Leishmania parasite infection","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Gastrin-CREB signalling pathway via PKC and MAPK","RUNX1 regulates tran
scription of genes involved in BCR signaling","Signalling to ERKs","MyD88-independent TLR4 cascade","Regulation of PTEN stability and activity","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Re
gulate PI3K/AKT Signaling","Imatinib-resistant PDGFR mutants","EPHA-mediated growth cone collapse","The role of Nef in HIV-1 replication and disease pathogenesis","Role of ABL in ROBO-SLIT signaling",
"MyD88 cascade initiated on plasma membrane","ISG15 antiviral mechanism","Cyclin D associated events in G1","Negative regulation of MAPK pathway","FGFR1 mutant receptor activation","Downstream signali
ng of activated FGFR4","Interleukin-1 signaling","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 synthesis","PI3K Cascade","EGFR Transactivation by Gastrin","Prolonged ERK activation events","TRI
F(TICAM1)-mediated TLR4 signaling","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef and signal transduction","MAP kinase activation","Negative feed
back regulation of MAPK pathway","Signaling by activated point mutants of FGFR1","FRS-mediated FGFR4 signaling","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex
","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{FLT1,FLT4,KDR,KIT}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{"OTESANIB (AMG706",Motesanib,453562-69-1,453562691,"AMG 706","N-(3,3-dimethylindolin-6-yl)-2-(pyridin-4-ylmethylamino)nicotinamide","N(3,3dimethylindolin6yl)2(pyridin4ylmethylamino)nicotinamide",AMG7
06,UNII-U1JK633AYI,UNIIU1JK633AYI,U1JK633AYI,CHEBI:51098,"453562-69-1 (free base)","453562691 (free base)",C22H23N5O,"Motesanib (USAN:INN)","Motesanib (AMG-706)","Motesanib (AMG706)",Mo,T2288,SY-Motes
anib,"Motesanib   (AMG-706)",MOTESANIB}

> <pdid>
PD012969

> <targets>
{c-Kit,PDGFR,VEGFR,KIT,VEGFR1/2/3}

> <classes>
{}

> <pubchem_cids>
{11667893}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 30  0  0  1  0            999 V2000
   12.2549    0.2674    0.0000 Cl  0  5
   -2.6395    3.8685    0.0000 O   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
    1.0625    1.6760    0.0000 C   0  0
    2.3045    0.9727    0.0000 C   0  0
    2.3045   -0.4040    0.0000 C   0  0  1  0  0  0
    3.2622   -1.0625    0.0000 N   0  0
    3.2622   -1.9005    0.0000 C   0  0
    0.0000   -1.9005    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
    0.0000    0.9727    0.0000 C   0  0
   -1.3618   -2.5589    0.0000 C   0  0
   -2.6462   -3.3336    0.0000 C   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
    2.3821   -1.8775    0.0000 O   0  0
    4.6577   -0.4958    0.0000 C   0  0
    5.8415   -1.4184    0.0000 C   0  0
    7.2549   -1.5708    0.0000 C   0  0
    6.3315   -2.7529    0.0000 C   0  0
    9.7549    0.2674    0.0000 H   0  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15  3  1  0
 15 16  2  0
 16  6  1  0
 16 12  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
 21 12  1  0
 21 22  1  1
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
M  CHG  2   1  -1  27   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14988

> <plate>
PLATE 009

> <well>
B2

> <supplier_cmpd_name>
Nalmefene hydrochloride

> <ctcr_id>
680

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=C)CC[C@@]35O)CC6CC6.[H+]

> <pd_targets>
{OPRD1,OPRM1,OPRK1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","RNA Polymerase II Transcription","GPCR ligand binding","GPCR downstream signalling","Generic Transcription Pathway","Class
 A/1 (Rhodopsin-like receptors)","G alpha (i) signalling events","Transcriptional Regulation by MECP2","Peptide ligand-binding receptors","Opioid Signalling","MECP2 regulates neuronal receptors and ch
annels","G-protein activation"}

> <broad_targets>
{OPRD1,OPRK1,OPRM1}

> <broad_moa>
{"opioid receptor antagonist"}

> <synonyms>
{"Nalmefene hydrochloride",58895-64-0,58895640,"Nalmefene HCl",Nalmefenehydrochloride,UNII-K7K69QC05X,UNIIK7K69QC05X,K7K69QC05X,"Revex (TN)","JF-1 HYDROCHLORIDE","JF1 HYDROCHLORIDE",SCHEMBL628721,CHEM
BL1201152,DTXSID70891705,BCP08346,MFCD07772293,AKOS016340557,CCG-221179,CCG221179,HS,T6221,Prestw-1490}

> <pdid>
PD013331

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5388881,57506750}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 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 O   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 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 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
   -9.0976    3.7432    0.0000 F   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 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   11.6003    2.2464    0.0000 O   0  0
   11.6003    0.7464    0.0000 C   0  0
   10.3010   -0.0032    0.0000 O   0  0
   12.9003   -0.0036    0.0000 C   0  0
   14.2003    0.7464    0.0000 C   0  0
   15.5003   -0.0036    0.0000 C   0  0
   15.5003   -1.5036    0.0000 O   0  0
   16.7995    0.7460    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  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 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 10 20  1  0
 20 21  2  0
 21  7  1  0
 21 22  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_L2600_Neuronal signaling compound library

> <id>
14989

> <plate>
PLATE 009

> <well>
B3

> <supplier_cmpd_name>
Flupirtine maleate

> <ctcr_id>
7105

> <supplier_cmpd_id>
.

> <smiles>
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D 9998",MLS006010189,SCHEMBL124708,SCHEMBL505668,HMS3884I11,s1334,AKOS015896217,CCG-268888,CCG268888,AS-11736,AS11736,SMR003875136,D9998,SW219388-1,SW2193881,S1334,"Flupirtine maleate"}

> <pdid>

> <targets>
{Antimetabolites}

> <classes>
{}

> <pubchem_cids>
{6536833}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 40 44  0  0  0  0            999 V2000
    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 N   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    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
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   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 N   0  0
    1.2990    3.7500    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -3.8955    5.2504    0.0000 C   0  0
   -5.1934    6.0025    0.0000 C   0  0
   -6.4936    5.2545    0.0000 C   0  0
   -6.4960    3.7545    0.0000 C   0  0
   -5.1981    3.0025    0.0000 C   0  0
   -5.2005    1.5025    0.0000 C   0  0
   -5.1941    7.5033    0.0000 N   0  0
   -6.4937    8.2539    0.0000 C   0  0
   -7.7926    7.5037    0.0000 O   0  0
   -6.4944    9.7547    0.0000 C   0  0
   -7.7923   10.5069    0.0000 C   0  0
   -7.7900   12.0069    0.0000 C   0  0
   -6.4898   12.7548    0.0000 C   0  0
   -5.1919   12.0028    0.0000 C   0  0
   -5.1942   10.5028    0.0000 C   0  0
   -3.8910   12.7512    0.0000 C   0  0
   -3.8877   14.2512    0.0000 F   0  0
   -2.5933   11.9988    0.0000 F   0  0
   -2.5904   13.4986    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
  3  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  2  0
 17 19  1  0
 19 11  1  0
 19 20  1  0
 16 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
 26 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14990

> <plate>
PLATE 009

> <well>
B4

> <supplier_cmpd_name>
GNF-7

> <ctcr_id>
11993

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{GCK,TNK2}

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

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

> <pdid>
PD038142

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

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

> <pubchem_cids>
{11478363}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 38 37  0  0  0  0            999 V2000
   13.8990    3.3937    0.0000 H   0  3
   11.3990    3.3937    0.0000 H   0  3
    8.8990    3.3937    0.0000 Cl  0  5
    6.3990    3.3937    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
   -2.5775    7.5047    0.0000 C   0  0
   -1.2740    8.2485    0.0000 C   0  0
    0.0228    7.4945    0.0000 C   0  0
    1.3242    8.2405    0.0000 C   0  0
    1.3288    9.7405    0.0000 C   0  0
    2.6301   10.4865    0.0000 F   0  0
    0.0321   10.4945    0.0000 C   0  0
   -1.2693    9.7485    0.0000 C   0  0
   -3.8739    8.2610    0.0000 C   0  0
   -5.1779    7.5195    0.0000 C   0  0
   -6.4720    8.2780    0.0000 C   0  0
   -6.4622    9.7779    0.0000 C   0  0
   -7.7563   10.5364    0.0000 F   0  0
   -5.1583   10.5194    0.0000 C   0  0
   -3.8642    9.7610    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
 15 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
 18 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
 10 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36  7  1  0
 36 37  1  0
 37 38  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14992

> <plate>
PLATE 009

> <well>
B6

> <supplier_cmpd_name>
Lomerizine hydrochloride

> <ctcr_id>
5751

> <supplier_cmpd_id>
.

> <smiles>
[H+].[H+].[Cl-].[Cl-].COc1ccc(CN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4)c(OC)c1OC

> <pd_targets>
{FFP,HTT,LMNA,RCE1,CACNA1B,CACNA2D1,CACNB1,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein","Ion channel",Transporter,Transferase,"Voltage-gated ion channel","Primary active transporter","Voltage-gated calcium channel","ATP-binding casse
tte","ABCB subfamily"}

> <pathway_chembl>
{"Ion channels",Transporters,"Voltage-gated ion channels","ATP-binding cassette transporter family","Voltage-gated calcium channels","ABCB subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Neuronal System",Metabolism,"RNA Polymerase II Transcription",Mitotic,"Transmission across Chemical Synapses","Abacavir transport and metabolism","Gene
ric Transcription Pathway","M Phase","Presynaptic depolarization and calcium channel opening","Abacavir transmembrane transport","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase",
"Regulation of MECP2 expression and activity","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CACNA1B,SCN5A}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"Lomerizine hydrochloride",101477-54-7,101477547,"Lomerizine dihydrochloride","Lomerizine HCl",KB-2796,KB2796,"LOMERIZINE 2HCL",UNII-3W473D5LIY,UNII3W473D5LIY,3W473D5LIY,MFCD01703867,Terranas,DSSTox_
CID_26427,DSSToxCID26427,DSSTox-CID-26427,"DSSTox CID 26427",DSSTox_RID_81605,DSSToxRID81605,DSSTox-RID-81605,"DSSTox RID 81605",DSSTox_GSID_46427,DSSToxGSID46427,DSSTox-GSID-46427,"DSSTox GSID 46427"
,"KB 2796",CAS-101477-54-7,CAS101477547,S4084}

> <pdid>
PD013067

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{67108292,122125}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 42 43  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 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
   -1.2990    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
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 N   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 O   0  0
   -3.9230   -9.7451    0.0000 C   0  0
   -5.2264  -10.4892    0.0000 C   0  0
   -5.2368  -11.9892    0.0000 C   0  0
   -6.5410  -12.7302    0.0000 C   0  0
   -7.8349  -11.9712    0.0000 C   0  0
   -9.1390  -12.7122    0.0000 F   0  0
   -7.8245  -10.4712    0.0000 C   0  0
   -6.5203   -9.7302    0.0000 C   0  0
    9.0003   -4.1236    0.0000 O   0  0
    9.0003   -5.6236    0.0000 C   0  0
    7.7010   -6.3731    0.0000 O   0  0
   10.3003   -6.3736    0.0000 C   0  0
   11.6003   -5.6236    0.0000 C   0  0
   12.8989   -6.3744    0.0000 O   0  0
   11.6017   -4.1227    0.0000 C   0  0
   12.9017   -3.3727    0.0000 C   0  0
   14.2003   -4.1236    0.0000 O   0  0
   12.9031   -1.8727    0.0000 O   0  0
   11.6015   -7.1535    0.0000 C   0  0
   10.3028   -7.9041    0.0000 O   0  0
   12.9007   -7.9033    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
  8 10  1  0
 10 11  2  0
 11  4  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 16  1  0
 18 22  1  0
 22 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
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 34 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14993

> <plate>
PLATE 009

> <well>
B7

> <supplier_cmpd_name>
Mosapride Citrate

> <ctcr_id>
1324

> <supplier_cmpd_id>
.

> <smiles>
CCOc1cc(N)c(Cl)cc1C(=O)NCC2CN(CCO2)Cc3ccc(F)cc3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mosapride citrate",112885-42-4,112885424,AS-4370,AS4370,Gasmotin,"Mosapride (citrate)",TAK-370,TAK370,Gasmot,DSSTox_CID_26207,DSSToxCID26207,DSSTox-CID-26207,"DSSTox CID 26207",DSSTox_RID_81436,DSST
oxRID81436,DSSTox-RID-81436,"DSSTox RID 81436",DSSTox_GSID_46207,DSSToxGSID46207,DSSTox-GSID-46207,"DSSTox GSID 46207",CAS-112885-42-4,CAS112885424,C21H25ClFN3O3.C6H8O7,MLS006011997,C27H33ClFN3O10,SCH
EMBL258620,CHEMBL17331,T6597,S1385,SAM001246713,"Mosapride Citrate",CPD000469200}

> <pdid>

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{119583}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 14  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 N   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
    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
   -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  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 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14994

> <plate>
PLATE 009

> <well>
B8

> <supplier_cmpd_name>
Guanabenz Acetate

> <ctcr_id>
1218

> <supplier_cmpd_id>
.

> <smiles>
NC(=N)N/N=C/c1c(Cl)cccc1Cl

> <pd_targets>
{CYP2D6,HIF1A,LMNA,CYP1A2,TSHR,CHRM1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 1","Peptide recept
or (family A GPCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Glycohormone receptor","Monoamine receptor","Cytochrome P450 2D6","Cytochrome P45
0 1A1","Acetylcholine receptor"}

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

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle",Disease,"Signal Transduction","Biological oxidations","Cellular responses to stress",Mitotic,"Infectious disease","Signaling by GPCR",
"Phase I - Functionalization of compounds","Cellular response to hypoxia","M Phase","Leishmania infection","GPCR ligand binding","Cytochrome P450 - arranged by substrate type","Oxygen-dependent prolin
e hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)",Xenobiotics,"Mitotic Anaphase","Ant
i-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-deal
kylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C}

> <broad_moa>
{"adrenergic receptor agonist"}

> <synonyms>
{guanabenz,"Guanabenz acetate","Wy 8678 base",Guanabenzum,"Wy 8678",Wy-8678,Wy8678,NSC-68982,NSC68982,"N-(2,6-Dichlorobenzylidene)-N'-amidinohydrazine","N(2,6Dichlorobenzylidene)N'amidinohydrazine",50
51-62-7,5051627,"((2,6-Dichlorobenzylidene)amino)guanidine","((2,6Dichlorobenzylidene)amino)guanidine",UNII-GGD30112WC,UNIIGGD30112WC,Hydrazinecarboximidamide,2-((2,2((2,6-dic,6dic,"NSC 68982",Guanabe
nz}

> <pdid>
PD013220

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5702063}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  1  0            999 V2000
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.4522    2.0983    0.0000 C   0  0
    3.8856    1.6562    0.0000 C   0  0
    4.2194    0.1938    0.0000 C   0  0
    3.1198   -0.8265    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   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
    0.7500   -1.5574    0.0000 C   0  0  2  0  0  0
    1.3993   -2.9127    0.0000 O   0  0
    0.5521   -4.1515    0.0000 C   0  0
    1.2002   -5.5043    0.0000 O   0  0
   -0.9435   -4.0368    0.0000 C   0  0
   -0.0031    3.2314    0.0000 C   0  0
   -1.3032    3.9795    0.0000 O   0  0
    1.2947    3.9836    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  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  1  1  0
 15 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14995

> <plate>
PLATE 009

> <well>
B9

> <supplier_cmpd_name>
Eslicarbazepine Acetate

> <ctcr_id>
11221

> <supplier_cmpd_id>
.

> <smiles>
c12c(cccc1)N(c1ccccc1C[C@@H]2OC(=O)C)C(=O)N

> <pd_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,P2RX4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Ligand-gated ion channel","Voltage-gated sodium channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
{SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{"Eslicarbazepine acetate",236395-14-5,236395145,"BIA 2-093","BIA 2093",Aptiom,Zebinix,Exalief,Stedesa,BIA-2-093,BIA2093,Erelib,Pazzul,"Eslicarbazepine (acetate)",UNII-BEA68ZVB2K,UNIIBEA68ZVB2K,"(S)-5
-Carbamoyl-10,11-dihydro-5H-dibenzo(b,f)azepin-10-yl acetate","(S)5Carbamoyl10,11dihydro5Hdibenzo(b,f)azepin10yl acetate",BEA68ZVB2K,S,T3285,"Eslicarbazepine Acetate"}

> <pdid>
PD002613

> <targets>
{Beta-secretase,Sodium Channel}

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

> <pubchem_cids>
{179344}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 15  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
    1.2946    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
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7481    0.0000 O   0  0
   -5.2095    7.4959    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
  3  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  2  0
 13 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14996

> <plate>
PLATE 009

> <well>
B10

> <supplier_cmpd_name>
Pikamilone

> <ctcr_id>
11223

> <supplier_cmpd_id>
.

> <smiles>
c1cc(cnc1)C(=O)NCCCC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"Butanoic acid, 4-((3-pyridinylcarbonyl)amino)-","Butanoic acid, 4((3pyridinylcarbonyl)amino)",34562-97-5,34562975,"4-(Nicotinamido)butanoic acid","4(Nicotinamido)butanoic acid",Pikamilone,Picamilon,
Nicotinoyl-GABA,NicotinoylGABA,Pikamilon,N-(3-Carboxypropyl)nicotinamide,N(3Carboxypropyl)nicotinamide,UNII-0S5N9SEK4N,UNII0S5N9SEK4N,"Pikamilone (sodium)",0S5N9SEK4N,N-nicotinoyl-gamma-amin,Nnicotino
ylgammaamin,T3290}

> <pdid>
PD056495

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{60608}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 25  0  0  0  0            999 V2000
    7.4133   -1.1375    0.0000 H   0  3
    4.9133   -1.1375    0.0000 Cl  0  5
    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
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   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 N   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7890   -1.5185    0.0000 C   0  0
   -9.0920   -0.7751    0.0000 N   0  0
  -10.3872   -1.5316    0.0000 C   0  0
  -10.3796   -3.0316    0.0000 C   0  0
   -9.0768   -3.7750    0.0000 C   0  0
   -7.7816   -3.0185    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 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  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 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 23 24  1  0
 24  3  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14997

> <plate>
PLATE 009

> <well>
B11

> <supplier_cmpd_name>
Piribedil

> <ctcr_id>
6165

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].C1Oc2ccc(CN3CCN(CC3)c4ncccn4)cc2O1

> <pd_targets>
{LMNA,PMP22,CYP2C19,CHRM1,CYP2D6,CYP3A4,CYP1A2,DRD2,ADRA1A,HTR2B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,HTR1A,NFKB1,DRD3,DRD4,ADRA1B,KMT2A,MEN1}

> <pathway_gtopdb>
{"Other nuclear protein","Unclassified protein",Enzyme,"Membrane receptor","Other cytosolic protein","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Reader,"Cytochrome P
450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P450 family 2D","
Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 2C19","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 1A1","Dopamine receptor","Adrenergic
 receptor","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP3 family","CYP1 family","Dopamine receptors",Adren
oceptors,"5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology",Metabolism,"Signal Transduction","Immune System",Mitotic,"Nervous system development","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Cytokine
 Signaling in Immune system","M Phase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","GPCR ligand binding","Biosynthesis of specialized pr
oresolving mediators (SPMs)","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-der
ived SPMs","Interleukin-1 family signaling","Mitotic Anaphase",Xenobiotics,"Amine ligand-binding receptors","Biosynthesis of maresins","Interleukin-1 signaling","Nuclear Envelope (NE) Reassembly","CYP
2E1 reactions","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Dopamine receptors",Adrenoceptors,"Serotonin
 receptors","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA2A,ADRA2C,DRD2,DRD3,DRD4,HTR1A,HTR2B}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{RESTW98,"Piribedil hydrochloride",78213-63-5,78213635,"2-(4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl)pyrimidine;hydrochloride","2(4(1,3benzodioxol5ylmethyl)piperazin1yl)pyrimidine;hydrochloride",SR
-01000076091,SR01000076091,"2-(4-Piperonyl-1-piperazinyl)pyrimidine hydrochloride","2(4Piperonyl1piperazinyl)pyrimidine hydrochloride","Pyrimidine, 2-(4-piperonyl-1-piperazinyl)-, hydrochloride","Pyri
midine, 2(4piperonyl1piperazinyl), hydrochloride",T3278,Prestw-980,Piribedil}

> <pdid>
PD000220

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3038520,50986659}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
14998

> <plate>
PLATE 009

> <well>
C2

> <supplier_cmpd_name>
Metadoxine

> <ctcr_id>
11228

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    4.8105   -4.8024    0.0000 C   0  0
    3.3277   -4.5763    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    0.9074   -5.5222    0.0000 O   0  0
    2.9354   -7.1458    0.0000 O   0  0
    2.7822   -3.1780    0.0000 C   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 S   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 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  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
 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
 20  9  1  0
 20 21  2  0
 21  6  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
14999

> <plate>
PLATE 009

> <well>
C3

> <supplier_cmpd_name>
Zaltoprofen

> <ctcr_id>
2901

> <supplier_cmpd_id>
.

> <smiles>
CC(C(O)=O)c1ccc2Sc3ccccc3C(=O)Cc2c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{zaltoprofen,74711-43-6,74711436,"2-(10-oxo-10,11-dihydrodibenzo(b,f)thiepin-2-yl)propanoic acid","2(10oxo10,11dihydrodibenzo(b,f)thiepin2yl)propanoic acid",Soleton,89482-00-8,89482008,"CN 100",CN-100
,CN100,C17H14O3S,"2-(10,11-Dihydro-10-oxodibenzo(b,f)thiepin-2-yl)propionic Acid","2(10,11Dihydro10oxodibenzo(b,f)thiepin2yl)propionic Acid",10,11-Dihydro-alpha-methyl-10-oxodibenzo(b,11Dihydroalphame
thyl10oxodibenzo(b,f,T6737,S3008,Zaltoprofen}

> <pdid>
PD010506

> <targets>
{COX}

> <classes>
{Neuronal Signaling,Immunology/Inflammation}

> <pubchem_cids>
{5720}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 35 36  0  0  0  0            999 V2000
   11.5279   -5.8514    0.0000 H   0  3
    9.0279   -5.8514    0.0000 Cl  0  5
    0.7549   -8.5847    0.0000 C   0  0
    2.2459   -8.7488    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.6747   -6.1134    0.0000 N   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 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
   -2.5987    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
   -6.4947    0.7442    0.0000 Cl  0  0
   -3.8967    0.7484    0.0000 C   0  0
    5.1017   -6.1218    0.0000 C   0  0
    6.5271   -5.6548    0.0000 O   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.5071   -8.7638    0.0000 C   0  0
    4.8900  -10.1319    0.0000 C   0  0
    5.7654  -11.3509    0.0000 O   0  0
    5.1482  -12.7190    0.0000 C   0  0
    6.0214  -13.9387    0.0000 C   0  0
    5.4018  -15.3047    0.0000 C   0  0
    3.9089  -15.4511    0.0000 C   0  0
    3.0357  -14.2315    0.0000 C   0  0
    3.6553  -12.8655    0.0000 C   0  0
  3  4  1  0
  4  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
 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 17  1  0
  7 24  1  0
 24 25  2  0
 24 26  1  0
 26  5  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
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15000

> <plate>
PLATE 009

> <well>
C4

> <supplier_cmpd_name>
Nefazodone hydrochloride

> <ctcr_id>
6177

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CCC1=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C(=O)N1CCOc4ccccc4

> <pd_targets>
{KMT2A,MEN1,LMNA,MAPT,NPSR1,ACHE,HTR2A,SLC6A4,HTR1A,SLC6A2,CYP3A4,ADRA1A,DRD2,HTR2C,ABCB11,ADRA2A,ADRA2C,SLC6A3,HRH1,CHRM2,ABCB1,ABCC4,ADRA1B,KCNH2}

> <pathway_gtopdb>
{"Epigenetic regulator","Other nuclear protein","Other cytosolic protein","Membrane receptor",Enzyme,Transporter,"Ion channel",Reader,"Family A G protein-coupled receptor",Hydrolase,"Electrochemical t
ransporter","Cytochrome P450","Primary active transporter","Voltage-gated ion channel",Bromodomain,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","SLC superfamily of solu
te carriers","Cytochrome P450 family 3","ATP-binding cassette","Potassium channels","Short peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter transporter family","Cytochrom
e P450 family 3A","ABCB subfamily","ABCC subfamily","Voltage-gated potassium channel","Neuropeptide receptor","Serotonin receptor","Cytochrome P450 3A4","Adrenergic receptor","Dopamine receptor","Hist
amine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","G protein-coupled receptors","Acetylcholine turnover","SLC superfamily of solute carriers","Cytochrome P450","ATP-binding cassette transporter family","
Voltage-gated ion channels","Neuropeptide S receptor","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","CYP3 family",Adrenoceptors,"Dopamine receptors","ABCB subfamily","Hist
amine receptors","Acetylcholine receptors (muscarinic)","ABCC subfamily","Potassium channels","Monoamine transporter subfamily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Disease,Metabolism,"Signal Transduction",Hemostasis,"Muscle contraction",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Metabolism of lipids","Si
gnaling by GPCR","Disorders of transmembrane transporters","Abacavir transport and metabolism","Platelet activation","signaling and aggregation","Cardiac conduction","M Phase","Neurotransmitter recept
ors and postsynaptic signal transmission","Leishmania infection","Phospholipid metabolism","GPCR ligand binding","Neurotransmitter clearance","SLC transporter disorders","Biosynthesis of specialized p
roresolving mediators (SPMs)","Metabolism of steroids","Abacavir transmembrane transport","Response to elevated platelet cytosolic Ca2+","Phase 3 - rapid repolarisation","Mitotic Metaphase and Anaphas
e","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Glycerophospholipid biosynthesis","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from 
the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infant
ile (PKDYS)","Platelet degranulation","Mitotic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Amine ligand-bin
ding receptors","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cyt
okines production","Serotonin receptors","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Dopamine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Histamine recept
ors","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA2A,CYP3A4,HTR1A,HTR2A,HTR2C,SLC6A2,SLC6A3,SLC6A4}

> <broad_moa>
{"adrenergic inhibitor","norepinephrine reuptake inhibitor","serotonin receptor antagonist","serotonin reuptake inhibitor"}

> <synonyms>
{RESTW115,"NEFAZODONE HYDROCHLORIDE",82752-99-6,82752996,"Nefazodone Hcl",Serzone,Dutonin,Menfazona,Rulivan,Reseril,"BMY 13754","Nefazodone (hydrochloride)",BMY-13754,BMY13754,Nefadar,UNII-27X63J94GR,
UNII27X63J94GR,MJ-13754-1,MJ137541,"MJ 13,754-1","MJ 13,7541",CHEBI:7495,27X63J94GR,MFCD00935760,DSSTox_CID_,DSSToxCID,DSSTox-CID-,"DSSTox CID",T3275,SAM001246653,Prestw-1152,"Nefazodone hydrochloride
",CPD000449297,"Nefazodone HCl"}

> <pdid>
PD001694

> <targets>
{5-HT Receptor,Adrenergic Receptor}

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

> <pubchem_cids>
{25137870,54911}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 37  0  0  1  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  2  0  0  0
   -1.2991    2.2500    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  0  0  0
   -4.7631   -0.2500    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 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -6.4952   -3.7500    0.0000 C   0  0  1  0  0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0933   -5.2500    0.0000 C   0  0  1  0  0  0
   -9.9593   -5.7500    0.0000 O   0  0
   -9.0933   -3.7500    0.0000 C   0  0  1  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0  2  0  0  0
   -7.7942   -1.5000    0.0000 C   0  0
   -6.4952   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962   -0.5000    0.0000 C   0  0
  -10.5444   -4.0429    0.0000 C   0  0
  -10.9873   -5.4761    0.0000 O   0  0
  -11.2245   -3.3098    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  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  3
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 16  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 10  1  0
 27 15  1  0
 27 28  1  6
 22 29  1  0
 29 30  1  0
 29 31  2  0
 12 32  1  0
 32  6  1  0
 32 33  1  1
 33  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15001

> <plate>
PLATE 009

> <well>
C5

> <supplier_cmpd_name>
alpha-Boswellic acid

> <ctcr_id>
13683

> <supplier_cmpd_id>
.

> <smiles>
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LPHABOSWELLIC ACI","alpha-Boswellic acid","alphaBoswellic acid",471-66-9,471669,"Boswellic acid, alpha",CHEMBL395428,"(4R)-3alpha-Hydroxyolean-12-en-24-oic acid","(4R)3alphaHydroxyolean12en24oic aci
d",Q63392254,"alpha-Boswellic Acid;","alphaBoswellic Acid;","3alpha-Hydroxy-12-oleanen-24-oic acid","3alphaHydroxy12oleanen24oic acid",SCHEMBL4379676,HY-N0611,HYN0611,BDBM50237598,s5391,Z,T3248}

> <pdid>
PD056748

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{637234}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 11  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
   -1.3032    3.7490    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  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10  3  1  0
 10 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15002

> <plate>
PLATE 009

> <well>
C6

> <supplier_cmpd_name>
Vanillin

> <ctcr_id>
3977

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(C=O)ccc1O

> <pd_targets>
{TRIM33,ALDH5A1,ALDH1A1,ABAT,HPGD,TRIM24,PNLIP,TRPV3}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Reader,Isomerase,Oxidoreductase,Transferase,Hydrolase,"Voltage-gated ion channel",Bromodomain,"Transient receptor potential channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","Chromatin modifying enzymes","GABA turnover","Eicosanoid turnover",Hydrolases,"Voltage-gated ion channels","Enzymatic bromodomain-containing proteins","Prostaglandin synthases
","Transient Receptor Potential channels","TIF1 family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,Disease,"Transport of small molecules","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Biological oxidations"
,"Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","Ion channel transport","Generic Transcription Pathway
","Neurotransmitter release cycle","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by FGFR in disease","Metabolism of fat-soluble vita
mins","Stimuli-sensing channels","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","GABA synthesis",release,"reuptake and degradation","Ethanol oxidation","Biosynthesis of DHA-derived SPMs"
,"Signaling by FGFR1 in disease","Retinoid metabolism and transport","TRP channels","Downregulation of SMAD2/3:SMAD4 transcriptional activity","Degradation of GABA","Biosynthesis of D-series resolvins
","FGFR1 mutant receptor activation","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{ABAT,ALDH5A1}

> <broad_moa>
{}

> <synonyms>
{vanillin,4-Hydroxy-3-methoxybenzaldehyde,4Hydroxy3methoxybenzaldehyde,121-33-5,121335,Vanillaldehyde,p-Vanillin,pVanillin,"Vanillic aldehyde",Vanilla,Vanilline,"Benzaldehyde, 4-hydroxy-3-methoxy-","B
enzaldehyde, 4hydroxy3methoxy",Lioxin,2-Methoxy-4-formylphenol,2Methoxy4formylphenol,3-Methoxy-4-hydroxybenzaldehyde,3Methoxy4hydroxybenzaldehyde,4-Hydroxy-m-anisaldehyde,4Hydroxymanisaldehyde,4-Hydro
xy,4Hydroxy,T6717,S3071,Vanillin,Vanillin}

> <pdid>
PD010486

> <targets>
{Others,Endogenous Metabolite}

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

> <pubchem_cids>
{1183}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 36  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
   -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   -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   -5.2508    0.0000 C   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 C   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  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
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
   -1.3103    5.2459    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    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  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  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
  6 20  1  0
  4 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 26 28  1  6
 28 29  2  0
 28 30  1  0
 25 31  1  1
 24 32  1  6
 23 33  1  1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15003

> <plate>
PLATE 009

> <well>
C7

> <supplier_cmpd_name>
Wogonoside

> <ctcr_id>
12458

> <supplier_cmpd_id>
.

> <smiles>
COc1c(cc(c2c1oc(cc2=O)c1ccccc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

> <pd_targets>
{KDM4E,FFP,TDP1,ALDH1A1,HPGD,KDM1A}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Transferase,Hydrolase,Oxidoreductase,"Lysine demethylase","Jumonji domain-containing","Lysine-specific demethylase"}

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

> <pathway_reactome>
{"DNA Repair",Metabolism,"Signal Transduction","DNA Double-Strand Break Repair","Biological oxidations","Metabolism of lipids","Intracellular signaling by second messengers","Nonhomologous End-Joining
 (NHEJ)","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","P
TEN Regulation","Biosynthesis of D-series resolvins","Regulation of PTEN gene transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Wogonoside,Oroxindin,51059-44-0,51059440,"Wogonin 7-O-glucuronide","Wogonin 7Oglucuronide",UNII-ETX4944Z3R,UNIIETX4944Z3R,CHEBI:61282,"5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide","5,7dihyd
roxy8methoxyflavone 7ObetaDglucuronide",CHEMBL464732,ETX4944Z3R,"wogonin 7-O-beta-D-glucuronide","wogonin 7ObetaDglucuronide",MFCD08704808,MEGxp0_000537,MEGxp0000537,MEGxp0-000537,"MEGxp0 000537",ACon
1_000851,ACon1000851,ACon1-000851,"ACon1 000851",DTXSI,T3318}

> <pdid>
PD056528

> <targets>
{GABA}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{3084961}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 25  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 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -5.1961   -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
   -1.2990   -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
   -1.2990    0.7500    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  0
  8 10  1  0
 10 11  1  1
 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
 19  3  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22  5  2  0
 22 10  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15004

> <plate>
PLATE 009

> <well>
C8

> <supplier_cmpd_name>
Nuciferine

> <ctcr_id>
8136

> <supplier_cmpd_id>
.

> <smiles>
COc1cc2CCN(C)[C@@H]3Cc4ccccc4c(c1OC)c23

> <pd_targets>
{DRD2}

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

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

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nuciferine,475-83-2,475832,Nuciferin,"Sanjoinine E",l-Nuciferine,lNuciferine,(-)-Nucipherine,()Nucipherine,"(R)-1,2-Dimethoxyaporphine","(R)1,2Dimethoxyaporphine",UNII-W26UEB90B7,UNIIW26UEB90B7,(-)-n
uciferine,()nuciferine,"(R)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline","(R)1,2dimethoxy6methyl5,6,6a,7tetrahydro4Hdibenzo(de,g)quinoline",W26UEB90B7,"Lotus Leaf Extract",l-5
,l5,T3369,NSC785145}

> <pdid>
PD056568

> <targets>
{5-HT Receptor,Dopamine Receptor}

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

> <pubchem_cids>
{10146}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 37 40  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
    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
   -1.6523   -5.1712    0.0000 C   0  0
   -3.0999   -4.7779    0.0000 C   0  0
   -2.7066   -3.3304    0.0000 C   0  0
   -4.3985   -5.5180    0.0000 C   0  0
   -4.4064   -7.0180    0.0000 O   0  0
   -5.6938   -4.7616    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -2.6111   12.0004    0.0000 C   0  0
   -3.9089   12.7526    0.0000 C   0  0
   -3.9066   14.2526    0.0000 C   0  0
   -2.6064   15.0005    0.0000 C   0  0
   -1.3085   14.2485    0.0000 C   0  0
   -1.3108   12.7485    0.0000 C   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -0.0122   10.5002    0.0000 C   0  0
   -0.0113   12.0002    0.0000 F   0  0
    1.2866    9.7498    0.0000 F   0  0
    1.2872   11.2496    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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
 19 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  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 25 32  1  0
 32 33  2  0
 33 22  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15005

> <plate>
PLATE 009

> <well>
C9

> <supplier_cmpd_name>
Siponimod

> <ctcr_id>
8220

> <supplier_cmpd_id>
.

> <smiles>
CCc1cc(ccc1CN2CC(C2)C(O)=O)C(/C)=N/OCc3ccc(C4CCCCC4)c(c3)C(F)(F)F

> <pd_targets>
{S1PR5,S1PR3,S1PR1,S1PR4}

> <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 (S1P) receptors"}

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

> <broad_targets>
{S1PR1}

> <broad_moa>
{"sphingosine 1-phosphate receptor modulator"}

> <synonyms>
{Siponimod,1230487-00-9,1230487009,"BAF312 (Siponimod)",BAF-312(SiponiMod),BAF312(SiponiMod),BAF-312,BAF312,UNII-RR6P8L282I,UNIIRR6P8L282I,NVP-BAF312-NX,NVPBAF312NX,RR6P8L282I,CHEMBL2336071,"Siponimod
 (INN)","Siponimod (WHO-DD)","Siponimod (WHODD)","Siponimod (USAN)","Siponimod (USAN/INN)","Siponimod (USAN:INN)",SCHEMBL64169,T6403,S7179}

> <pdid>
PD012981

> <targets>
{S1P Receptor,LPL Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{44599207}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 33  0  0  1  0            999 V2000
   -2.9219   -7.3759    0.0000 C   0  0
   -1.4309   -7.5400    0.0000 C   0  0
   -0.5420   -6.3307    0.0000 C   0  0
    0.9498   -6.4949    0.0000 N   0  0
    1.8372   -5.2877    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
   -2.5973    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  2  0  0  0
   -5.1937    3.0092    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1887    6.0105    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
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    3.3372   -5.2929    0.0000 N   0  0
    4.2151   -6.5101    0.0000 C   0  0
    3.4940   -7.8274    0.0000 C   0  0
    4.2774   -9.1065    0.0000 C   0  0
    5.7769   -9.0676    0.0000 C   0  0
    6.4930   -7.7496    0.0000 C   0  0
    5.7096   -6.4704    0.0000 C   0  0
    6.4252   -5.1522    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 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 19 21  2  0
 21  9  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24  5  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
 30 31  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15006

> <plate>
PLATE 009

> <well>
C10

> <supplier_cmpd_name>
Ponesimod

> <ctcr_id>
8215

> <supplier_cmpd_id>
.

> <smiles>
CCC\N=C\1/S\C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)\C(=O)N1c3ccccc3C

> <pd_targets>
{S1PR4,S1PR1,S1PR5,S1PR3}

> <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 (S1P) receptors"}

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

> <broad_targets>
{S1PR1}

> <broad_moa>
{"sphingosine 1-phosphate receptor agonist"}

> <synonyms>
{Ponesimod,854107-55-4,854107554,UNII-5G7AKV2MKP,UNII5G7AKV2MKP,ACT-128800,ACT128800,CHEMBL1096146,5G7AKV2MKP,"Ponesimod (USAN:INN)","ACT 128800","Ponesimod (USAN/INN)","Ponesimod,ACT-128800","Ponesim
od,ACT128800",GTPL9320,"Ponesimod (ACT-128800)","Ponesimod (ACT128800)",SCHEMBL15477934,SCHEMBL15477937,DTXSID50234631,AM,T3258,S8241}

> <pdid>
PD046939

> <targets>
{S1P Receptor,LPL Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{11363176}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 18  0  0  1  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  0  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
   -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
   -2.6012    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  1  0
  3  4  1  6
  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
 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15007

> <plate>
PLATE 009

> <well>
C11

> <supplier_cmpd_name>
Levodropropizine

> <ctcr_id>
7863

> <supplier_cmpd_id>
.

> <smiles>
OC[C@H](O)CN1CCN(CC1)c2ccccc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antitussive}

> <synonyms>
{+)DROPROPIZIN,(+)-Dropropizine,(+)Dropropizine,"(R)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol","(R)3(4Phenylpiperazin1yl)propane1,2diol",99291-24-4,99291244,UNII-FS5K818KA7,UNIIFS5K818KA7,"(2R)-3-(4
-phenylpiperazin-1-yl)propane-1,2-diol","(2R)3(4phenylpiperazin1yl)propane1,2diol","Dropropizine S-form","Dropropizine Sform",FS5K818KA7,Levdropropizina,"Levdropropizina (Latin,Spanish)","BRN 3592398"
,S4131,Levodropropizine}

> <pdid>
PD001510

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{688451}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15008

> <plate>
PLATE 009

> <well>
D2

> <supplier_cmpd_name>
Isosteviol

> <ctcr_id>
11760

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 15  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
    1.3032   -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
   -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
  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
  7 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15009

> <plate>
PLATE 009

> <well>
D3

> <supplier_cmpd_name>
Elemicin

> <ctcr_id>
12041

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(cc(c1OC)OC)CC=C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Elemicin,487-11-6,487116,"5-Allyl-1,2,3-trimethoxybenzene","5Allyl1,2,3trimethoxybenzene",Elemicine,"3,4,5-Trimethoxyallylbenzene","3,4,5Trimethoxyallylbenzene","Benzene, 1,2,3-trimethoxy-5-(2-propen
yl)-","Benzene, 1,2,3trimethoxy5(2propenyl)","1,2,3-trimethoxy-5-prop-2-enylbenzene","1,2,3trimethoxy5prop2enylbenzene",UNII-HSZ191AKAN,UNIIHSZ191AKAN,"BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-","BENZENE, 5A
LLYL1,2,3TRIMETHOXY",3-(3,3(3,4,5-Trimet,5Trimet,T3341}

> <pdid>
PD056551

> <targets>
{5-HT2A,Influenza Virus,Stearoyl-CoA Desaturase (SCD)}

> <classes>
{GPCR/G Protein,Neuroscience,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10248}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15010

> <plate>
PLATE 009

> <well>
D4

> <supplier_cmpd_name>
Xanthohumol

> <ctcr_id>
11762

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 36  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
    1.2990    0.7500    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 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
   -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
   -7.7950   -1.4963    0.0000 C   0  0
   -6.4947   -0.7484    0.0000 C   0  0
   -9.0976   -3.7443    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    3.8915    3.7585    0.0000 C   0  0  1  0  0  0
    3.8863    5.2585    0.0000 C   0  0  2  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
    1.2934    3.7495    0.0000 O   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -0.0156    7.4981    0.0000 O   0  0
    2.5795    7.5040    0.0000 O   0  0
    5.1827    6.0130    0.0000 O   0  0
    5.1932    3.0131    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
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  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
  4 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15011

> <plate>
PLATE 009

> <well>
D5

> <supplier_cmpd_name>
Tectoridin

> <ctcr_id>
12808

> <supplier_cmpd_id>
.

> <smiles>
COc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1)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>
{Tectoridin,Shekanin,611-40-5,611405,"Tectoridin (7CI,8CI)","4',5-Dihydro-6-methoxy-7-(o-glucoside)isoflavone","4',5Dihydro6methoxy7(oglucoside)isoflavone",UNII-968X515NZH,UNII968X515NZH,"BRN 0068384"
,CHEBI:9428,968X515NZH,"4-18-00-03312 (Beilstein Handbook Reference)","4180003312 (Beilstein Handbook Reference)",SCHEMBL241734,CHEMBL520214,DTXSID70209982,T3665}

> <pdid>
PD056694

> <targets>
{"Aldose reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{5281810}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 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
    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 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 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
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -10.4059    2.9818    0.0000 C   0  0
    6.3982   -1.1342    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  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  2  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15012

> <plate>
PLATE 009

> <well>
D6

> <supplier_cmpd_name>
VU 0357017 hydrochloride

> <ctcr_id>
11997

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD070065

> <targets>
{M1 mAChR,mAChR}

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

> <pubchem_cids>
{25010775}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 27  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
   -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  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  2  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
    2.6004   -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
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    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 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
 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  6
 11 20  1  1
  7 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15013

> <plate>
PLATE 009

> <well>
D7

> <supplier_cmpd_name>
Syringin

> <ctcr_id>
13384

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)/C=C/CO

> <pd_targets>
{AMPC,PTGS1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Syringin,"Eleutheroside B",118-34-3,118343,Syringoside,Lilacin,Methoxyconiferine,Syrigin,Ligustrin,Syringenin,"MAGNOLENIN A",UNII-I6F5B11C96,UNIII6F5B11C96,"4-((1E)-3-hydroxyprop-1-en-1-yl)-2,6-dimet
hoxyphenyl beta-D-glucopyranoside","4((1E)3hydroxyprop1en1yl)2,6dimethoxyphenyl betaDglucopyranoside",CHEBI:9380,CHEMBL250872,I6F5B11C96,T3408}

> <pdid>
PD056612

> <targets>
{NOS,Autophagy}

> <classes>
{Immunology/Inflammation,Autophagy}

> <pubchem_cids>
{5316860}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 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 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 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 C   0  0
  -11.6963   -0.7681    0.0000 O   0  0
  -13.0003    1.4796    0.0000 N   0  0
  -14.2989    0.7273    0.0000 C   0  0
  -14.2938   -0.7728    0.0000 C   0  0
  -15.5902   -1.5272    0.0000 C   0  0
  -16.8919   -0.7817    0.0000 C   0  0
  -16.8971    0.7183    0.0000 C   0  0
  -15.6006    1.4727    0.0000 C   0  0
  -15.6059    2.9727    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
  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  2  0
 16 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15014

> <plate>
PLATE 009

> <well>
D8

> <supplier_cmpd_name>
RG2833

> <ctcr_id>
93

> <supplier_cmpd_id>
.

> <smiles>
Cc1ccc(cc1)C(=O)NCCCCCC(=O)Nc2ccccc2N

> <pd_targets>
{HDAC3,HDAC1,HDAC2,NCOR2,HDAC8}

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

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

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Cell Cycle","Disorders of Developmental Biology","RNA Polymerase II Transcription",Mitotic,"Disorders of Nervous System Development","Generic Transcription 
Pathway","M Phase","Pervasive developmental disorders","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity",
"Mitotic Anaphase","Loss of MECP2 binding ability to the NCoR/SMRT complex","Loss of MECP2 binding ability to 5mC-DNA","Regulation of TP53 Activity through Acetylation","Separation of Sister Chromatid
s"}

> <broad_targets>
{HDAC1,HDAC3}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{RG2833,1215493-56-3,1215493563,RG-2833,"RGFP 109",RGFP109,"RG2833 (RGFP109)",N-(6-((2-Aminophenyl)amino)-6-oxohexyl)-4-methylbenzamide,N(6((2Aminophenyl)amino)6oxohexyl)4methylbenzamide,UNII-17V14R89
EU,UNII17V14R89EU,RGFP-109,N-(6-(2-Aminophenylamino)-6-oxohexyl)-4-methylbenzamide,N(6(2Aminophenylamino)6oxohexyl)4methylbenzamide,17V14R89EU,N-(6-(2-aminoanilino,N(6(2aminoanilino,T6639,S7292,RG2833
(RGF109)}

> <pdid>
PD010362

> <targets>
{HDAC}

> <classes>
{Epigenetics}

> <pubchem_cids>
{56654642}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 30  0  0  0  0            999 V2000
   10.3425    0.6544    0.0000 H   0  3
    7.8425    0.6544    0.0000 Cl  0  5
    0.4211    0.0478    0.0000 C   0  0
    0.4303   -1.4522    0.0000 N   0  0
    1.7211   -2.1872    0.0000 C   0  0
    3.0298   -1.4522    0.0000 C   0  0
    3.0119    0.0359    0.0000 C   0  0
    4.3206    0.7709    0.0000 C   0  0
    4.2310    2.4382    0.0000 C   0  0
    5.3425    3.1732    0.0000 O   0  0
    4.0158    5.1094    0.0000 C   0  0
    2.9222    4.3565    0.0000 O   0  0
    3.0119    3.0119    0.0000 C   0  0
    1.7211    2.2768    0.0000 C   0  0
    1.7211    0.7888    0.0000 C   0  0
    0.4303    0.0359    0.0000 C   0  0
    0.4336   -1.4641    0.0000 O   0  0
   -0.8426    0.7709    0.0000 C   0  0
   -2.1155    0.0179    0.0000 C   0  0
   -3.4063    0.7530    0.0000 C   0  0
   -4.6792    0.0179    0.0000 C   0  0
   -4.6792   -1.4522    0.0000 C   0  0
   -5.7907   -2.4382    0.0000 O   0  0
   -5.1991   -3.8007    0.0000 C   0  0
   -3.6931   -3.6214    0.0000 O   0  0
   -3.4063   -2.1872    0.0000 C   0  0
   -2.1155   -1.4701    0.0000 C   0  0
   -0.8247   -2.1872    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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 16  1  0
 16 17  2  0
 16 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  1  0
 26 22  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
 28  4  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15015

> <plate>
PLATE 009

> <well>
D9

> <supplier_cmpd_name>
Protopine

> <ctcr_id>
2225

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1

> <pd_targets>
{CYP2D6,CYP2C19,CYP3A4,KDM4E,TSHR,ALD}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Cytochrome P450",Eraser,"Family A G protein-coupled receptor","Cytochrome P450 family 2","Cytochrome P450 family 3","Lysine demethylase","Peptide re
ceptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Jumonji domain-containing","Glycohormone receptor","Cytochrome P450 2D6","Cytochrome P450 2
C19","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","CYP2 family: drug metabolising subset","CYP3 family","1.14.11.- Histone demethylases","Glycoprotein ho
rmone receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Metabolism of lipids","Infectious disease","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Leishman
ia infection","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory resp
onse favouring Leishmania parasite infection","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PROTOPINE HYDROCHLORIDE",6164-47-2,6164472,"Protopine HCl",UNII-96481YJ70G,UNII96481YJ70G,"Protopine (hydrochloride)",NSC11440,96481YJ70G,"HSDB 3556","EINECS 228-196-5","EINECS 2281965","NSC 11440",
C20H19NO5.HCl,"Fumarine hydrochloride","ARGEMONINE (PROTOPINE",SCHEMBL4456077,CHEMBL216,T3429,Protopine,PROTOPINE}

> <pdid>
PD056637

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{74765185,22543}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 64 71  0  0  1  0            999 V2000
    1.0876  -10.4771    0.0000 C   0  0  2  0  0  0
   -0.2857   -9.8735    0.0000 O   0  0
   -1.4950  -10.7610    0.0000 C   0  0  1  0  0  0
   -1.3311  -12.2520    0.0000 C   0  0  2  0  0  0
    0.0421  -12.8556    0.0000 C   0  0  1  0  0  0
    1.2514  -11.9681    0.0000 C   0  0  1  0  0  0
    2.6246  -12.5717    0.0000 O   0  0
    0.2060  -14.3466    0.0000 O   0  0
   -2.5404  -13.1395    0.0000 O   0  0
   -2.8677  -10.1543    0.0000 C   0  0
   -3.0295   -8.6630    0.0000 O   0  0
    2.2958   -9.5867    0.0000 O   0  0
    2.1297   -8.0950    0.0000 C   0  0
    3.3379   -7.2046    0.0000 C   0  0  2  0  0  0
    3.1718   -5.7130    0.0000 C   0  0
    4.3799   -4.8226    0.0000 C   0  0
    4.2387   -3.3419    0.0000 C   0  0
    3.9174   -1.8767    0.0000 C   0  0  2  0  0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  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  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  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  1  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
    1.8253   -3.1044    0.0000 C   0  0  2  0  0  0
    2.9445   -4.1002    0.0000 O   0  0
   -6.4944    3.7530    0.0000 O   0  0
   -6.4923    5.2539    0.0000 C   0  0  2  0  0  0
   -5.1906    5.9995    0.0000 O   0  0
   -5.1855    7.4995    0.0000 C   0  0  1  0  0  0
   -6.4819    8.2539    0.0000 C   0  0  1  0  0  0
   -7.7835    7.5084    0.0000 C   0  0  1  0  0  0
   -7.7887    6.0084    0.0000 C   0  0  1  0  0  0
   -9.0926    5.2652    0.0000 O   0  0
  -10.3887    6.0220    0.0000 C   0  0  1  0  0  0
  -11.6929    5.2811    0.0000 C   0  0  1  0  0  0
  -12.9867    6.0401    0.0000 C   0  0  2  0  0  0
  -12.9763    7.5401    0.0000 C   0  0  1  0  0  0
  -11.6721    8.2810    0.0000 C   0  0  2  0  0  0
  -10.3783    7.5220    0.0000 O   0  0
  -11.6648    9.7818    0.0000 C   0  0
  -12.9597   10.5390    0.0000 O   0  0
  -14.2701    8.2991    0.0000 O   0  0
  -14.2910    5.2991    0.0000 O   0  0
  -11.7034    3.7811    0.0000 O   0  0
   -9.0800    8.2629    0.0000 O   0  0
   -6.4768    9.7539    0.0000 O   0  0
   -3.8816    8.2427    0.0000 C   0  0
   -2.5862    7.4864    0.0000 O   0  0
   -1.2991    2.2500    0.0000 C   0  0
    2.6640   -0.1280    0.0000 C   0  0
    4.9138   -0.7554    0.0000 C   0  0
    5.4323   -2.4334    0.0000 O   0  0
    4.7121   -7.8059    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
  5  8  1  1
  4  9  1  6
  3 10  1  1
 10 11  1  0
  1 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 29 28  1  6
 29 24  1  0
 29 30  1  0
 30 31  1  0
 32 31  1  6
 32 23  1  0
 32 33  1  0
 33 20  1  0
 33 34  1  1
 35 34  1  1
 35 19  1  0
 35 36  1  0
 36 17  1  0
 27 37  1  1
 38 37  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 38  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  0
 49 50  1  0
 50 45  1  0
 49 51  1  1
 51 52  1  0
 48 53  1  6
 47 54  1  1
 46 55  1  6
 42 56  1  1
 41 57  1  1
 40 58  1  1
 58 59  1  0
 24 60  1  1
 20 61  1  1
 18 62  1  6
 17 63  1  0
 14 64  1  6
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15016

> <plate>
PLATE 009

> <well>
D10

> <supplier_cmpd_name>
Timosaponin BII

> <ctcr_id>
11909

> <supplier_cmpd_id>
.

> <smiles>
[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC[C@H](CCC1([C@H]([C@@H]2[C@]3(CC[C@@H]4[C@]5(CC[C@@H](C[C@H]5CC[C@H]4[C@@H]3C[C@@H]2O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H]
(O1)CO)O)O)O)O)O)CO)C)C)C)O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Timosaponin Bii","Timosaponin B II",136656-07-0,136656070,TimosaponinBII,"Prototimosaponin AIII",CHEMBL454275,HMS3887C11,C45H76O19,s9273,AKOS037514868,CCG-270574,CCG270574,X1243,656T070,Q-100140,Q10
0140,T3394,T4396,"Timosaponin BII","Officinalisinin I"}

> <pdid>
PD056596

> <targets>
{BACE1,A¦Â,¦Â-CTF}

> <classes>
{Neuroscience,Others}

> <pubchem_cids>
{44575945}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 40 44  0  0  0  0            999 V2000
  -10.3879   -5.9453    0.0000 C   0  0
  -10.4003   -7.4453    0.0000 C   0  0
   -9.1074   -8.2073    0.0000 N   0  0
   -9.1177   -9.7073    0.0000 C   0  0
   -7.8238  -10.4662    0.0000 C   0  0
   -6.5196   -9.7252    0.0000 N   0  0
   -6.5093   -8.2252    0.0000 C   0  0
   -7.8032   -7.4663    0.0000 C   0  0
   -5.2235  -10.4819    0.0000 C   0  0
   -3.9196   -9.7386    0.0000 C   0  0
   -2.6232  -10.4931    0.0000 C   0  0
   -1.3216   -9.7476    0.0000 C   0  0
   -1.3163   -8.2475    0.0000 C   0  0
   -2.6129   -7.4931    0.0000 C   0  0
   -3.9145   -8.2387    0.0000 C   0  0
   -0.0155   -7.4989    0.0000 C   0  0
    1.2822   -8.2512    0.0000 O   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 C   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
    5.1932   -3.0130    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
   -2.4133    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 C   0  0
   -2.6283  -11.9939    0.0000 C   0  0
   -3.9294  -12.7403    0.0000 F   0  0
   -1.3316  -12.7479    0.0000 F   0  0
   -2.6327  -13.4939    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  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  2  0
 16 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
 22 25  1  0
 21 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
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 29  1  0
 11 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15017

> <plate>
PLATE 009

> <well>
D11

> <supplier_cmpd_name>
Ddr1-In-1

> <ctcr_id>
12127

> <supplier_cmpd_id>
.

> <smiles>
CCN1CCN(CC1)Cc1c(cc(cc1)C(=O)Nc1cc(c(cc1)C)Oc1cc2c(cc1)NC(=O)C2)C(F)(F)F

> <pd_targets>
{DDR1,DDR2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase DDR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Extracellular matrix organization","Non-integrin membrane-ECM interactions"}

> <broad_targets>
{DDR1,DDR2}

> <broad_moa>
{"discoidin domain receptor inhibitor"}

> <synonyms>
{DR1IN,DDR1-IN-1,DDR1IN1,1449685-96-4,1449685964,DDR-IN-1,DDRIN1,GTPL9354,CHEMBL3421914,BDBM104009,"DDR1-IN 1; DDR1-IN1","DDR1IN 1; DDR1IN1",BCP10994,EX-A1313,EXA1313,s7498,ZINC96174842,CCG-270013,CCG
270013,SB19064,NCGC00378613-03,NCGC0037861303,HY-13979,HY13979,J3.552.499A,Q27459290,T3337,Ddr1-In-1}

> <pdid>
PD003241

> <targets>
{Others,DDR1,DDR2}

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

> <pubchem_cids>
{72836888}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 23  0  0  1  0            999 V2000
    6.8167   -0.8257    0.0000 C   0  0
    6.3509   -2.2515    0.0000 S   0  0
    7.3532   -3.3675    0.0000 O   0  0
    7.8186   -1.9417    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0  1  0  0  0
    4.3452   -0.0184    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
   -2.5988    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
   -2.5988   -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
    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  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  6
  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  3  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 20  9  1  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15018

> <plate>
PLATE 009

> <well>
E2

> <supplier_cmpd_name>
GSK-2881078

> <ctcr_id>
12606

> <supplier_cmpd_id>
.

> <smiles>
CS(=O)(=O)C[C@@H](C)n1c2ccc(C#N)c(C(F)(F)F)c2cc1

> <pd_targets>
{AR}

> <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 4"}

> <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","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{SK288107,GSK-2881078,GSK2881078,1539314-06-1,1539314061,UNII-47M5ZXU844,UNII47M5ZXU844,47M5ZXU844,SCHEMBL15421613,GTPL11151,GSK'078,BDBM332405,EX-A2336,EXA2336,"US10196353, Example 27",ZINC208146348,
CS-5736,CS5736,SB18765,HY-100186,HY100186,S0276,T3618}

> <pdid>
PD044136

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{86709174}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15019

> <plate>
PLATE 009

> <well>
E3

> <supplier_cmpd_name>
Amentoflavone

> <ctcr_id>
11767

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 33  0  0  0  0            999 V2000
    0.2974   -5.7184    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5447   -7.0216    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 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
   -2.6003   -1.4978    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   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 N   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 N   0  0
   -7.7994   -1.4823    0.0000 C   0  0
   -7.8071   -2.9824    0.0000 C   0  0
   -9.1099   -3.7258    0.0000 C   0  0
  -10.4051   -2.9693    0.0000 C   0  0
  -10.3976   -1.4693    0.0000 C   0  0
   -9.0948   -0.7259    0.0000 C   0  0
  -11.7087   -3.7131    0.0000 C   0  0
  -11.7172   -5.2131    0.0000 F   0  0
  -13.0037   -2.9562    0.0000 F   0  0
  -13.0118   -4.4559    0.0000 F   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  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 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 17  1  0
 17 18  2  0
 18 13  1  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
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 11 29  2  0
 29  7  1  0
 29 30  1  0
 30  5  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15020

> <plate>
PLATE 009

> <well>
E4

> <supplier_cmpd_name>
AMG-517

> <ctcr_id>
4839

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)Nc1sc2cccc(Oc3cc(ncn3)c4ccc(cc4)C(F)(F)F)c2n1

> <pd_targets>
{TRPV1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV antagonist"}

> <synonyms>
{AMG-517,AMG517,659730-32-2,659730322,"AMG 517",UNII-172V4FBZ75,UNII172V4FBZ75,CHEMBL229430,172V4FBZ75,BD-0082,BD0082,GTPL4129,"JMC503515 Compound 23",SCHEMBL1042780,BDBM20557,DTXSID90216178,HMS3653C0
7,HMS3886D11,AOB87374,BCP07380,EX-A2915,EXA2915,2210AH,s7115,ZINC14974132,AKOS015994535,CC,T6379,S7115}

> <pdid>
PD010615

> <targets>
{TRPV}

> <classes>
{Others}

> <pubchem_cids>
{16007367}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 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
    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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
 16 17  1  0
 17  9  2  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_L2600_Neuronal signaling compound library

> <id>
15021

> <plate>
PLATE 009

> <well>
E5

> <supplier_cmpd_name>
Ranitidin

> <ctcr_id>
5883

> <supplier_cmpd_id>
.

> <smiles>
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,"66357-35-5 (free base)","66357355 (free base)",AH-19065,AH19065,C13H22N4O3S,NCGC00015876-07,NCGC0001587607,DSSTox_CID_25191,DSSToxCID25191,DSSTox-CID-25191,"DSSTox CID 25191",DSSTox_RID_8
0738,DSSToxRID80738,DSSTox-RID-80738,"DSSTox RID 80738",DSSTox_GSID_45191,DSSToxGSID45191,DSSTox-GSID-45191,"DSSTox GSID 45191","Ranitidine (USAN:BAN:INN)",RND,"Ranitidine (TN)",CAS-66357-35-5,CAS6635
7355,"Ranitidine (USAN/INN)",Gavilast,SR-01000075288,SR01000075288,Ranit,T3610,1501151,Ranitidin,RANITIDINE}

> <pdid>
PD009680

> <targets>
{}

> <classes>
{"H2 antihistamine"}

> <pubchem_cids>
{3001055}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 27  0  0  1  0            999 V2000
    1.0813    1.8186    0.0000 C   0  0
    0.0600    0.7200    0.0000 C   0  0  2  0  0  0
   -0.5400    2.2100    0.0000 N   0  0
   -0.5400   -0.8500    0.0000 C   0  0  2  0  0  0
    0.8500   -1.3700    0.0000 C   0  0
    2.1100   -0.9300    0.0000 C   0  0
    3.4600   -1.0200    0.0000 C   0  0
    4.2100    0.0900    0.0000 C   0  0
    3.6100    1.3000    0.0000 C   0  0
    2.2700    1.3800    0.0000 C   0  0
    1.5200    0.2600    0.0000 C   0  0
   -1.8500   -1.7700    0.0000 C   0  0
   -3.4300   -2.2400    0.0000 C   0  0
   -4.6300   -1.1000    0.0000 C   0  0
   -4.2400    0.5000    0.0000 C   0  0
   -2.6500    0.9600    0.0000 C   0  0
   -1.4500   -0.1700    0.0000 C   0  0
    8.0100    1.8600    0.0000 O   0  0
    8.0100    0.3600    0.0000 C   0  0
    6.7107   -0.3896    0.0000 O   0  0
    9.3100   -0.3900    0.0000 C   0  0
   10.6100    0.3600    0.0000 C   0  0
   10.6114    1.8608    0.0000 C   0  0
    9.3128    2.6116    0.0000 O   0  0
   11.9107    2.6104    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  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  2  1  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  2  1  0
 17 12  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15022

> <plate>
PLATE 009

> <well>
E6

> <supplier_cmpd_name>
Dizocilpine Maleate

> <ctcr_id>
3969

> <supplier_cmpd_id>
.

> <smiles>
C[C@]12N[C@H](Cc3ccccc13)c4ccccc24.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW10,"DIZOCILPINE MALEATE","(+)-MK-801 hydrogen maleate","(+)MK801 hydrogen maleate",77086-22-7,77086227,"(+)-MK 801 Maleate","(+)MK 801 Maleate","Dizocilpine hydrogen maleate",UNII-6LR8C1B66Q,UNI
I6LR8C1B66Q,"Dizocilpine maleate (USAN)",6LR8C1B66Q,"(+)-MK 801 (Maleate)","(+)MK 801 (Maleate)","Dizocilpine (Maleate)",DSSTox_CID_25785,DSSToxCID25785,DSSTox-CID-25785,"DSSTox CID 25785",DSSTox_RI,D
SSToxRI,DSSTox-RI,"DSSTox RI",Prestw-109,"Dizocilpine maleate"}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6420042}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 25  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 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
   -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
   -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
   -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
  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  9  1  0
  8 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
  5 22  1  0
 22 23  2  0
 23  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15023

> <plate>
PLATE 009

> <well>
E7

> <supplier_cmpd_name>
FPS-ZM1

> <ctcr_id>
13653

> <supplier_cmpd_id>
.

> <smiles>
Clc1ccc(C(=O)N(C2CCCCC2)Cc2ccccc2)cc1

> <pd_targets>
{AGER}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Immunoglobulin like domain containing proteins"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","TAK1 activates NFkB by phosphorylation and act
ivation of IKKs complex"}

> <broad_targets>
{AGER}

> <broad_moa>
{"RAGE receptor antagonist"}

> <synonyms>
{PSZM,FPS-ZM1,FPSZM1,945714-67-0,945714670,N-benzyl-4-chloro-N-cyclohexylbenzamide,Nbenzyl4chloroNcyclohexylbenzamide,CHEMBL4075936,4-Chloro-N-cyclohexyl-N-(phenylmethyl)benzamide,4ChloroNcyclohexylN(
phenylmethyl)benzamide,"FPS ZM1",SCHEMBL1169839,EX-A924,EXA924,HMS3886N06,BCP16845,BDBM50249567,MFCD22378757,s8185,ZINC78210787,AKOS027422835,CCG-267784,CCG267784,CS,T3259}

> <pdid>
PD012260

> <targets>
{RAGE}

> <classes>
{Others}

> <pubchem_cids>
{24752728}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 31  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 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   15.0867   -2.1655    0.0000 O   0  0
   15.0841   -0.6655    0.0000 C   0  0
   16.3820    0.0864    0.0000 O   0  0
   13.7828    0.0822    0.0000 C   0  0
   13.7828    1.5823    0.0000 C   0  0
   12.4837    2.3322    0.0000 C   0  0
   11.1847    1.5822    0.0000 C   0  0
    9.8856    2.3322    0.0000 C   0  0
    9.5742    3.7987    0.0000 N   0  0
    8.0824    3.9555    0.0000 C   0  0
    7.2018    5.1685    0.0000 C   0  0
    5.7101    5.0117    0.0000 C   0  0
    5.1000    3.6414    0.0000 C   0  0
    5.9817    2.4279    0.0000 C   0  0
    7.4723    2.5852    0.0000 C   0  0
    8.5866    1.5822    0.0000 N   0  0
    8.5866    0.0822    0.0000 C   0  0
    7.2876   -0.6678    0.0000 O   0  0
    9.8857   -0.6678    0.0000 C   0  0
    9.8857   -2.1678    0.0000 C   0  0
   11.1847   -2.9178    0.0000 C   0  0
   12.4837   -2.1678    0.0000 C   0  0
   12.4837   -0.6678    0.0000 C   0  0
   11.1847    0.0822    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  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 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 12  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  8  1  0
 27 28  2  0
 28 11  1  0
 28 23  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15024

> <plate>
PLATE 009

> <well>
E8

> <supplier_cmpd_name>
STO-609 acetate

> <ctcr_id>
5342

> <supplier_cmpd_id>
.

> <smiles>
CC(O)=O.OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25

> <pd_targets>
{CAMKK2,KMT2A,MEN1,CASP7,RORC,LEF,CYP2D6,DYRK2,MKNK1,PIM3,CAMKK1,CYP2C19,CYP2C9,CYP1A2,MYLK,MAPT,PIM2,CASP1,CSNK2A1,CSNK2A2,CSNK2B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Kinase,Reader,Protease,"Nuclear receptor","Cytochrome P450","Protein Kinase",Bromodomain,"Cysteine protease","Nuclear ho
rmone receptor subfamily 1","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Other protein kinase group","Cysteine protease CD clan","Nuclear hormone receptor subfamily 1 grou
p F","Metallo protease MAE clan","Cytochrome P450 family 2D","CMGC protein kinase group","CAMK protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Other protein kinase CAMKK
 family","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome P450 2D6","CMGC protein kinase DYRK family","CAMK protein kina
se MAPKAPK family","CAMK protein kinase PIM family","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 1A1","CAMK protein kinase MLCK family","Other protein kinase CK2 family","Other protei
n kinase Meta subfamily","CMGC protein kinase Dyrk2 subfamily","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Peptidases and proteinases","Nuclear hormone receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Receptor kinases","CD: Cysteine (C) Peptidases","1F. Retinoi
c acid-related orphans","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","CYP1 family","Other protein kinase
s","C14: Caspase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","MAPK-Activated Protein Kinase (MAPKAPK) family","PIM family","Myosin Light Chain Kinase (MLCK) family"
,"CAMKK family","Dyrk2 subfamily","MKN subfamily","Meta subfamily"}

> <pathway_reactome>
{"Neuronal System","Programmed Cell Death","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Transmission across Chemical Synapses",Apoptosis,"RNA Polymerase II Transcription
","Infectious disease","Biological oxidations","Signaling by Receptor Tyrosine Kinases","Signaling by Rho GTPases","Neurotransmitter receptors and postsynaptic signal transmission","Intrinsic Pathway 
for Apoptosis","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","Signaling by FGFR","RHO GTPase Effectors","Activation of NMDA recept
ors and postsynaptic events","Apoptotic factor-mediated response","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type","Transcri
ptional Regulation by TP53","Signaling by FGFR4","RHO GTPases activate PAKs","Post NMDA receptor activation events","Cytochrome c-mediated apoptotic response","RUNX3 Regulates Immune Response and Cell
 Migration",Xenobiotics,"Regulation of TP53 Activity","Negative regulation of FGFR4 signaling","TP53 Regulates Transcription of Cell Death Genes","Activation of AMPK downstream of NMDARs","Activation 
of caspases through apoptosome-mediated cleavage","CYP2E1 reactions","Regulation of TP53 Activity through Phosphorylation","Spry regulation of FGF signaling","Activation of RAC1 downstream of NMDARs",
"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","TP53 Regulates Transcription of Caspase Activators and Caspases"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TO609 ACETAT","STO-609 acetate","STO609 acetate",1173022-21-3,1173022213,"7-oxo-7H-benzimidazo(2,1-a)benz(de)isoquinoline-3-carboxylic acid acetate","7oxo7Hbenzimidazo(2,1a)benz(de)isoquinoline3carb
oxylic acid acetate",CHEMBL265470,"1173022-21-3 (acetate)","1173022213 (acetate)",MFCD06411456,"STO-609-acetic acid","STO609acetic acid","STO-609 (acetate)","STO609 (acetate)",SCHEMBL12479577,AOB6,T35
46,T3650,"EMD 570250",STO-609,570250}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16760660}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15025

> <plate>
PLATE 009

> <well>
E9

> <supplier_cmpd_name>
ETC-1002

> <ctcr_id>
11772

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 40 43  0  0  0  0            999 V2000
   -3.9323   -9.7235    0.0000 C   0  0
   -2.6374  -10.4807    0.0000 O   0  0
   -1.3331   -9.7383    0.0000 C   0  0
   -1.3269   -8.2383    0.0000 C   0  0
   -0.0248   -7.4935    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 N   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
    5.1932   -3.0130    0.0000 F   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
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1781   -0.0305    0.0000 C   0  0
   -3.8619    2.2496    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 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 O   0  0
   -3.9050   -5.2502    0.0000 P   0  0
   -2.6073   -6.0025    0.0000 O   0  0
   -3.9074   -6.7502    0.0000 O   0  0
   -5.2051   -5.9984    0.0000 O   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 N   0  0
    1.2712   -8.2490    0.0000 C   0  0
    1.2650   -9.7490    0.0000 C   0  0
    2.5632  -10.5020    0.0000 O   0  0
    3.8643   -9.7555    0.0000 C   0  0
   -0.0371  -10.4936    0.0000 C   0  0
   -0.0464  -11.9944    0.0000 O   0  0
   -1.3495  -12.7372    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  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
 19 21  1  0
 19 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  1  0
 27 30  2  0
 24 31  1  0
 31 17  1  0
 31 32  2  0
 32 14  1  0
 12 33  2  0
 33  7  1  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38  3  1  0
 38 39  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15026

> <plate>
PLATE 009

> <well>
E10

> <supplier_cmpd_name>
Fostamatinib

> <ctcr_id>
848

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{SYK}

> <broad_moa>
{"SYK inhibitor"}

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

> <pdid>
PD010914

> <targets>
{Syk,FLT3}

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

> <pubchem_cids>
{11671467}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 44 48  0  0  0  0            999 V2000
    5.1250    4.3735    0.0000 C   0  0
    4.6588    2.9478    0.0000 N   0  0
    5.6608    1.8315    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 C   0  0
    2.7248   -1.2135    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
    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
   -2.1651   -1.2500    0.0000 O   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
   -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
   -2.5970   -1.9949    0.0000 F   0  0
   -0.0128   -6.0039    0.0000 F   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 N   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
   -6.5018    3.7420    0.0000 O   0  0
   -7.7986    2.9880    0.0000 C   0  0
    5.1072    0.0000    0.0000 C   0  0
    5.9493    1.2353    0.0000 C   0  0
    7.4450    1.1225    0.0000 C   0  0
    8.0952   -0.2293    0.0000 C   0  0
    7.2495   -1.4682    0.0000 C   0  0
    5.7538   -1.3554    0.0000 C   0  0
    9.5915   -0.3453    0.0000 N   0  0
   10.2401   -1.6988    0.0000 C   0  0
    9.3923   -2.9362    0.0000 O   0  0
   11.7364   -1.8148    0.0000 N   0  0
   12.3850   -3.1682    0.0000 O   0  0
   13.8805   -3.2842    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  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  8  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
 22 23  1  0
 18 24  1  0
 12 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
 28 31  1  0
 31 32  1  0
  6 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
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15027

> <plate>
PLATE 009

> <well>
E11

> <supplier_cmpd_name>
Relugolix

> <ctcr_id>
13573

> <supplier_cmpd_id>
.

> <smiles>
CN(C)Cc1c(sc2c1c(=O)n(c(=O)n2Cc1c(cccc1F)F)c1nnc(cc1)OC)c1ccc(cc1)NC(=O)NOC

> <pd_targets>
{GNRHR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","GnRH receptor"}

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

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

> <broad_targets>
{}

> <broad_moa>
{"gonadotropin releasing factor hormone receptor antagonist"}

> <synonyms>
{Relugolix,737789-87-6,737789876,TAK-385,TAK385,"TAK 385",UNII-P76B05O5V6,UNIIP76B05O5V6,CHEMBL1800159,P76B05O5V6,"Relugolix (USAN:INN)",Orgovyx,TAK-385/TAK385,TAK385/TAK385,"Relugolix (JAN/INN)",Relu
golix(TAK-385),Relugolix(TAK385),SCHEMBL778416,GTPL5586,C29H27F2N7O5S,DTXSID40224167,AMY27916,BCP21587,T3630}

> <pdid>
PD051359

> <targets>
{GNRHR,GnRH Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{10348973}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    5.0987   -1.8753    0.0000 Cl  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
   -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
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3065   -5.2494    0.0000 O   0  0
   -1.2655   -2.2703    0.0000 C   0  0
   -2.5633   -1.5182    0.0000 C   0  0
   -3.8635   -2.2662    0.0000 N   0  0
   -5.1636   -1.5164    0.0000 C   0  0
   -6.4635   -2.2666    0.0000 C   0  0
   -7.7640   -1.5191    0.0000 C   0  0
   -9.0617   -2.2716    0.0000 C   0  0
   -9.0588   -3.7715    0.0000 C   0  0
   -7.7584   -4.5191    0.0000 C   0  0
   -6.4608   -3.7667    0.0000 C   0  0
   -3.8659   -3.7662    0.0000 C   0  0
   -2.5680   -4.5182    0.0000 C   0  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  3  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  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
 14 22  1  0
 22 23  1  0
 23 10  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15028

> <plate>
PLATE 009

> <well>
F2

> <supplier_cmpd_name>
YL0919

> <ctcr_id>
12047

> <supplier_cmpd_id>
.

> <smiles>
Cl.O=c1ccccn1CC1(O)CCN(Cc2ccccc2)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{1339058-04-6,1339058046,YL0919,YL-0919,"YL 0919","1-(1-Benzyl-4-hydroxy-piperidin-4-ylmethyl)-1H-pyridin-2-one Hydrochloride","1(1Benzyl4hydroxypiperidin4ylmethyl)1Hpyridin2one Hydrochloride",1-((1-b
enzyl-4-hydroxypiperidin-4-yl)methyl)pyridin-2-one,1((1benzyl4hydroxypiperidin4yl)methyl)pyridin2one,SCHEMBL22345170,BCP19300,EX-A2466,EXA2466,CS-5980,CS5980,AK685589,BS-15224,BS15224,HY-100769,HY1007
69,A1633,T3648}

> <pdid>
PD056856

> <targets>
{5-HT,5-HT1A}

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

> <pubchem_cids>
{122412736}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    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 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 S   0  0
   -1.2636    2.2496    0.0000 O   0  0
   -2.5801   -0.0303    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
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    7.6943   -0.7539    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  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  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  4  1  0
 19 14  1  0
  2 20  1  0
 20 21  1  0
 20 22  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15029

> <plate>
PLATE 009

> <well>
F3

> <supplier_cmpd_name>
Dioxopromethazine hydrochloride

> <ctcr_id>
12272

> <supplier_cmpd_id>
.

> <smiles>
CC(CN1c2ccccc2S(=O)(=O)c2ccccc12)N(C)C.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{537415,"Dioxopromethazine hydrochloride",15374-15-9,15374159,"Dioxopromethazine (hydrochloride)","1-(5,5-dioxophenothiazin-10-yl)-N,N-dimethylpropan-2-amine;hydrochloride","1(5,5dioxophenothiazin10yl
)N,Ndimethylpropan2amine;hydrochloride","Promethazine Sulfone Hydrochloride",13754-57-9,13754579,UNII-6XHO7GN8RH,UNII6XHO7GN8RH,6XHO7GN8RH,"Prothanon ge",T3723}

> <pdid>
PD056659

> <targets>
{"H1 receptor"}

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

> <pubchem_cids>
{11416891}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 35  0  0  0  0            999 V2000
    6.0788   -1.3780    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 N   0  0
    8.1173    0.8252    0.0000 C   0  0
    8.5619   -0.6073    0.0000 O   0  0
    9.1366    1.9269    0.0000 C   0  0
   10.6004    1.5959    0.0000 C   0  0
   11.6197    2.6975    0.0000 C   0  0
   13.0828    2.3667    0.0000 F   0  0
   11.1751    4.1301    0.0000 F   0  0
   12.6379    3.7990    0.0000 F   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0030    3.2314    0.0000 C   0  0
    1.3039    3.9799    0.0000 C   0  0
    1.3069    5.4799    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 N   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
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   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  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
  8 10  1  0
  8 11  1  0
  2 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
 18 19  1  0
 19 20  1  0
 20 21  1  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
 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 15  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15030

> <plate>
PLATE 009

> <well>
F4

> <supplier_cmpd_name>
Crenigacestat

> <ctcr_id>
6188

> <supplier_cmpd_id>
.

> <smiles>
CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2ncccc2c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"notch signaling inhibitor"}

> <synonyms>
{SCHEMBL22694921,AK171364,FT-0699353,FT0699353,T3633,S7169,Crenigacestat,LY3039478}

> <pdid>
PD056674

> <targets>
{Gamma-secretase,Notch,³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{78044267}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   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 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
    3.8794    1.4442    0.0000 C   0  0
    4.3452    0.0184    0.0000 O   0  0
    4.8823    2.5608    0.0000 O   0  0
    6.3509    2.2516    0.0000 C   0  0
    7.3532    3.3675    0.0000 C   0  0
    7.8186    1.9418    0.0000 C   0  0
    6.8167    0.8257    0.0000 C   0  0
    1.2638   -2.2496    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  3  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  2  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  2 22  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15031

> <plate>
PLATE 009

> <well>
F5

> <supplier_cmpd_name>
U93631

> <ctcr_id>
12449

> <supplier_cmpd_id>
.

> <smiles>
CC1(c2c(ncn2c2ccccc2N1)C(=O)OC(C)(C)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{152273-12-6,152273126,"U 93631",U93631,U-93631,"tert-butyl 4,4-dimethyl-5H-imidazo(1,5-a)quinoxaline-3-carboxylate","tertbutyl 4,4dimethyl5Himidazo(1,5a)quinoxaline3carboxylate",SCHEMBL16297000,DTXSI
D90164988,BCP18743,EX-A1160,EXA1160,"4-Dimethyl-3-t-butylcarboxyl-4,5-dihydro(1,5-a)imidazoquinoxaline","4Dimethyl3tbutylcarboxyl4,5dihydro(1,5a)imidazoquinoxaline",MFCD10566712,ZINC13208962,T3644}

> <pdid>
PD070661

> <targets>
{GABA,GABA Receptor}

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

> <pubchem_cids>
{197626}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15032

> <plate>
PLATE 009

> <well>
F6

> <supplier_cmpd_name>
Tolcapone

> <ctcr_id>
6409

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 30  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 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
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    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
   -5.1047    0.0031    0.0000 C   0  0
   -5.8533    1.3039    0.0000 C   0  0
   -7.3541    1.3070    0.0000 C   0  0
   -8.1041    2.6061    0.0000 C   0  0
   -9.6041    2.6061    0.0000 C   0  0
  -10.3542    1.3071    0.0000 C   0  0
  -11.8550    1.3102    0.0000 O   0  0
  -12.6031    2.6104    0.0000 C   0  0
   -9.6042    0.0080    0.0000 C   0  0
  -10.3520   -1.2932    0.0000 O   0  0
   -9.6002   -2.5912    0.0000 C   0  0
   -8.1042    0.0080    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 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  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 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
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26  9  2  0
 26 27  1  0
 27  3  1  0
 27 28  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15033

> <plate>
PLATE 009

> <well>
F7

> <supplier_cmpd_name>
Istradefylline

> <ctcr_id>
5773

> <supplier_cmpd_id>
.

> <smiles>
CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(OC)c3)n(C)c2C1=O

> <pd_targets>
{MAOB,ADORA1,ADORA2A,ADORA2B,CYP2C9,ADORA3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Nucleotide-like receptor (famil
y A GPCR)","Cytochrome P450 family 2C","Adenosine receptor","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Receptors,"Catecholamine turnover","G protein-coupled receptors","Cytochrome P450","Adenosine receptors","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Biological oxidations","Signaling by GPCR","Infectious disease","Phase I - Functionalization of compounds","GPCR ligand binding","Leishmania infection","Amin
e Oxidase reactions","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Biogenic amines are oxidatively deaminated to alde
hydes by MAOA and MAOB","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Adenosine P1 receptors","ADORA2B mediated anti-inflam
matory cytokines production","CYP2E1 reactions"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{NCGC00253737-01,NCGC0025373701,CHEMBL3188058,HMS3656B10,FT-0686956,FT0686956,FT-0774885,FT0774885,"1,3-diethyl-8-(3,4-dimethoxystyryl)-7-methylxanthine","1,3diethyl8(3,4dimethoxystyryl)7methylxanthin
e","8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-diethyl-7-methylpurine-2,6-dione","8(2(3,4dimethoxyphenyl)ethenyl)1,3diethyl7methylpurine2,6dione",T6552,S2790,Istradefylline}

> <pdid>
PD003634

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{198792}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 37 39  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 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 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
   -5.2003    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 Cl  0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   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
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    0.0000 N   0  0
   11.5868   -3.3835    0.0000 O   0  0
   11.5872   -1.8835    0.0000 S   0  0
   12.8867   -1.1343    0.0000 O   0  0
   12.8859   -2.6341    0.0000 O   0  0
   10.2875   -1.1331    0.0000 C   0  0
   10.2875    0.3669    0.0000 C   0  0
    8.9884    1.1169    0.0000 C   0  0
    7.6894    0.3669    0.0000 C   0  0
    7.6894   -1.1331    0.0000 C   0  0
    8.9884   -1.8831    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  7  1  0
 10 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
 14 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
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15034

> <plate>
PLATE 009

> <well>
F8

> <supplier_cmpd_name>
Bepotastine Besilate

> <ctcr_id>
4888

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)CCCN1CCC(CC1)OC(c2ccc(Cl)cc2)c3ccccn3.OS(=O)(=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1415692-17-9,1415692179,BepotastineBesilate,HMS3651P14,BCP25978,CS-M3588,CSM3588,AK322015,LS-15188,LS15188,FT-0655883,FT0655883,FT-0701238,FT0701238,A813441,T6405,S3037,"Bepotastine Besilate"}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{53394973}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15035

> <plate>
PLATE 009

> <well>
F9

> <supplier_cmpd_name>
Levobupivacaine HCl

> <ctcr_id>
11188

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15036

> <plate>
PLATE 009

> <well>
F10

> <supplier_cmpd_name>
Nepicastat HCl

> <ctcr_id>
7590

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 31  0  0  0  0            999 V2000
    2.5796   -7.5040    0.0000 F   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
    2.5951   -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 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   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 C   0  0
    0.0000   -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 Cl  0  0
   -6.4959    0.7454    0.0000 C   0  0
   -6.4936   -0.7546    0.0000 C   0  0
   -5.1933   -1.5025    0.0000 C   0  0
   -3.8955   -0.7505    0.0000 C   0  0
   -2.5953   -1.4984    0.0000 Cl  0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    3.8864   -5.2585    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  3
  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  9  1  0
 15 16  1  0
 16 17  2  3
 17  7  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 26 28  2  0
 28  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15037

> <plate>
PLATE 009

> <well>
F11

> <supplier_cmpd_name>
Neflamapimod

> <ctcr_id>
5006

> <supplier_cmpd_id>
.

> <smiles>
Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1

> <pd_targets>
{MAPK14,EPHB4,ABL1,EPHA1,PDGFRB,MAPK11,CSF1R,LCK,LYN,ABL2,EPHA2,SRC,MAPK12,MAPK13,FYN,FGR,DDR1,EPHB1,BLK,EPHA8,YES1,HCK,EPHA5,FRK,PDGFRA,HTR2A,ROS1,EPHA4,SLC6A3,SLC6A2,ADRA2B,ADRA2A,ADORA3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Kinase,"Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase","Small molecule receptor (family A GPCR)","SLC superfamily of solute
 carriers","CMGC protein kinase group","TK protein kinase group","Monoamine receptor","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","CMGC protein kinase MAPK f
amily","Tyrosine protein kinase Eph family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase DDR family","Serot
onin receptor","Tyrosine protein kinase Sev family","Adrenergic receptor","Adenosine receptor","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","G protein-coupled receptors","SLC superfamily of solute carriers","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recepto
r kinases","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Adenosine receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Monoa
mine transporter subfamily","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIII RTKs: Ephrin receptor family","Abl family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Src family","Type XVI RTKs: DDR (collagen receptor) family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Immune System","Developmental Biology",Disease,"Signal Transduction","Gene expression (Transcription)","Extracellular matrix organization","Innate Immune System","Nervous system development","Infect
ious disease","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Diseases of signal tra
nsduction by growth factor receptors and second messengers","Signaling by GPCR","Disorders of transmembrane transporters","Toll-like Receptor Cascades","Axon guidance","Leishmania infection","PIP3 act
ivates AKT signaling","Generic Transcription Pathway","HIV Infection","Signaling by NTRKs","Signaling by PDGFR in disease","GPCR ligand binding","SLC transporter disorders","Toll Like Receptor 5 (TLR5
) Cascade","EPH-Ephrin signaling","Parasite infection","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by VENTX","Host Interactions of HIV factors","Leishmania parasite growt
h and survival","Signaling by ROBO receptors","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","PTEN Regulation","Drug resistance of PDGFR mutants","Class A/1 (Rhodopsin-like receptor
s)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","MyD88 cascade initiated on plasma membrane","EPHB-mediated forward signali
ng","Leishmania phagocytosis","EPHA-mediated growth cone collapse",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory r
esponse favouring Leishmania parasite infection","Role of ABL in ROBO-SLIT signaling","Signalling to ERKs","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of PTEN stabil
ity and activity","Imatinib-resistant PDGFR mutants","Amine ligand-binding receptors","Nucleotide-like (purinergic) receptors","MAP kinase activation","FCGR3A-mediated phagocytosis","Nef-mediates down
 modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Signalling to RAS","Nef and signal transduction","Serotonin receptors",Adrenoceptors,"A
denosine P1 receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK12,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{209410-46-8,209410468,VX-745,VX745,Neflamapimod,"VX 745",VRT-031745,VRT031745,C19H9Cl2F2N3OS,UNII-TYL52QM320,UNIITYL52QM320,TYL52QM320,CHEBI:90528,"Neflamapimod (USAN)",VD-31745,VD31745,"VD-31,745","
VD31,745",hexadecylacrylate,"zlchem 1139",Kinome_3767,Kinome3767,Kinome-3767,"Kinome 3767",PubChem17468,cc-466,cc466,MLS006010281,SCHEMBL156367,CHE,T6089,S1458}

> <pdid>
PD003254

> <targets>
{"p38 MAPK",Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{3038525}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 19  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 N   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
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -6.2774   -2.6524    0.0000 Cl  0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -2.4133   -1.7530    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  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
 14 16  1  0
 16 17  2  0
 17  8  1  0
 17 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15038

> <plate>
PLATE 009

> <well>
G2

> <supplier_cmpd_name>
Selisistat

> <ctcr_id>
5955

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23

> <pd_targets>
{SIRT1,SIRT2,SIRT3,HST2}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class III",Enzyme}

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

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","Regulation of FOXO transcriptional activity by acetylation","Cell Cy
cle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nuclear Envelope (NE) Reassembly","Initiati
on of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SIRT1}

> <broad_moa>
{"SIRT inhibitor"}

> <synonyms>
{49843-98-3,49843983,Selisistat,"6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide","6chloro2,3,4,9tetrahydro1Hcarbazole1carboxamide",EX-527,EX527,"EX 527",SEN0014196,"SIRT1 Inhibitor III","EX 52
7 (Selisistat)","EX-527 (S-enantiomer)","EX527 (Senantiomer)",CHEMBL420311,CHEBI:90369,"Selisistat S-enantiomer","Selisistat Senantiomer",1H-Carbazole-1-ca,1HCarbazole1ca,T6111,S1541,"EX 527 (Selisist
at)"}

> <pdid>
PD003330

> <targets>
{Sirtuin}

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

> <pubchem_cids>
{5113032}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15039

> <plate>
PLATE 009

> <well>
G3

> <supplier_cmpd_name>
URB597

> <ctcr_id>
6414

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 37 38  0  0  0  0            999 V2000
   13.0059   -2.9773    0.0000 O   0  0
   13.0006   -1.4773    0.0000 C   0  0
   14.2971   -0.7228    0.0000 C   0  0
   14.2919    0.7772    0.0000 C   0  0
   15.5875    1.5347    0.0000 C   0  0
   15.5802    3.0356    0.0000 N   0  0
   16.8740    3.7946    0.0000 C   0  0
   16.8636    5.2946    0.0000 C   0  0
   15.5594    6.0356    0.0000 O   0  0
   14.2656    5.2766    0.0000 C   0  0
   14.2759    3.7766    0.0000 C   0  0
   12.9903    1.5227    0.0000 O   0  0
   11.6938    0.7682    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 O   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
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    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 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
   -3.8978   -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
   -1.2990   -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
   21.8740    0.3922    0.0000 Cl  0  0
   19.3740    0.3922    0.0000 Cl  0  0
  1  2  2  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  1  0
 11  6  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14  2  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
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 28 33  2  0
 33 34  1  0
 34 35  2  0
 35 22  1  0
 35 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15040

> <plate>
PLATE 009

> <well>
G4

> <supplier_cmpd_name>
EHT 1864

> <ctcr_id>
11931

> <supplier_cmpd_id>
.

> <smiles>
O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EHT 1864",754240-09-0,754240090,EHT-1864,EHT1864,"CID 9938202","EHT-1864 HCl","EHT1864 HCl",MFCD11114384,"754240-09-0 (HCl)","754240090 (HCl)","EHT 1864 2HCl",SCHEMBL384979,CHEMBL3216441,AMPD00240,C
25H27F3N2O4S.2ClH,EX-A513,EXA513,BCP09829,2391AH,s7482,AKOS024457839,AM85901,CCG-270134,CCG270134,CS-315,CS315,T6483}

> <pdid>
PD070197

> <targets>
{Rac1,Rac1b,Rac2,Rac3,Ras}

> <classes>
{Cell Cycle/Checkpoint,GPCR/G Protein}

> <pubchem_cids>
{9938202}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 35 37  0  0  0  0            999 V2000
    5.1919    1.5058    0.0000 C   0  0
    6.4933    0.7599    0.0000 C   0  0
    6.4883    2.2599    0.0000 C   0  0
    7.7897    1.5144    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
    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
   13.0007   -1.4773    0.0000 C   0  0
   14.2971   -0.7228    0.0000 C   0  0
   14.2919    0.7772    0.0000 C   0  0
   12.9903    1.5227    0.0000 C   0  0
   11.6938    0.7682    0.0000 C   0  0
   12.9820    3.0235    0.0000 O   0  0
   11.6793    3.7671    0.0000 C   0  0
   15.5906    1.5294    0.0000 O   0  0
   16.8912    0.7821    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8933    0.7554    0.0000 N   0  0
    2.5912    1.5016    0.0000 C   0  0
    1.2898    2.2475    0.0000 N   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
    0.0000   -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 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  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
 14 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  3  0
 21 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
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15041

> <plate>
PLATE 009

> <well>
G5

> <supplier_cmpd_name>
A 740003

> <ctcr_id>
12830

> <supplier_cmpd_id>
.

> <smiles>
CC(C)(C)C(NC(=O)Cc1ccc(c(c1)OC)OC)N/C(=N/C#N)/Nc1cccc2c1cccn2

> <pd_targets>
{P2RX7}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
{P2RX7}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{A-740003,A740003,861393-28-4,861393284,"A 740003",GTPL4119,BCP06995,Q27074079,T3690}

> <pdid>
PD012233

> <targets>
{"P2X7 (Human)","rat P2X7 receptor"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{72812793}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 35 38  0  0  0  0            999 V2000
    6.0788   -1.3780    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 N   0  0
    8.1173    0.8252    0.0000 C   0  0
    8.5619   -0.6073    0.0000 O   0  0
    9.1366    1.9269    0.0000 C   0  0
    8.6920    3.3595    0.0000 O   0  0
   10.6004    1.5959    0.0000 C   0  0
   11.6208    2.6954    0.0000 C   0  0
   13.0832    2.3617    0.0000 C   0  0
   14.1034    3.4613    0.0000 F   0  0
   13.5253    0.9283    0.0000 C   0  0
   12.5051   -0.1713    0.0000 C   0  0
   12.9472   -1.6046    0.0000 F   0  0
   11.0427    0.1625    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   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
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   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  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  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
 13 15  2  0
 15  8  1  0
  2 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
 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
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 19  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15042

> <plate>
PLATE 009

> <well>
G6

> <supplier_cmpd_name>
LY411575

> <ctcr_id>
5250

> <supplier_cmpd_id>
.

> <smiles>
CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC2C(=O)N(C)c3ccccc3c4ccccc24

> <pd_targets>
{APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN,SPPL2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Other ion channel",Hydrolase,"Aspartic protease","Miscellaneous ion channel","Aspartic protease AD clan","Presenilin ER Ca2+ leak channel family","Aspartic protease A22
A subfamily","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Nervous system development","Death Receptor Signalling","Axon guidance","TNF signaling","EPH-Ephrin signaling","Regulation of TNFR1 signaling","EPH-ephr
in mediated repulsion of cells"}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{"LY-411575 isomer 1","LY411575 isomer 1",1103722-91-3,1103722913,SCHEMBL20495533,HMS3656B17,HMS3743M13,AK473865,DA-33418,DA33418,FT-0772846,FT0772846,1103516-01-3,1103516013,T6063,S2714,LY411575}

> <pdid>
PD010875

> <targets>
{Gamma-secretase}

> <classes>
{Proteases}

> <pubchem_cids>
{10205993}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15043

> <plate>
PLATE 009

> <well>
G7

> <supplier_cmpd_name>
BIA10-2474

> <ctcr_id>
11780

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15044

> <plate>
PLATE 009

> <well>
G8

> <supplier_cmpd_name>
Safinamide mesylate

> <ctcr_id>
4974

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 32  0  0  0  0            999 V2000
    0.7923   -6.4420    0.0000 C   0  0
    1.9143   -5.4464    0.0000 O   0  0
    1.6137   -3.9759    0.0000 C   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
    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 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
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
    4.2567    0.5878    0.0000 N   0  0
    3.5337    1.8553    0.0000 C   0  0
    4.8549    2.5655    0.0000 C   0  0
    5.5651    1.2442    0.0000 C   0  0
    5.2885    3.9960    0.0000 O   0  0
    6.7498    4.3380    0.0000 C   0  0
    7.1871    5.7729    0.0000 C   0  0
    8.6483    6.1118    0.0000 C   0  0
    9.6724    5.0158    0.0000 C   0  0
    9.2353    3.5809    0.0000 C   0  0
    7.7740    3.2420    0.0000 C   0  0
   11.1336    5.3547    0.0000 F   0  0
    6.1630    6.8689    0.0000 Cl  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  4  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
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 17  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
 25 28  1  0
 23 29  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15045

> <plate>
PLATE 009

> <well>
G9

> <supplier_cmpd_name>
PF-3274167

> <ctcr_id>
12841

> <supplier_cmpd_id>
.

> <smiles>
COCc1nnc(n1c1cnc(cc1)OC)N1CC(C1)Oc1c(cc(cc1)F)Cl

> <pd_targets>
{OPRK1,GHSR,OXTR,TACR1,AVPR2,AVPR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor","GRP-related receptor","Vasopressin and oxytoci
n receptor","Neurokinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors","Ghrelin receptor","Vasopressin and oxytocin receptors","Tachykinin receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Disease,"RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Generic Transcription Pathway","GPCR ligand binding","Leish
mania infection","Transcriptional Regulation by MECP2","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","MECP2 regulates neuronal receptors and channels","Peptide ligan
d-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Vasopressin-like receptors","Tachykinin receptors bind tachykinins","ADORA2B mediated anti-inflammatory cytok
ines production"}

> <broad_targets>
{AVPR1A,OXTR}

> <broad_moa>
{"oxytocin receptor antagonist"}

> <synonyms>
{F327416,HY-15023,HY15023,B5924,"PF 3274167",PF-3274167,PF3274167,Cligosiban,900510-03-4,900510034,UNII-D361S17AIF,UNIID361S17AIF,CHEMBL594828,D361S17AIF,"Cligosiban (INN)",SCHEMBL4126605,EX-A297,EXA2
97,BCP08878,BDBM50305506,ZINC38239529,CS-5337,CS5337,J-690387,J690387,"PF-03274167; PF 03274167; PF03274167;PF3274167;","PF03274167; PF 03274167; PF03274167;PF3274167;",T3347}

> <pdid>
PD052560

> <targets>
{OXTR}

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

> <pubchem_cids>
{11683187}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15046

> <plate>
PLATE 009

> <well>
G10

> <supplier_cmpd_name>
Naloxegol oxalate

> <ctcr_id>
11245

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15047

> <plate>
PLATE 009

> <well>
G11

> <supplier_cmpd_name>
Pepstatin

> <ctcr_id>
2776

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15048

> <plate>
PLATE 009

> <well>
H2

> <supplier_cmpd_name>
alpha-Asarone

> <ctcr_id>
11785

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 31  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5923   -4.5039    0.0000 O   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
    5.1873   -7.5117    0.0000 C   0  0
    6.4848   -8.2644    0.0000 F   0  0
    3.8869   -8.2595    0.0000 F   0  0
    5.1844   -9.0117    0.0000 F   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 O   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
   -5.1835   -6.0134    0.0000 C   0  0
   -5.1792   -7.5134    0.0000 F   0  0
   -6.4849   -5.2675    0.0000 F   0  0
   -6.4803   -6.7673    0.0000 F   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
  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
  7  9  1  0
  7 10  1  0
  2 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
 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
 23 26  1  0
 22 27  2  0
 27 18  1  0
 27 28  1  0
 28 29  3  0
 16 30  2  0
 30 12  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15049

> <plate>
PLATE 009

> <well>
H3

> <supplier_cmpd_name>
Bay 59-3074

> <ctcr_id>
13623

> <supplier_cmpd_id>
.

> <smiles>
O=S(=O)(CCCC(F)(F)F)Oc1cccc(Oc2cccc(C(F)(F)F)c2C#N)c1

> <pd_targets>
{CNR2,KMT2A,MEN1,CNR1,RORC}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Transcription factor","Family A G protein-coupled receptor",Reader,"Nuclear receptor","Small molecule receptor (family A GPCR)",Bromodomain,"Nuclear hormon
e receptor subfamily 1","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cannabinoid receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","RNA Polymerase II Transcription","GPCR downstream signalling","Generic Transcription Pathway","G alpha (i) signalling even
ts","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AY 59307","BAY 59-3074","BAY 593074",406205-74-1,406205741,BAY-59-3074,BAY593074,BAY-593074,UNII-5FO5Z101GU,UNII5FO5Z101GU,5FO5Z101GU,CHEMBL1354658,SCHEMBL6230794,BDBM86514,CHEBI:92339,GTPL10348,HMS
3269K19,BCP18330,EX-A1065,EXA1065,ZINC3949401,MFCD09027365,AKOS024457134,"BAY59 3074",CS-5806,CS5806,NCGC0,T3699,"Bay 59-3074"}

> <pdid>
PD070554

> <targets>
{CB1,CB2,Cannabinoid Receptor}

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

> <pubchem_cids>
{10479060}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 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 N   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
   -7.8010    1.4796    0.0000 N   0  0
   -9.0971    0.7229    0.0000 C   0  0
   -9.0893   -0.7771    0.0000 O   0  0
  -10.4010    1.4661    0.0000 C   0  0
  -11.6975    0.7116    0.0000 C   0  0
  -12.9991    1.4571    0.0000 C   0  0
  -13.0044    2.9571    0.0000 C   0  0
  -11.7079    3.7116    0.0000 C   0  0
  -10.4063    2.9662    0.0000 C   0  0
   -9.1099    3.7207    0.0000 F   0  0
  -14.3060    3.7026    0.0000 F   0  0
  -11.6923   -0.7884    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  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  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 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
 24 25  1  0
 22 26  1  0
 20 27  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15050

> <plate>
PLATE 009

> <well>
H4

> <supplier_cmpd_name>
Lasmiditan

> <ctcr_id>
12039

> <supplier_cmpd_id>
.

> <smiles>
CN1CCC(CC1)C(=O)c1nc(ccc1)NC(=O)c1c(cc(cc1F)F)F

> <pd_targets>
{HTR1F}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

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

> <broad_targets>
{}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{Lasmiditan,439239-90-4,439239904,"2,4,6-Trifluoro-N-(6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl)benzamide","2,4,6TrifluoroN(6(1methylpiperidine4carbonyl)pyridin2yl)benzamide",COL-144,COL144,lasmit
idan,UNII-760I9WM792,UNII760I9WM792,LY573144,"2,4,6-trifluoro-N-(6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl)benzamide","2,4,6trifluoroN(6(1methylpiperidine4carbonyl)pyridin2yl)benzamide","439239-90
-4 (free base","439239904 (free base",T3704}

> <pdid>
PD049876

> <targets>
{5-HT1F}

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

> <pubchem_cids>
{11610526}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 36  0  0  0  0            999 V2000
    5.6947   -3.4324    0.0000 F   0  0
    4.2010   -3.2956    0.0000 C   0  0
    3.2995   -4.4945    0.0000 F   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 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
   -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 N   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -6.4799   -6.7679    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   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
   -0.0072    7.5016    0.0000 C   0  0
    1.0503    8.5140    0.0000 C   0  0
   -0.0138    9.5713    0.0000 O   0  0
   -1.0710    8.5072    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  2  1  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
 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
 16 20  1  0
 20 21  3  0
 12 22  2  0
 22  8  1  0
 10 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  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15051

> <plate>
PLATE 009

> <well>
H5

> <supplier_cmpd_name>
GNE-3511

> <ctcr_id>
11620

> <supplier_cmpd_id>
.

> <smiles>
FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCN(CC1)C1COC1

> <pd_targets>
{RPS6KB1,MAP3K12,MAP3K11,MAPK9,MAPK10,MAP3K9,MAP3K10,MAP3K13,MAPK8}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","STE protein kinase group","TKL protein kinase group","CMGC protein kinase group","AGC protein kinase RSK family","TKL protein kinase MLK fam
ily","CMGC protein kinase MAPK family","AGC protein kinase p70 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase LZK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","RSK family","TKL: Tyrosine 
kinase-like","Mitogen-activated protein kinases (MAP kinases)","p70 subfamily","Mixed Lineage Kinase (MLK) family","JNK subfamily","LZK subfamily","MLK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","MTOR signalling","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","mTORC1-mediated signalling",
"Oncogenic MAPK signaling","Toll-like Receptor Cascades","Signaling by RAS mutants","Toll Like Receptor 5 (TLR5) Cascade","Signaling downstream of RAS mutants","MyD88 cascade initiated on plasma membr
ane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NE351,GNE-3511,GNE3511,1496581-76-0,1496581760,"GNE 3511",CHEMBL3393333,"L-163,101","L163,101",162112-43-8,162112438,GTPL9355,SCHEMBL15602439,BCP19925,EX-A1294,EXA1294,"GNE3511;GNE 3511",BDBM50059190
,ZINC207101276,CS-5852,CS5852,SB17261,"compound 26 (PMID: 25341110)",NCGC00384250-01,NCGC0038425001,HY-12947,HY12947,Q27455,T3707}

> <pdid>
PD003217

> <targets>
{DLK,MAP3K12,MAP3K}

> <classes>
{DNA Damage/DNA Repair,MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{72547959}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 35  0  0  0  0            999 V2000
    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
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   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
   -9.0905   -0.7779    0.0000 C   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -6.4773   -3.7652    0.0000 O   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0685   -5.2804    0.0000 N   0  0
  -10.3641   -6.0379    0.0000 C   0  0
  -10.3589   -7.5380    0.0000 C   0  0
  -11.6554   -8.2925    0.0000 C   0  0
  -12.9570   -7.5470    0.0000 C   0  0
  -12.9622   -6.0470    0.0000 C   0  0
  -11.6658   -5.2925    0.0000 C   0  0
  -11.6711   -3.7925    0.0000 C   0  0
  -14.2639   -5.3016    0.0000 C   0  0
  -14.2534   -8.3015    0.0000 N   0  0
  -11.6501   -9.7925    0.0000 C   0  0
   -9.0573   -8.2835    0.0000 C   0  0
    3.8976   -0.7553    0.0000 N   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  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 15  1  0
 15 10  1  0
 13 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  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
 26 29  1  0
 25 30  1  0
 24 31  1  0
 23 32  1  0
  1 33  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15052

> <plate>
PLATE 009

> <well>
H6

> <supplier_cmpd_name>
SUN 11602

> <ctcr_id>
12539

> <supplier_cmpd_id>
.

> <smiles>
C(=O)(c1ccc(cc1)CN1CCC(CC1)N(C)C(=O)CNc1c(c(c(c(c1C)C)N)C)C)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{FGFR1}

> <broad_moa>
{"fibroblast growth factor mimetic"}

> <synonyms>
{SUN11602,704869-38-5,704869385,SUN-11602,"SUN 11602",SCHEMBL4201843,CHEMBL4303490,HMS3886P06,BCP19606,EX-A2563,EXA2563,s8192,ZINC98052693,AKOS024458366,CCG-269249,CCG269249,CS-6383,CS6383,NCGC0037920
9-01,NCGC0037920901,HY-101493,HY101493,T3714}

> <pdid>
PD038256

> <targets>
{ERK1,ERK2,FGFR}

> <classes>
{Angiogenesis,MAPK,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{22245705}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 37  0  0  0  0            999 V2000
    6.0788   -1.3780    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 N   0  0
    8.1173    0.8252    0.0000 C   0  0
    8.5619   -0.6073    0.0000 O   0  0
    9.1366    1.9269    0.0000 C   0  0
   10.6004    1.5959    0.0000 C   0  0
   11.6208    2.6954    0.0000 C   0  0
   13.0832    2.3617    0.0000 C   0  0
   14.1034    3.4613    0.0000 F   0  0
   13.5253    0.9283    0.0000 C   0  0
   12.5051   -0.1713    0.0000 C   0  0
   12.9472   -1.6046    0.0000 F   0  0
   11.0427    0.1625    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   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
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   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  1  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  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  2 15  1  0
 15 16  2  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
 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
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 18  1  0
 34 29  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15053

> <plate>
PLATE 009

> <well>
H7

> <supplier_cmpd_name>
Dibenzazepine

> <ctcr_id>
6205

> <supplier_cmpd_id>
.

> <smiles>
CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC2C(=O)N(C)c3ccccc3c4ccccc24

> <pd_targets>
{APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN}

> <pathway_gtopdb>
{Enzyme,Protease,"Aspartic protease","Aspartic protease AD clan","Aspartic protease A22A subfamily","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{O0102,"gamma-Secretase Inhibitor XX","gammaSecretase Inhibitor XX",CHEMBL2130730,SCHEMBL18425107,HMS3656N15,NCGC00389645-02,NCGC0038964502,AK101890,DB-066402,DB066402,FT-0666470,FT0666470,T6135,S2711
,Dibenzazepine,YO-01027}

> <pdid>
PD010877

> <targets>
{Gamma-secretase}

> <classes>
{Proteases}

> <pubchem_cids>
{10115684}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 11 13  0  0  0  0            999 V2000
   -5.1750    2.4141    0.0000 C   0  0
   -3.7106    2.0893    0.0000 N   0  0
   -2.7244    3.5602    0.0000 C   0  0
   -1.3873    2.9083    0.0000 C   0  0
   -1.0864    1.5043    0.0000 C   0  0
    0.3741    1.1623    0.0000 O   0  0
   -1.9890    0.3677    0.0000 C   0  0
   -3.4432    0.3677    0.0000 C   0  0
   -4.3959    1.5043    0.0000 C   0  0
   -5.3820    2.3902    0.0000 O   0  0
   -4.0616    2.9083    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  1  0
  9 10  1  0
 10 11  1  0
 11  3  1  0
 11  9  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15054

> <plate>
PLATE 009

> <well>
H8

> <supplier_cmpd_name>
Scopine

> <ctcr_id>
6216

> <supplier_cmpd_id>
.

> <smiles>
CN1C2CC(O)CC1C3OC23

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{498-45-3,498453,"9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-ol","9methyl3oxa9azatricyclo(3.3.1.02,4)nonan7ol","6,7-Epoxytropine","6,7Epoxytropine",SCHEMBL1191607,AKOS015961980,AC-15492,AC15492,A
S-55901,AS55901,FT-0600378,FT0600378,"9-Methyl-3-oxa-9-azatricyclo(3.3.1.02,4J nonan-7-ol","9Methyl3oxa9azatricyclo(3.3.1.02,4J nonan7ol",(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo(3.3.1.0^(2,5S)9meth
yl3oxa9azatricyclo(3.3.1.0^(2,4,S2545,Scopine}

> <pdid>
PD010698

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{274439}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 23  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 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 N   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
   -9.0976    3.7431    0.0000 F   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 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  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  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15055

> <plate>
PLATE 009

> <well>
H9

> <supplier_cmpd_name>
VU 0357121

> <ctcr_id>
1587

> <supplier_cmpd_id>
.

> <smiles>
CCCCOc1ccc(cc1)C(=O)Nc2ccc(F)cc2F

> <pd_targets>
{GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{GRM5}

> <broad_moa>
{"glutamate receptor positive allosteric modulator"}

> <synonyms>
{"VU 0357121",433967-28-3,433967283,"4-butoxy-N-(2,4-difluorophenyl)benzamide","4butoxyN(2,4difluorophenyl)benzamide",VU0357121,CHEMBL2151790,VU-0357121,"Cambridge id 6991768",cc-377,cc377,MLS00601179
3,GTPL6399,DTXSID10367833,EX-A195,EXA195,HMS3656J10,HMS3884B18,BCP04788,ZINC2999928,BDBM50392425,MFCD03243692,s2,T6725,S2795}

> <pdid>
PD010568

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{2296132}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 53 56  0  0  1  0            999 V2000
    2.6044   -2.9977    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
   -1.3070    5.2502    0.0000 C   0  0
   -0.4419    5.7517    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0  1  0  0  0
   -1.3119    8.2497    0.0000 O   0  0
   -1.3120    9.7497    0.0000 C   0  0
   -0.0107   10.4975    0.0000 O   0  0
    1.2880    9.7453    0.0000 C   0  0
    2.5894   10.4937    0.0000 C   0  0
    2.5918   11.4937    0.0000 O   0  0
    2.5003    8.9254    0.0000 O   0  0
    2.0345    7.4995    0.0000 C   0  0  1  0  0  0
    0.5346    7.5018    0.0000 C   0  0  2  0  0  0
    0.0732    8.9291    0.0000 C   0  0  2  0  0  0
   -0.8717    9.2563    0.0000 O   0  0
   -0.0545    6.6937    0.0000 O   0  0
    2.9158    6.2878    0.0000 C   0  0
    4.4076    6.4445    0.0000 O   0  0
   -2.6110   10.4997    0.0000 C   0  0  1  0  0  0
   -3.9100    9.7496    0.0000 C   0  0  2  0  0  0
   -3.9100    8.2496    0.0000 C   0  0  2  0  0  0
   -5.2090    7.4996    0.0000 O   0  0
   -5.1903    8.9680    0.0000 O   0  0
   -4.3820   11.1528    0.0000 C   0  0
   -5.8593   11.4131    0.0000 O   0  0
   -3.4178   12.3030    0.0000 C   0  0
   -3.9309   13.7134    0.0000 C   0  0
   -2.9667   14.8635    0.0000 C   0  0
   -3.4774   16.2739    0.0000 C   0  0
   -2.5114   17.4215    0.0000 C   0  0
   -3.0254   18.8315    0.0000 O   0  0
   -4.5026   19.0922    0.0000 C   0  0
   -1.0346   17.1586    0.0000 C   0  0
   -0.5238   15.7483    0.0000 C   0  0
   -1.4898   14.6008    0.0000 C   0  0
    0.9533   15.4823    0.0000 O   0  0
    1.2925   14.5416    0.0000 C   0  0
   -0.0686   18.3062    0.0000 O   0  0
   -2.6110   11.4997    0.0000 O   0  0
   -3.9056    5.2465    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
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8983   -0.7459    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
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 20 23  1  1
 19 24  1  6
 24 25  1  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 28 11  1  0
 28 29  1  1
 27 30  1  6
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 41 42  2  0
 42 35  1  0
 41 43  1  0
 43 44  1  0
 40 45  1  0
 26 46  1  1
 10 47  1  0
  5 48  2  0
 48 49  1  0
 49 50  2  0
 50  3  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15056

> <plate>
PLATE 009

> <well>
H10

> <supplier_cmpd_name>
3,6'-Disinapoyl sucrose

> <ctcr_id>
11877

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(/C=C/C(=O)C([C@H]2OC(OC3(CO)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@]([C@@H]2O)(O)C(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O)O)cc(c1O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"3,6'-D ISINAPOYL SUCROSE","3,6'D ISINAPOYL SUCROSE",T3697,"3,6'-Disinapoyl sucrose"}

> <pdid>
PD098982

> <targets>
{Bcl-2,CREB}

> <classes>
{Apoptosis,Chromatin/Epigenetic}

> <pubchem_cids>
{90469955}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 25  0  0  0  0            999 V2000
   10.1943   -2.7559    0.0000 H   0  3
    7.6943   -2.7559    0.0000 Cl  0  5
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 S   0  0
    5.1937   -3.0093    0.0000 O   0  0
    5.1912   -4.5090    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
   -2.7248    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 N   0  0
   -4.2480   -7.0110    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
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  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  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 17  1  0
 16 24  1  0
 24 13  1  0
 24 25  2  0
 25 10  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15057

> <plate>
PLATE 009

> <well>
H11

> <supplier_cmpd_name>
Naratriptan

> <ctcr_id>
1837

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CN[S](=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1

> <pd_targets>
{HTR1B,HTR1D,HTR1F,HTR1A,HTR1E}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

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

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{"NARATRIPTAN HYDROCHLORIDE",143388-64-1,143388641,Amerge,"Naratriptan HCl",Naramig,GR-85548A,GR85548A,"GR 85548A","Naratriptan (hydrochloride)",UNII-10X8X4P12Z,UNII10X8X4P12Z,"GR-85548A hydrochloride
","GR85548A hydrochloride",10X8X4P12Z,MFCD08141821,DSSTox_CID_28990,DSSToxCID28990,DSSTox-CID-28990,"DSSTox CID 28990",DSSTox_RID_83255,DSSToxRID83255,DSSTox-RID-83255,"DSSTox RID 83255",DSSTox_GSID_4
9064,DSSToxGSID49064,DSSTox-GSID-49064,"DSSTox GSID 49064",CHEBI:,T6602,S1488,S1506,Naratriptan,Naratriptan,"Perindopril Erbumine"}

> <pdid>
PD009622

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

> <classes>
{"Endocrinology & Hormones","Neuronal Signaling"}

> <pubchem_cids>
{60875,25137850}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15058

> <plate>
PLATE 010

> <well>
A2

> <supplier_cmpd_name>
MK-886

> <ctcr_id>
6219

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15059

> <plate>
PLATE 010

> <well>
A3

> <supplier_cmpd_name>
T0901317

> <ctcr_id>
1262

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 35  0  0  1  0            999 V2000
    2.4499   -4.5430    0.0000 C   0  0
    3.7101   -5.3566    0.0000 O   0  0
    2.5235   -3.0440    0.0000 C   0  0
    1.2626   -2.2300    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
   -1.2990    0.7500    0.0000 C   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
   -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   -3.7501    0.0000 C   0  0
   -6.4952   -5.2501    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0  2  0  0  0
   -3.8971   -5.2500    0.0000 C   0  0  1  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  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  0  0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -5.1961   -7.5000    0.0000 C   0  0
   -6.4952   -2.2500    0.0000 C   0  0
   -2.5981   -0.5000    0.0000 C   0  0
   -2.1651   -0.2500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8983    0.7459    0.0000 C   0  0
    2.6029    2.9978    0.0000 C   0  0
    2.5793    0.0316    0.0000 C   0  0
    1.1154   -5.2280    0.0000 O   0  0
  1  2  2  0
  1  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 13  1  0
 18 19  1  6
 19 10  1  0
 19 20  2  3
 20 21  1  0
 22 21  1  1
 22  5  1  0
 22  9  1  0
 17 23  1  1
 16 24  1  6
 13 25  1  1
 10 26  1  6
  9 27  1  1
  6 28  1  1
 28 29  2  0
 28 30  1  0
  5 31  1  1
  1 32  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15060

> <plate>
PLATE 010

> <well>
A4

> <supplier_cmpd_name>
Roburic acid

> <ctcr_id>
12094

> <supplier_cmpd_id>
.

> <smiles>
C(=O)(CC[C@]1([C@@H](CC[C@]2([C@@]3(CC[C@]4(CC[C@H]([C@@H]([C@H]4C3=CC[C@H]12)C)C)C)C)C)C(=C)C)C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZINC71789534,AKOS030530461,CS-0009001,CS0009001,N2772,X1219,Q-100767,Q100767,"Roburic acid",6812-81-3,6812813,CHEMBL3289101,Roburic-acid,Roburicacid,CHEBI:132851,HY-N0481,HYN0481,BDBM50019155,MFCD099
53817,T3883}

> <pdid>
PD065167

> <targets>
{COX-1,COX-2}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{12315005}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 32  0  0  1  0            999 V2000
    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
   -1.2990    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
   -5.3228   -1.2136    0.0000 O   0  0
   -6.2045    0.0000    0.0000 C   0  0  2  0  0  0
   -5.3229    1.2135    0.0000 C   0  0
   -7.7028    0.0000    0.0000 C   0  0
   -8.4524    1.2992    0.0000 C   0  0
   -9.2028    0.0007    0.0000 C   0  0
   -8.4540   -1.2993    0.0000 O   0  0
   -9.9548   -1.2993    0.0000 C   0  0  2  0  0  0
  -10.7023    0.0012    0.0000 O   0  0
  -12.2023    0.0043    0.0000 C   0  0  1  0  0  0
  -12.9549   -1.2932    0.0000 C   0  0  2  0  0  0
  -12.2075   -2.5938    0.0000 C   0  0  1  0  0  0
  -10.7076   -2.5968    0.0000 C   0  0  1  0  0  0
   -9.9602   -3.8974    0.0000 O   0  0
  -12.9602   -3.8913    0.0000 O   0  0
  -14.4549   -1.2902    0.0000 O   0  0
  -12.9474    1.3071    0.0000 C   0  0
  -12.1929    2.6035    0.0000 O   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
 10 11  1  0
 11  1  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 13 15  1  1
 15 16  1  0
 15 17  1  0
 15 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
 24 25  1  6
 23 26  1  1
 22 27  1  6
 21 28  1  1
 28 29  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15061

> <plate>
PLATE 010

> <well>
A5

> <supplier_cmpd_name>
Nodakenin

> <ctcr_id>
11991

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD065179

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{73191}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 37  0  0  1  0            999 V2000
    7.5554   -1.9869    0.0000 O   0  0
    6.8054   -3.2859    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.5517   -0.8722    0.0000 C   0  0
    6.8548    0.5969    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  2  0  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  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  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  0  0  0
    1.2990   -2.2500    0.0000 C   0  0
   -2.5616   -0.0200    0.0000 C   0  0
   -3.8225    0.7940    0.0000 O   0  0
   -3.7490    2.2930    0.0000 C   0  0  2  0  0  0
   -2.4133    2.9758    0.0000 O   0  0
   -2.3367    4.4739    0.0000 C   0  0  1  0  0  0
   -3.5958    5.2892    0.0000 C   0  0  2  0  0  0
   -4.9314    4.6065    0.0000 C   0  0  1  0  0  0
   -5.0080    3.1084    0.0000 C   0  0  1  0  0  0
   -6.3436    2.4258    0.0000 O   0  0
   -6.1905    5.4218    0.0000 O   0  0
   -3.5192    6.7872    0.0000 O   0  0
   -0.9989    5.1542    0.0000 C   0  0
    0.2590    4.3371    0.0000 O   0  0
   -3.8783   -2.2816    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  9  8  1  1
  9 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  9  1  0
 19 14  1  0
 19 20  1  1
 15 21  1  0
 21 22  1  0
 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
 27 30  1  1
 26 31  1  6
 25 32  1  1
 32 33  1  0
 15 34  1  6
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15062

> <plate>
PLATE 010

> <well>
A6

> <supplier_cmpd_name>
Neoandrographolide

> <ctcr_id>
12113

> <supplier_cmpd_id>
.

> <smiles>
O1CC=C(C1=O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](CCC[C@@]12C)(CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Neoandrographolide,27215-14-1,27215141,UNII-XBY0Z806J2,UNIIXBY0Z806J2,XBY0Z806J2,CHEMBL480853,MEGxp0_000981,MEGxp0000981,MEGxp0-000981,"MEGxp0 000981",SCHEMBL2225354,ACon1_000667,ACon1000667,ACon1-00
0667,"ACon1 000667",DTXSID80904895,HY-N0721,HYN0721,8182AH,MFCD07779130,s9157,ZINC21992902,AKOS030526126,"Neoandrographolide, analytical standard",CCG-2,CCG2,T3884}

> <pdid>
PD018094

> <targets>
{COX-2,iNOS}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{9848024}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 30  0  0  1  0            999 V2000
    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  0  0  0
    1.2135    0.3943    0.0000 N   0  0
    2.6375    0.8603    0.0000 C   0  0
    3.7540   -0.1415    0.0000 O   0  0
    2.9474    2.3287    0.0000 C   0  0  2  0  0  0
    4.3738    2.7955    0.0000 C   0  0  1  0  0  0
    5.4903    1.7938    0.0000 C   0  0
    4.6835    4.2632    0.0000 O   0  0
    1.8309    3.3305    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 C   0  0
    1.0157   -3.6164    0.0000 N   0  0
    1.7701   -4.8981    0.0000 C   0  0  2  0  0  0
    3.2604   -5.0516    0.0000 C   0  0
    4.1391   -3.8359    0.0000 O   0  0
    3.8747   -6.4210    0.0000 N   0  0
    5.3676   -6.5747    0.0000 C   0  0  1  0  0  0
    6.2493   -5.3601    0.0000 C   0  0  1  0  0  0
    5.6382   -3.9902    0.0000 C   0  0
    7.7412   -5.5153    0.0000 O   0  0
    5.9819   -7.9440    0.0000 C   0  0
    7.4740   -8.0976    0.0000 O   0  0
    5.1032   -9.1597    0.0000 N   0  0
    0.7625   -6.0093    0.0000 C   0  0
   -0.6056   -5.3944    0.0000 C   0  0
   -0.4436   -3.9032    0.0000 C   0  0
  1  2  2  0
  3  1  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
  7 11  1  1
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14  3  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  2  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  1
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 29 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15063

> <plate>
PLATE 010

> <well>
A7

> <supplier_cmpd_name>
Rapastinel

> <ctcr_id>
13072

> <supplier_cmpd_id>
.

> <smiles>
C(=O)([C@H]1N(C(=O)[C@H]([C@@H](C)O)N)CCC1)N1[C@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N)CCC1

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","NMDA receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{Rapastinel,117928-94-6,117928946,GLYX-13,GLYX13,"GLYX 13",UNII-6A1X56B95E,UNII6A1X56B95E,"L-Threoninamide, L-threonyl-L-prolyl-L-prolyl-","LThreoninamide, LthreonylLprolylLprolyl","GLYX-13 trifluoroa
cetate","GLYX13 trifluoroacetate",6A1X56B95E,TPPT-amide,TPPTamide,"GLYX-13 peptide","GLYX13 peptide","Rapastinel (USAN:INN)",GLYX13;Rapastinel,Rapastinel(GLYX-13),Rapastinel(GLYX13),R,T3407}

> <pdid>
PD070040

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{14539800}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 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
   -2.6003    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 N   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 N   0  0
   -6.4823   -3.7579    0.0000 C   0  0
  -10.3680   -6.0276    0.0000 Cl  0  0
   -7.8059    2.9871    0.0000 C   0  0
   -6.5107    3.7438    0.0000 C   0  0
   -6.5183    5.2438    0.0000 C   0  0
   -7.8211    5.9872    0.0000 C   0  0
   -9.1164    5.2306    0.0000 C   0  0
   -9.1088    3.7306    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
  6  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  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
 21 25  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
  4 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15064

> <plate>
PLATE 010

> <well>
A8

> <supplier_cmpd_name>
MK-1064

> <ctcr_id>
12840

> <supplier_cmpd_id>
.

> <smiles>
COc1c(nc(cc1)CNC(=O)c1c(ncc(c1)c1cc(cnc1)Cl)c1ccccn1)OC

> <pd_targets>
{CYP3A4,HCRTR1,HCRTR2}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Short peptide receptor (f
amily A GPCR)","Cytochrome P450 3A4","Orexin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Orexin receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Metabolism of lipids","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Class
 A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins","Peptide ligand-binding receptors","Biosynthesis of maresin-like SPMs","Orexin and neuropeptides FF and QRFP bind to their respective recept
ors"}

> <broad_targets>
{}

> <broad_moa>
{"orexin receptor antagonist"}

> <synonyms>
{K106,mk-1064,mk1064,1207253-08-4,1207253084,MK1064,CHEMBL3338866,UNII-O812716S9E,UNIIO812716S9E,O812716S9E,"MK 1064",GTPL9306,SCHEMBL3486358,"MK-1064(Urokinase inhibitor 1)","MK1064(Urokinase inhibit
or 1)",BCP19608,EX-A1222,EXA1222,BDBM50028059,s6726,ZINC68201066,AKOS030632030,CS-5968,CS5968,DB15028,SB16800,AK684360,AS-74199,AS74199,HY-19,HY19,T3722,MK-1064}

> <pdid>
PD046162

> <targets>
{OX2,Orexin Receptor (OX Receptor)}

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

> <pubchem_cids>
{44633765}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 14  0  0  1  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
   -2.6003    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  1  0  0  0
   -6.6045    1.0792    0.0000 C   0  0
   -6.9927    2.5281    0.0000 C   0  0
   -5.5438    2.9163    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0987    0.7079    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  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  8  1  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15065

> <plate>
PLATE 010

> <well>
A9

> <supplier_cmpd_name>
Tebanicline hydrochloride

> <ctcr_id>
12016

> <supplier_cmpd_id>
.

> <smiles>
Clc1ncc(OC[C@H]2CCN2)cc1.Cl

> <pd_targets>
{CHRNA10,CHRNA2,CHRNA3,CHRNA4,CHRNA5,CHRNA6,CHRNA7,CHRNA9,CHRNB2,CHRNB3,CHRNB4,CHRNA1}

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

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Tebanicline hydrochloride","Tebanicline HCl",203564-54-9,203564549,UNII-48U2WUT775,UNII48U2WUT775,"Tebanicline (hydrochloride)",48U2WUT775,"203564-54-9 (HCl)","203564549 (HCl)","5-(((2R)-azetidin-2-
yl)methoxy)-2-chloropyridine hydrochloride","5(((2R)azetidin2yl)methoxy)2chloropyridine hydrochloride","ABT-594 hydrochloride","ABT594 hydrochloride",AB,T3720}

> <pdid>
PD048119

> <targets>
{nAChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{72193963}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 19  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 O   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
    2.5987    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
    6.4923    3.7567    0.0000 C   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
   -1.2990    0.7500    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
   11.4930   -0.3330    0.0000 Cl  0  0
    8.9930   -0.3330    0.0000 Cl  0  0
  1  2  2  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  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
 16 17  1  0
 17  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15066

> <plate>
PLATE 010

> <well>
A10

> <supplier_cmpd_name>
Pardoprunox hydrochloride

> <ctcr_id>
12035

> <supplier_cmpd_id>
.

> <smiles>
O=c1oc2c(N3CCN(C)CC3)cccc2[nH]1.Cl.Cl

> <pd_targets>
{HTR1A,DRD2,DRD3}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

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

> <broad_targets>
{DRD2,DRD3,DRD4,HTR1A,HTR7}

> <broad_moa>
{"dopamine receptor agonist","serotonin receptor agonist"}

> <synonyms>
{T3431,"Pardoprunox hydrochloride"}

> <pdid>
PD055790

> <targets>
{5-HT1A,D2,D3}

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

> <pubchem_cids>
{132399072}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 36 38  0  0  1  0            999 V2000
    2.2091   -3.8998    0.0000 C   0  0
    0.7091   -3.8999    0.0000 C   0  0  2  0  0  0
   -0.0407   -5.2000    0.0000 C   0  0
   -1.5408   -5.2028    0.0000 C   0  0
   -2.2885   -6.5031    0.0000 C   0  0
   -1.5362   -7.8008    0.0000 C   0  0
   -0.0362   -7.7982    0.0000 C   0  0
    0.7115   -6.4978    0.0000 C   0  0
    0.7166   -9.0966    0.0000 C   0  0
   -0.0303  -10.3974    0.0000 F   0  0
    2.2166   -9.0934    0.0000 F   0  0
    1.4695  -10.3939    0.0000 F   0  0
   -3.7893   -6.5058    0.0000 C   0  0
   -4.5424   -5.2086    0.0000 F   0  0
   -4.5366   -7.8064    0.0000 F   0  0
   -5.2893   -6.5092    0.0000 F   0  0
   -0.0410   -2.6000    0.0000 O   0  0
    0.7089   -1.2999    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
   -0.7540    1.2970    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0  1  0  0  0
   -3.8909    1.2065    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -6.5334   -1.6407    0.0000 O   0  0
   -3.8909   -1.2065    0.0000 N   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 N   0  0
    0.7092    1.3002    0.0000 C   0  0
    2.2088    1.3365    0.0000 C   0  0
    2.9270    2.6534    0.0000 C   0  0
    2.1458    3.9338    0.0000 C   0  0
    0.6462    3.8975    0.0000 C   0  0
   -0.0721    2.5806    0.0000 C   0  0
    5.4270   -3.2321    0.0000 Cl  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
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  2 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 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
 27 22  1  0
 22 28  1  0
 28 29  1  0
 29 19  1  0
 19 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_L2600_Neuronal signaling compound library

> <id>
15067

> <plate>
PLATE 010

> <well>
A11

> <supplier_cmpd_name>
Rolapitant hydrochloride

> <ctcr_id>
11247

> <supplier_cmpd_id>
.

> <smiles>
C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)c1ccccc1.Cl

> <pd_targets>
{TACR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neurokinin receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Tachykinin receptors bind tachykinins"}

> <broad_targets>
{}

> <broad_moa>
{"neurokinin receptor antagonist"}

> <synonyms>
{"Rolapitant hydrochloride","Rolapitant HCl",UNII-J7Z9DBN8J0,UNIIJ7Z9DBN8J0,"Rolapitant hydrochloride anhydrous",858102-79-1,858102791,J7Z9DBN8J0,"914462-92-3 (HCl)","914462923 (HCl)",rolapitant.HCl,"
rolapitant monohydrochloride",CHEBI:90912,DTXSID40235091,"rolapitant hyd",T3724}

> <pdid>
PD009271

> <targets>
{NK1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{71587824}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 15  0  0  0  0            999 V2000
    3.1476   -0.7184    0.0000 C   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 S   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
   -1.2990   -2.9545    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.3334   -4.5740    0.0000 O   0  0
   -4.8170   -4.7955    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
  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  6  1  0
 10 13  1  0
 13 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15068

> <plate>
PLATE 010

> <well>
B2

> <supplier_cmpd_name>
S107

> <ctcr_id>
13430

> <supplier_cmpd_id>
.

> <smiles>
CN1CCSc2c(C1)cc(cc2)OC

> <pd_targets>
{RYR2}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ryanodine receptor"}

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

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Ion homeostasis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{927871-76-9,927871769,S107,"2,3,4,5-Tetrahydro-7-methoxy-4-methyl-1,4-benzothiazepine","2,3,4,5Tetrahydro7methoxy4methyl1,4benzothiazepine","S107 free base","7-methoxy-4-methyl-3,5-dihydro-2H-1,4-ben
zothiazepine","7methoxy4methyl3,5dihydro2H1,4benzothiazepine","1,4-Benzothiazepine, 2,3,4,5-tetrahydro-7-methoxy-4-methyl-","1,4Benzothiazepine, 2,3,4,5tetrahydro7methoxy4methyl","927871-76-9 (free ba
se)","927871769 (free base)","S-107;S 107","S107;S 107",T3438}

> <pdid>
PD021453

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{24763624}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 27  0  0  0  0            999 V2000
    9.4453   -7.2023    0.0000 C   0  0
    8.6974   -5.9021    0.0000 C   0  0
    7.1966   -5.8988    0.0000 S   0  0
    6.4441   -7.1964    0.0000 O   0  0
    7.9439   -7.1993    0.0000 O   0  0
    6.4482   -4.5978    0.0000 C   0  0
    4.9482   -4.5954    0.0000 C   0  0
    4.2003   -3.2952    0.0000 C   0  0
    4.9523   -1.9974    0.0000 C   0  0
    6.4523   -1.9997    0.0000 C   0  0
    7.2003   -3.3000    0.0000 C   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 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
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  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
 14  8  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 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15069

> <plate>
PLATE 010

> <well>
B3

> <supplier_cmpd_name>
Ezutromid

> <ctcr_id>
13436

> <supplier_cmpd_id>
.

> <smiles>
CCS(=O)(=O)c1cc2c(cc1)oc(n2)c1cc2ccccc2cc1

> <pd_targets>
{AHR,UTRN,CYP1A2}

> <pathway_gtopdb>
{"Transcription factor","Unclassified protein",Enzyme,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Aryl hydrocarbon receptor","Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Biological oxidations","Nervous system development","Phase I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cy
tochrome P450 - arranged by substrate type","Endogenous sterols",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ezutromid,945531-77-1,945531771,"SMT c1100",BMN-195,BMN195,"BMN 195",SMT-C1100,SMTC1100,SMTC-1100,"5-Ethylsulfonyl-2-naphthalen-2-yl-1,3-benzoxazole","5Ethylsulfonyl2naphthalen2yl1,3benzoxazole",UNII
-645R07LF0D,UNII645R07LF0D,5-ethylsulfonyl-NBO,5ethylsulfonylNBO,5-(ethylsulfonyl)-2-(naphthalen-2-yl)benzo(d)oxazole,5(ethylsulfonyl)2(naphthalen2yl)benzo(d)oxazole,645R07LF0D,5-(Ethylsulfonyl)-2-(,5
(Ethylsulfonyl)2(,T3424}

> <pdid>
PD016364

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{25109292}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 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
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.1996    1.4928    0.0000 C   0  0
    3.8964   -0.7545    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
   -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
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4974   -3.7478    0.0000 O   0  0
   -7.7954   -2.9959    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8940   -5.2509    0.0000 O   0  0
   -2.5939   -5.9990    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   -2.2500    0.0000 H   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  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  1  0
 15 16  1  0
 14 17  2  3
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  3
 21 12  1  0
 21 22  1  0
 22  9  1  0
 22 23  1  1
 22 24  1  0
 24  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15070

> <plate>
PLATE 010

> <well>
B4

> <supplier_cmpd_name>
TETRABENAZINE

> <ctcr_id>
11046

> <supplier_cmpd_id>
.

> <smiles>
O=C1[C@H](CC(C)C)CN2CCC3=CC(OC)=C(OC)C=C3[C@@]2([H])C1

> <pd_targets>
{KDM4E,TSHR,HSD17B10,SLC18A2,ALDH1A1,MAPK1,MAPT,HPGD,SLC18A1,POLB,SCN1A,SCN2A,SCN3A,MTOR,DRD2}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Enzyme,Transporter,"Other cytosolic protein","Ion channel",Eraser,"Family A G protein-coupled receptor",Oxidoreductase,"Electrochemical transporter",Kinase,
"Voltage-gated ion channel","Lysine demethylase","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Protein Kinase","Voltage-gated sodium channel","Small molecule receptor (famil
y A GPCR)","Jumonji domain-containing","Glycohormone receptor","SLC18 family of vesicular amine transporters","CMGC protein kinase group","Atypical protein kinase group","Monoamine receptor","CMGC pro
tein kinase MAPK family","Atypical protein kinase PIKK family","Dopamine receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Eicosanoid turnover","1.14.11.- Histone demethy
lases","Glycoprotein hormone receptors","SLC18 family of vesicular amine transporters","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases",Atypical,"Dopamine receptors","Mitogen-
activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{Disease,Metabolism,"Neuronal System","Immune System","Transport of small molecules","DNA Repair","Gene expression (Transcription)","Signal Transduction","Infectious disease","Metabolism of amino acid
s and derivatives","Transmission across Chemical Synapses","Biological oxidations","Innate Immune System","Metabolism of lipids","SLC-mediated transmembrane transport","Base Excision Repair","RNA Poly
merase II Transcription","Signaling by GPCR","Leishmania infection","Branched-chain amino acid catabolism","Neurotransmitter release cycle","Phase I - Functionalization of compounds","Toll-like Recept
or Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Transport of bile salts and organic acids","metal ions and a
mine compounds","Resolution of Abasic Sites (AP sites)","Generic Transcription Pathway","GPCR ligand binding","Leishmania parasite growth and survival","Dopamine Neurotransmitter Release Cycle","Ethan
ol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Na+/Cl- dependent neurotransmitter transporters","Resolut
ion of AP sites via the multiple-nucleotide patch replacement pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania para
site infection","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","Regulation of
 TP53 Activity","Amine ligand-binding receptors","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Activation of AMPK downstream of NMDARs","Regulation of TP53 Express
ion and Degradation","Dopamine receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{SLC18A1,SLC18A2}

> <broad_moa>
{"vesicular monoamine transporter inhibitor"}

> <synonyms>
{(+)-Tetrabenazine,(+)Tetrabenazine,1026016-83-0,1026016830,"(3R,11Br)-Tetrabenazine","(3R,11Br)Tetrabenazine",UNII-69ENL3U6BF,UNII69ENL3U6BF,69ENL3U6BF,CHEMBL61636,CHEBI:64029,"(+)-Ro 1-9569","(+)Ro 
19569","Tetrabenazine, (+)-","Tetrabenazine, (+)",(+)-Tbz,(+)Tbz,"(3R,11bR)-Tbz","(3R,11bR)Tbz","Tetrabenazine R,R-form (MI)","Tetrabenazine R,Rform (MI)","Tetrabenazine ((+)-)","Tetrabenazine ((+))",
ZINC751,SCHEMBL340,T3534,T0719,TETRABENAZINE,Tetrabenazine}

> <pdid>
PD000461

> <targets>
{D2,"Synaptic vesicular amine transporter"}

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

> <pubchem_cids>
{667453}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15071

> <plate>
PLATE 010

> <well>
B5

> <supplier_cmpd_name>
Dichlorphenamide

> <ctcr_id>
2246

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 26  0  0  0  0            999 V2000
    1.1065    2.8606    0.0000 C   0  0
   -0.3930    2.8217    0.0000 C   0  0
   -1.1760    4.1011    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  3
    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
   -2.5947    1.4650    0.0000 C   0  0
   11.9385   -0.2869    0.0000 Br  0  5
  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  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 15 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
  4 24  1  0
M  CHG  2   4   1  25  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15072

> <plate>
PLATE 010

> <well>
B6

> <supplier_cmpd_name>
Ipratropium Bromide

> <ctcr_id>
3974

> <supplier_cmpd_id>
.

> <smiles>
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]

> <pd_targets>
{CHRM1,CHRM3,CHRM2,CHRM5,CHRM4,KMT2A,MEN1,FFP}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator",Enzyme,"Family A G protein-coupled receptor",Reader,Transferase,"Small molecule receptor (family A GPCR)",Bromodomain,"Monoamine receptor","Acetylcholine re
ceptor"}

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

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

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

> <broad_moa>
{"acetylcholine receptor antagonist"}

> <synonyms>
{"ipratropium bromide",22254-24-6,22254246,Ipratropiumbromid,"Bromure d'ipratropium","Bromuro de ipratropio","Ipratropii bromidum","8-Isopropylnoratropine methobromide","8Isopropylnoratropine methobro
mide","N-Isopropylnoratropinium bromomethylate","NIsopropylnoratropinium bromomethylate","Sch 1000",MLS000069557,Atroven,1500354,"IPRATROPIUM BROMIDE"}

> <pdid>
PD002966

> <targets>
{}

> <classes>
{antiarrhythmic,bronchodilator}

> <pubchem_cids>
{657308}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 20  0  0  1  0            999 V2000
    7.9019   -0.6669    0.0000 C   0  0
    7.8843    0.8330    0.0000 O   0  0
    9.2106   -1.4016    0.0000 C   0  0
   10.5010   -0.6368    0.0000 C   0  0
    6.6108   -1.4321    0.0000 N   0  0
    5.3021   -0.6973    0.0000 C   0  0
    4.0197   -1.4569    0.0000 C   0  0  1  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    3.2676   -2.7548    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
    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
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9  7  1  0
  8 10  1  1
 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15073

> <plate>
PLATE 010

> <well>
B7

> <supplier_cmpd_name>
Tasimelteon

> <ctcr_id>
11252

> <supplier_cmpd_id>
.

> <smiles>
C(=O)(CC)NC[C@H]1[C@@H](C1)c1c2CCOc2ccc1

> <pd_targets>
{MTNR1A,MTNR1B}

> <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,"G protein-coupled receptors","Melatonin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events"}

> <broad_targets>
{MTNR1A,MTNR1B}

> <broad_moa>
{"melatonin receptor agonist"}

> <synonyms>
{Tasimelteon,609799-22-6,609799226,Hetlioz,VEC-162,VEC162,BMS-214778,BMS214778,"VEC 162","BMS 214778",UNII-SHS4PU80D9,UNIISHS4PU80D9,SHS4PU80D9,CHEBI:79042,"N-(((1R,2R)-2-(2,3-dihydrobenzofuran-4-yl)c
yclopropyl)methyl)propionamide","N(((1R,2R)2(2,3dihydrobenzofuran4yl)cyclopropyl)methyl)propionamide",N-(((1R,N(((1R,2R)-2-(2,2R)2(2,3-dihydro-1-benzofuran-4-y,3dihydro1benzofuran4y,T3495}

> <pdid>
PD009143

> <targets>
{Melatonin Receptor}

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

> <pubchem_cids>
{10220503}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 16  0  0  0  0            999 V2000
   10.3996   -1.4837    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 N   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 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   -3.0000    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
  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
 15 16  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15074

> <plate>
PLATE 010

> <well>
B8

> <supplier_cmpd_name>
Prilocaine

> <ctcr_id>
6257

> <supplier_cmpd_id>
.

> <smiles>
CCCNC(C)C(=O)Nc1ccccc1C

> <pd_targets>
{LMNA,GAA,HPGD,MAPT,SCN1A,SCN2A,SCN3A,SCN10A,SCN11A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,CYP1A2,CHRM1}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Other cytosolic protein","Ion channel","Membrane receptor",Hydrolase,"Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated
 sodium channel","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1A","Monoamine receptor","Cytochrome P450 1A1","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"3.2.1.- Glycosidases","Eicosanoid turnover","Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Prostaglandin synthases","Voltage-gated sod
ium channels","CYP1 family","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"Neuronal System","Developmental Biology","Signal Transduction",Mitotic,"Diseases of metabolism","Metabolism of lipids","Transmission across Chemical Synapses","Nervou
s system development","Biological oxidations","Signaling by GPCR","M Phase","Diseases of carbohydrate metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptor
s and postsynaptic signal transmission","Axon guidance","Phase I - Functionalization of compounds","GPCR ligand binding","Mitotic Metaphase and Anaphase","Glycogen storage diseases","Biosynthesis of D
HA-derived SPMs","Activation of NMDA receptors and postsynaptic events","L1CAM interactions","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Mitotic Anaphase","G
lycogen storage disease type II (GAA)","Biosynthesis of D-series resolvins","Post NMDA receptor activation events","Interaction between L1 and Ankyrins",Xenobiotics,"Amine ligand-binding receptors","N
uclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{SCN5A}

> <broad_moa>
{"local anesthetic"}

> <synonyms>
{prilocaine,721-50-6,721506,Propitocaine,Citanest,"Propanamide, N-(2-methylphenyl)-2-(propylamino)-","Propanamide, N(2methylphenyl)2(propylamino)",N-(2-Methylphenyl)-2-(propylamino)propanamide,N(2Meth
ylphenyl)2(propylamino)propanamide,Prilocainum,"Astra 1515",o-Methyl-2-propylaminopropionanilide,oMethyl2propylaminopropionanilide,Prilocaina,"prilocaine base",2-(Propylamino)-o-p,2(Propylamino)op,T69
53,S1619,Prilocaine}

> <pdid>
PD009832

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4906}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 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
   -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 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 C   0  0
   -7.8003    1.4887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 O   0  0
   -9.0964   -0.7636    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
    2.5981    1.5000    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   -1.5045    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  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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
  2 18  1  0
  1 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_L2600_Neuronal signaling compound library

> <id>
15075

> <plate>
PLATE 010

> <well>
B9

> <supplier_cmpd_name>
Flurbiprofen Axetil

> <ctcr_id>
11341

> <supplier_cmpd_id>
.

> <smiles>
c1(c(cc(cc1)C(C(=O)OC(C)OC(=O)C)C)F)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{91503-79-6,91503796,"91503 79 6",Ropion,"1-Acetoxyethyl 2-(2-fluoro-(1,1'-biphenyl)-4-yl)propanoate","1Acetoxyethyl 2(2fluoro(1,1'biphenyl)4yl)propanoate","1 Acetoxyethyl 2 (2 fluoro (1,1' biphenyl) 
4 yl)propanoate","1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate","1acetyloxyethyl 2(3fluoro4phenylphenyl)propanoate","1 acetyloxyethyl 2 (3 fluoro 4 phenylphenyl)propanoate","FP 83",UNII-I0OU
31PUI5,UNIII0OU31PUI5,"UNII I0OU31PUI5",I0OU31PUI5,Ropiopn,Lipfen,FP-83,FP83,"LFP 83;Ropiopn;LFP",T3500,"Flurbiprofen Axetil"}

> <pdid>
PD013804

> <targets>
{COX-1,COX-2}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{3395}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
    3.8794   -1.4442    0.0000 C   0  0
    4.3484   -0.0185    0.0000 C   0  0
    5.8165    0.2890    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 N   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
    2.5532   -4.4223    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    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  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  6  1  0
 14 15  2  0
  9 16  1  0
 16 17  3  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15076

> <plate>
PLATE 010

> <well>
B10

> <supplier_cmpd_name>
Tirasemtiv

> <ctcr_id>
13096

> <supplier_cmpd_id>
.

> <smiles>
CCC(CC)n1c2nc(cnc2[nH]c1=O)C#C

> <pd_targets>
{CYP1A2,TNNC2,TNNI2,TNNT3}

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

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP
1A2"}

> <broad_targets>
{}

> <broad_moa>
{"troponin activator"}

> <synonyms>
{Tirasemtiv,1005491-05-3,1005491053,CK-2017357,CK2017357,Tirasemtiv(CK-2017357),Tirasemtiv(CK2017357),UNII-G8WSM7R635,UNIIG8WSM7R635,"5-ethynyl-3-pentan-3-yl-1H-imidazo(4,5-b)pyrazin-2-one","5ethynyl3
pentan3yl1Himidazo(4,5b)pyrazin2one","6-ethynyl-1-(pentan-3-yl)-1H-imidazo(4,5-b)pyrazin-2-ol","6ethynyl1(pentan3yl)1Himidazo(4,5b)pyrazin2ol","CK 2017357",G8WSM7R635,1-(1-Ethylpropyl)-6-,1(1Ethylprop
yl)6,T3966}

> <pdid>
PD051583

> <targets>
{Troponin,Others}

> <classes>
{Others}

> <pubchem_cids>
{23729157}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 22  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
   -2.5987    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
   -3.9038    5.2491    0.0000 C   0  0
   -2.6072    6.0033    0.0000 C   0  0
   -2.6120    7.5033    0.0000 C   0  0
   -3.9134    8.2492    0.0000 C   0  0
   -5.2100    7.4951    0.0000 C   0  0
   -5.2053    5.9951    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   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 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  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
 10 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  8  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15077

> <plate>
PLATE 010

> <well>
B11

> <supplier_cmpd_name>
VUF10460

> <ctcr_id>
12262

> <supplier_cmpd_id>
.

> <smiles>
CN1CCN(CC1)c1cc(c2ccccc2)nc(N)n1

> <pd_targets>
{HRH4,HTR3A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Ligand-gated ion channel","Small molecule receptor (family A GPCR)","5HT3 receptor","Monoamine receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Ligand-gated ion channels","Histamine receptors","5-HT<sub>3</sub> receptors"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by GPCR","Transmission across Chemical Synapses","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Class A/1 
(Rhodopsin-like receptors)","Amine ligand-binding receptors","Histamine receptors"}

> <broad_targets>
{HRH4}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{VUF10460,"VUF 10460",1028327-66-3,1028327663,4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine,4(4methylpiperazin1yl)6phenylpyrimidin2amine,4-(4-Methyl-1-piperazinyl)-6-phenyl-2-Pyrimidinamine,4(4
Methyl1piperazinyl)6phenyl2Pyrimidinamine,"6-aryl-2-aminopyrimidine, 3","6aryl2aminopyrimidine, 3",CHEMBL492884,SCHEMBL2167865,BDBM26390,BCP28979,MFCD13187037,s6569,ZINC361395,T3963}

> <pdid>
PD016426

> <targets>
{H4 receptor,Histamine Receptor}

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

> <pubchem_cids>
{25129523}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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  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
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    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   -0.7433    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   -3.7433    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
   -6.4995   -5.2433    0.0000 Cl  0  0
   -9.0975   -0.7432    0.0000 Cl  0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    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  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
 14 16  1  0
 12 17  1  0
  4 18  1  6
 18 19  2  0
 18 20  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15078

> <plate>
PLATE 010

> <well>
C2

> <supplier_cmpd_name>
UV0155041

> <ctcr_id>
12556

> <supplier_cmpd_id>
.

> <smiles>
C1CC[C@H]([C@H](C1)C(=O)Nc1cc(cc(c1)Cl)Cl)C(=O)O

> <pd_targets>
{GRM4}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"VU 0155041",VU0155041,"(1R,2S)-VU0155041","(1R,2S)VU0155041",1093757-42-6,1093757426,CHEMBL578988,"(1R,2S)-2-((3,5-dichlorophenyl)carbamoyl)cyclohexane-1-carboxylic acid","(1R,2S)2((3,5dichloropheny
l)carbamoyl)cyclohexane1carboxylic acid",VU-0155041,UV-0155041,UV0155041,1263273-14-8,1263273148,cis-2-(((3,cis2(((3,"5-Dichlorophenyl)amino)carbonyl)cyclohexanecarboxylic ac","5Dichlorophenyl)amino)c
arbonyl)cyclohexanecarboxylic ac",T3565}

> <pdid>
PD007134

> <targets>
{mGluR4}

> <classes>
{Neuroscience}

> <pubchem_cids>
{888023}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  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 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 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 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 Cl  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
  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
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15079

> <plate>
PLATE 010

> <well>
C3

> <supplier_cmpd_name>
VU 0361737

> <ctcr_id>
2497

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(NC(=O)c2ccccn2)ccc1Cl

> <pd_targets>
{GRM4,GRM2,GRM1,GRM8}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","G alpha (q) signalling events"}

> <broad_targets>
{GRM4}

> <broad_moa>
{"glutamate receptor positive allosteric modulator"}

> <synonyms>
{1161205-04-4,1161205044,"VU 0361737",VU0361737,N-(4-chloro-3-methoxyphenyl)picolinamide,N(4chloro3methoxyphenyl)picolinamide,N-(4-CHLORO-3-METHOXYPHENYL)-2-PYRIDINECARBOXAMIDE,N(4CHLORO3METHOXYPHENYL
)2PYRIDINECARBOXAMIDE,N-(4-chloro-3-methoxyphenyl)pyridine-2-carboxamide,N(4chloro3methoxyphenyl)pyridine2carboxamide,C13H11ClN2O2,CHEMBL562551,2-Pyridinecarboxamide,2Pyridinecarboxamide,N-(4-chloro-3
-methox,N(4chloro3methox,T6726,S2892}

> <pdid>
PD010247

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{44191096}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15080

> <plate>
PLATE 010

> <well>
C4

> <supplier_cmpd_name>
Loureirin B

> <ctcr_id>
11799

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 31  0  0  0  0            999 V2000
    9.9701    3.5733    0.0000 H   0  3
    7.4701    3.5733    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
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5497    4.4223    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 N   0  0
    0.4571    7.0123    0.0000 C   0  0
   -0.2974    5.7159    0.0000 C   0  0
    0.4693    9.6095    0.0000 C   0  0
    1.9701    9.6022    0.0000 C   0  0
    2.7291   10.8960    0.0000 C   0  0
    4.2291   10.8856    0.0000 C   0  0
    4.9701    9.5814    0.0000 C   0  0
    4.2111    8.2876    0.0000 C   0  0
    2.7111    8.2980    0.0000 C   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
    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
  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  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
  9 24  1  0
 24 25  2  0
 24 26  1  0
 26  7  2  0
 26 27  1  0
 27 28  2  0
 28  5  1  0
 28 29  1  0
 29 30  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15081

> <plate>
PLATE 010

> <well>
C5

> <supplier_cmpd_name>
Donepezil HCl

> <ctcr_id>
472

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{ACHE}

> <broad_moa>
{"acetylcholinesterase inhibitor"}

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

> <pdid>
PD005540

> <targets>
{}

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

> <pubchem_cids>
{10916711,5741,44263804}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 33  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
    0.3115   -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
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.5589   -6.8900    0.0000 C   0  0
    0.8661   -6.4217    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
   -0.0072    7.5016    0.0000 C   0  0
    1.2895    8.2559    0.0000 C   0  0
    1.2847    9.7558    0.0000 C   0  0
   -0.0167   10.5017    0.0000 C   0  0
   -1.3134    9.7476    0.0000 C   0  0
   -1.3086    8.2476    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    2.2511    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  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
  3 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  2 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15082

> <plate>
PLATE 010

> <well>
C6

> <supplier_cmpd_name>
JNJ-42153605

> <ctcr_id>
12568

> <supplier_cmpd_id>
.

> <smiles>
c12c(c(ccn1c(nn2)CC1CC1)N1CCC(CC1)c1ccccc1)C(F)(F)F

> <pd_targets>
{CYP2C9,GRM2,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family C G protein-coupled receptor","Cytochrome P450 family 2","Small molecule receptor (family C GPCR)","Cytochrome P450 family 2C","Neurotransmitter r
eceptor (family C GPCR)","Cytochrome P450 2C9","Metabotropic glutamate receptor","Cytochrome P450 2C19"}

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

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Phase I - Functionalization of compounds","GPCR downstream signalling","Cytochrome P450 - arranged by substrate type","G 
alpha (i) signalling events",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NJ4215360,JNJ-42153605,JNJ42153605,1254977-87-1,1254977871,"JNJ 42153605",CHEMBL2179319,SCHEMBL748143,GTPL6317,BCP28688,EX-A1446,EXA1446,BDBM50399088,ZINC79017198,CS-6317,CS6317,BS-14841,BS14841,HY-1
8162,HY18162,S6618,A14330,T3451}

> <pdid>
PD050638

> <targets>
{"mGluR2 PAM"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{49765871}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 30  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  1  0  0  0
   -0.2851    2.9666    0.0000 C   0  0
   -1.7758    3.1329    0.0000 O   0  0
   -2.3947    1.7665    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
    1.2218    2.3715    0.0000 C   0  0
    2.5867    1.7495    0.0000 C   0  0
    3.8079    2.6205    0.0000 C   0  0
    5.1749    2.0010    0.0000 N   0  0
    6.3955    2.8742    0.0000 C   0  0
    6.2491    4.3671    0.0000 O   0  0
    7.7624    2.2547    0.0000 C   0  0
    8.9837    3.1257    0.0000 C   0  0
   10.3486    2.5037    0.0000 C   0  0
   10.4924    1.0106    0.0000 C   0  0
   11.8574    0.3886    0.0000 F   0  0
    9.2713    0.1395    0.0000 C   0  0
    7.9063    0.7615    0.0000 N   0  0
    3.6641    4.1136    0.0000 C   0  0
    2.2992    4.7356    0.0000 C   0  0
    1.0780    3.8646    0.0000 C   0  0
   -0.2869    4.4866    0.0000 F   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
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  4 11  1  1
 11 12  2  0
 12 13  1  0
 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
 20 22  1  0
 22 23  2  0
 23 17  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15083

> <plate>
PLATE 010

> <well>
C7

> <supplier_cmpd_name>
LY2886721

> <ctcr_id>
7179

> <supplier_cmpd_id>
.

> <smiles>
NC1=N[C@]2(COCC2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F

> <pd_targets>
{BACE1}

> <pathway_gtopdb>
{Enzyme,Protease,"Aspartic protease","Aspartic protease AA clan","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AA: Aspartic (A) Peptidases","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins","Amyloid fiber formation"}

> <broad_targets>
{BACE1}

> <broad_moa>
{"beta-secretase inhibitor"}

> <synonyms>
{LY2886721,1262036-50-9,1262036509,LY-2886721,UNII-2CQ62IWB67,UNII2CQ62IWB67,"LY 2886721",2CQ62IWB67,CHEMBL2396989,"1262036-50-9 (free base)","1262036509 (free base)",cc-426,cc426,MLS006011070,SCHEMBL
966802,GTPL6475,AOB6327,DTXSID70155117,EX-A029,EXA029,HMS3884J09,BCP02507,BDBM50012647,MFCD22124078,s2156,ZINC,S2156}

> <pdid>
PD012767

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{49837968}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 30  0  0  1  0            999 V2000
    2.5800    0.0305    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 S   0  0
   -1.3164    2.2191    0.0000 O   0  0
    1.3163    2.2193    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 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
   -1.4057   -5.1661    0.0000 N   0  0
   -2.6864   -4.3835    0.0000 C   0  0
   -2.6486   -2.8840    0.0000 O   0  0
   -4.0049   -5.1005    0.0000 C   0  0
   -5.2860   -4.3202    0.0000 N   0  0
   -6.6023   -5.0395    0.0000 C   0  0
   -6.6376   -6.5391    0.0000 C   0  0
   -5.3565   -7.3194    0.0000 C   0  0
   -4.0402   -6.6001    0.0000 C   0  0
   -7.9539   -7.2583    0.0000 F   0  0
    3.8616   -2.2912    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  8 10  1  0
  7 11  1  0
  2 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  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  2  0
 26 21  1  0
 24 27  1  0
 13 28  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15084

> <plate>
PLATE 010

> <well>
C8

> <supplier_cmpd_name>
Verubecestat

> <ctcr_id>
13596

> <supplier_cmpd_id>
.

> <smiles>
C[C@]1(CS(=O)(=O)N(C(=N1)N)C)c1c(ccc(c1)NC(=O)c1ncc(cc1)F)F

> <pd_targets>
{BACE2,BACE1}

> <pathway_gtopdb>
{Enzyme,Protease,"Aspartic protease","Aspartic protease AA clan","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AA: Aspartic (A) Peptidases","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins","Amyloid fiber formation"}

> <broad_targets>
{}

> <broad_moa>
{"beta secretase inhibitor"}

> <synonyms>
{Verubecestat,1286770-55-5,1286770555,"Verubecestat Free Base",MK-8931,MK8931,UNII-J1I0P6WT7T,UNIIJ1I0P6WT7T,"Verubecestat (MK-8931)","Verubecestat (MK8931)",J1I0P6WT7T,"1286770-55-5 (free base)","128
6770555 (free base)",SCH-900931,SCH900931,"Verubecestat (USAN:INN)","example 25 (US8940748)",66F,"Verubecestat; MK-8931","Verubecestat; MK8931",GTPL8699,Veru,T7011}

> <pdid>
PD049379

> <targets>
{BACE1,BACE2,Beta-secretase}

> <classes>
{Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{51352361}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 33  0  0  1  0            999 V2000
    8.2992  -10.5861    0.0000 C   0  0
    7.7933   -9.1740    0.0000 C   0  0
    8.7636   -8.0301    0.0000 C   0  0
    6.3168   -8.9050    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
    3.3624   -8.3640    0.0000 C   0  0
    2.3901   -9.5062    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 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
   -2.4133   -1.7530    0.0000 C   0  0  2  0  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
   -3.8781   -1.4381    0.0000 N   0  0
   -4.3396   -0.0100    0.0000 C   0  0
   -5.8069    0.3054    0.0000 C   0  0
   -6.2681    1.7327    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
 10 11  1  0
 11 12  3  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 16 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 18  1  0
 26 22  2  0
 23 27  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15085

> <plate>
PLATE 010

> <well>
C9

> <supplier_cmpd_name>
Ozanimod

> <ctcr_id>
8194

> <supplier_cmpd_id>
.

> <smiles>
CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[C@H](CCc34)NCCO

> <pd_targets>
{S1PR3,S1PR4,S1PR5,S1PR1,S1PR2}

> <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 (S1P) receptors"}

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

> <broad_targets>
{S1PR1}

> <broad_moa>
{"sphingosine 1-phosphate receptor agonist"}

> <synonyms>
{Ozanimod,1306760-87-1,1306760871,RPC1063,"Ozanimod (RPC1063)",RPC-1063,UNII-Z80293URPV,UNIIZ80293URPV,Z80293URPV,"Ozanimod (USAN:INN)",Zeposia,"RPC 1063","Ozanimod; RPC1063","Ozanimod (USAN/INN)",GTP
L8709,SCHEMBL2195490,CHEMBL3707247,AMY3373,BCP16513,EX-A1316,EXA1316,RPC1063:RPC-106,RPC1063:RPC106,T6923,S7952}

> <pdid>
PD049163

> <targets>
{S1P Receptor,LPL Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{52938427}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 26  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 N   0  0
    3.1875   -2.6385    0.0000 S   0  0
    2.1832   -3.7527    0.0000 O   0  0
    1.7204   -2.3261    0.0000 O   0  0
    4.6553   -2.9518    0.0000 C   0  0
    5.1176   -4.3788    0.0000 C   0  0
    6.5846   -4.6918    0.0000 C   0  0
    7.5892   -3.5780    0.0000 C   0  0
    9.0561   -3.8910    0.0000 C   0  0
    7.1268   -2.1510    0.0000 C   0  0
    5.6599   -1.8379    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 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
    5.8532    1.3040    0.0000 O   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1022    2.6072    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
  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
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17  3  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15086

> <plate>
PLATE 010

> <well>
C10

> <supplier_cmpd_name>
NOD-IN-1

> <ctcr_id>
13405

> <supplier_cmpd_id>
.

> <smiles>
O=C(c1n(S(=O)(=O)c2ccc(C)cc2)c2c(c1)cccc2)OCC

> <pd_targets>
{NOD2,NOD1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","NOD-like receptor family"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","activated TAK1 mediate
s p38 MAPK activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ODIN,NOD-IN-1,NODIN1,132819-92-2,132819922,MDK19922,"ethyl 1-tosyl-1H-indole-2-carboxylate","ethyl 1tosyl1Hindole2carboxylate",CHEMBL4472193,"1-(4-Methylphenyl)sulfonyl-1H-indole-2-carboxylic acid et
hyl ester","1(4Methylphenyl)sulfonyl1Hindole2carboxylic acid ethyl ester",SCHEMBL6894539,"1-(Toluene-4-sulfonyl)-1H-indole-2-carboxylic acid ethyl ester","1(Toluene4sulfonyl)1Hindole2carboxylic acid e
thyl ester",BCP24808,EX-A,EXA,T3587}

> <pdid>
PD065029

> <targets>
{NOD1,NOD2,NOD-like Receptor (NLR)}

> <classes>
{NF-¦ªb,Immunology/Inflammation}

> <pubchem_cids>
{14783456}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15087

> <plate>
PLATE 010

> <well>
C11

> <supplier_cmpd_name>
ACY-738

> <ctcr_id>
11637

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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  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
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8983   -0.7459    0.0000 O   0  0
   -2.6029   -2.9978    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
   -6.4994    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 Cl  0  0
   -9.0975    0.7432    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  1
  7  8  2  0
  7  9  1  0
  4 10  1  1
 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
 17 18  2  0
 18 13  1  0
 16 19  1  0
 15 20  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15088

> <plate>
PLATE 010

> <well>
D2

> <supplier_cmpd_name>
Lu AF21934

> <ctcr_id>
12571

> <supplier_cmpd_id>
.

> <smiles>
C1CC[C@@H]([C@@H](C1)C(=O)N)C(=O)Nc1cc(c(cc1)Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Lu AF21934",1445605-23-1,1445605231,"(1S,2R)-N1-(3,4-dichlorophenyl)cyclohexane-1,2-dicarboxamide","(1S,2R)N1(3,4dichlorophenyl)cyclohexane1,2dicarboxamide",SCHEMBL18037189,EX-A2416,EXA2416,MFCD2257
6450,ZINC95616968,AKOS030629539,AM80972,CS-6483,CS6483,HY-100366,HY100366,(1R,2S)-2-N-(3,2S)2N(3,4-dichlorophenyl)cyclohexane-1,4dichlorophenyl)cyclohexane1,2-dicarboxamide,2dicarboxamide,T3539}

> <pdid>
PD063818

> <targets>
{mGluR4}

> <classes>
{Neuroscience}

> <pubchem_cids>
{66553157}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 15  0  0  0  0            999 V2000
    2.5997   -3.0012    0.0000 C   0  0
    3.8988   -3.7512    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8976   -0.7500    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
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
    3.8982   -2.2498    0.0000 C   0  0
    1.3009   -3.7516    0.0000 O   0  0
  1  2  2  0
  1  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  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
  1 15  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15089

> <plate>
PLATE 010

> <well>
D3

> <supplier_cmpd_name>
(RS)-MCPG

> <ctcr_id>
12573

> <supplier_cmpd_id>
.

> <smiles>
C(=O)(C(N)(c1ccc(cc1)C(=O)O)C)O

> <pd_targets>
{GRM1,GRM2,LMNA,FFP,BLM,TDP1,NFO,TSHR,KMT2A,MEN1,CYP3A4,GRM5,GRM7,GRM3}

> <pathway_gtopdb>
{"Membrane receptor","Other nuclear protein",Enzyme,"Family C G protein-coupled receptor",Transferase,Hydrolase,"Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","M
etabotropic glutamate receptor","Epigenetic regulator","Family A G protein-coupled receptor",Reader,"Cytochrome P450","Peptide receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 3","Glycoho
rmone receptor","Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors",Enzymes,"Cytochrome P450","Glycoprotein hormone receptors","CYP3 family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","DNA Repair","Signaling by GPCR",Mitotic,"DNA Double-Strand Break Repair","GPCR downstream signalling","M Phase","Homology Directed Repair","Nonhomologous End-Joini
ng (NHEJ)","G alpha (q) signalling events","G alpha (i) signalling events","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Anaph
ase","HDR through Homologous Recombination (HRR)","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase o
f homologous DNA pairing and strand exchange",Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Leishma
nia parasite growth and survival","Biosynthesis of DHA-derived SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory
 cytokines production","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RS)MCP,(RS)-MCPG,(RS)MCPG,146669-29-6,146669296,alpha-Mcpg,alphaMcpg,"4-(1-amino-1-carboxyethyl)benzoic acid","4(1amino1carboxyethyl)benzoic acid",alpha-Methyl-4-carboxyphenylglycine,alphaMethyl4carb
oxyphenylglycine,(+/-)-alpha-Methyl-4-carboxyphenylglycine,(+/)alphaMethyl4carboxyphenylglycine,"(R,S)-MCPG","(R,S)MCPG","Benzeneacetic acid, alpha-amino-4-carboxy-alpha-methyl-","Benzeneacetic acid, 
alphaamino4carboxyalphamethyl",CHEMBL299683,(+/-)-alp,(+/)alp,T3479}

> <pdid>
PD015055

> <targets>
{mGluR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{1222}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
    5.6590   -1.8298    0.0000 C   0  0
    7.1272   -2.1368    0.0000 C   0  0
    7.5955   -3.5619    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    4.6589   -2.9478    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
   -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
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 N   0  0
    9.0637   -3.8689    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
 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
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  2  0
 20  8  1  0
 20 21  1  0
  3 22  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15090

> <plate>
PLATE 010

> <well>
D4

> <supplier_cmpd_name>
NS 638

> <ctcr_id>
12351

> <supplier_cmpd_id>
.

> <smiles>
c1cc(ccc1Cn1c2c(cc(cc2)C(F)(F)F)nc1N)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{150493-34-8,150493348,NS-638,NS638,2-Amino-1-(4-chlorobenzyl)-5-trifluoromethylbenzimidazole,2Amino1(4chlorobenzyl)5trifluoromethylbenzimidazole,1-((4-chlorophenyl)methyl)-5-(trifluoromethyl)benzimid
azol-2-amine,1((4chlorophenyl)methyl)5(trifluoromethyl)benzimidazol2amine,1-(4-Chlorobenzyl)-5-(trifluoromethyl)-1H-benzo(d)imidazol-2-amine,1(4Chlorobenzyl)5(trifluoromethyl)1Hbenzo(d)imidazol2amine,
1H-Benzimidazol-2-amine,1HBenzimidazol2amine,1-(,1(,T3543,"NS 638"}

> <pdid>
PD063855

> <targets>
{"K+-stimulated intracellular Ca2+-elevation"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{127722}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 53 55  0  0  1  0            999 V2000
    3.8873   -9.7626    0.0000 C   0  0
    3.8877   -8.2626    0.0000 C   0  0
    2.5887   -7.5126    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    5.1959   -3.0115    0.0000 C   0  0
    6.4933   -3.7660    0.0000 C   0  0
    7.7959   -3.0206    0.0000 C   0  0
    9.0933   -3.7751    0.0000 N   0  0
   10.3959   -3.0296    0.0000 C   0  0
   11.6925   -3.7837    0.0000 O   0  0
   10.4011   -1.5296    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
   -3.8990    0.7455    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 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
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6967    3.7417    0.0000 N   0  3
  -11.6946    5.2417    0.0000 O   0  0
  -12.9970    2.9939    0.0000 O   0  5
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5273    0.0000 N   0  0
   11.5821  -17.3914    0.0000 C   0  0
   13.0075  -16.9243    0.0000 O   0  0
   11.1136  -18.8163    0.0000 C   0  0
    9.6136  -18.8111    0.0000 C   0  0
    9.1550  -17.3830    0.0000 C   0  0
    7.7329  -16.9060    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
  5  7  1  0
  8  7  1  6
  8  9  1  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
  8 16  1  0
 16 17  2  0
 16 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
 22 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  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  2  0
 36 38  1  0
  4 39  1  1
 39 40  1  0
 40 41  2  0
 40 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  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  3
 51 52  1  0
 52 47  1  0
 52 53  2  0
M  CHG  2  36   1  38  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15091

> <plate>
PLATE 010

> <well>
D5

> <supplier_cmpd_name>
MC-Val-Cit-PABC-PNP

> <ctcr_id>
13684

> <supplier_cmpd_id>
.

> <smiles>
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)Nc1ccc(cc1)COC(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)CCCCCN1C(=O)C=CC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CVALCITPABCPN,Mc-Val-Cit-PABC-PNP,McValCitPABCPNP,159857-81-5,159857815,MC-VC-PAB-PNP,MCVCPABPNP,MC-Val-Cit-PAB-PNP,MCValCitPABPNP,"MC-Val-Cit-PAB-PNP  (ADC peptide linker)","MCValCitPABPNP  (ADC pep
tide linker)","159857-81-5 (MC-Val-Cit-PAB-PNP)","159857815 (MCValCitPABPNP)",MFCD22200431,SCHEMBL3205376,EX-A694,EXA694,C35H43N7O11,3805AH,s6832,AKOS032947320,ZINC165342406,CS-,CS,T3503,MC-Val-Cit-PA
BC-PNP}

> <pdid>
PD012253

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{57587849}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 30  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
   -0.3115    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
    1.2255    6.6258    0.0000 C   0  0
    0.7623    8.0525    0.0000 C   0  0
    1.7662    9.1671    0.0000 C   0  0
    3.2334    8.8550    0.0000 C   0  0
    3.6967    7.4283    0.0000 C   0  0
    2.6928    6.3138    0.0000 C   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
   -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
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0145   -4.6748    0.0000 O   0  0
   -4.2107   -6.1619    0.0000 C   0  0
   -2.8569   -6.8080    0.0000 C   0  0
   -1.8241   -5.7201    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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16  4  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  2  1  0
 21 17  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15092

> <plate>
PLATE 010

> <well>
D6

> <supplier_cmpd_name>
SCH58261

> <ctcr_id>
8200

> <supplier_cmpd_id>
.

> <smiles>
Nc1nc2n(CCc3ccccc3)ncc2c4nc(nn14)c5occc5

> <pd_targets>
{RAB9A,IMPA1,HSD17B10,KDM4E,ALDH1A1,ADORA1,ADORA2A,NPC1,ADORA2B,ALOX15,HPGD,TP53,ADORA3,SMN1,MAPK1,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor",Transporter,"Transcription factor",Hydrolase,Oxidoreductase,Eraser,"Family A G protein-coupled receptor",Reader,Kinase,"Cytochrome P450","Lysine deme
thylase","Small molecule receptor (family A GPCR)","Methyl-lysine/arginine binding protein","Protein Kinase","Cytochrome P450 family 3","Jumonji domain-containing","Nucleotide-like receptor (family A 
GPCR)","Tudor domain","CMGC protein kinase group","Cytochrome P450 family 3A","Adenosine receptor","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Inositol phosphate turnover","Chromatin modifying enzymes","G protein-coupled receptors","SLC superfamily of solute carriers","Eicosanoid turnover","Kinases (EC 2.7.x.
x)","Cytochrome P450","Inositol monophosphatase","1.14.11.- Histone demethylases","Adenosine receptors","SLC65 NPC-type cholesterol transporters",Lipoxygenases,"Prostaglandin synthases","CMGC: Contain
ing CDK",MAPK,GSK3,"CLK families","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Transport of small molecules","Cell Cycle","Metabolism of RNA","Immune System","Signaling by Rho GTPases","Inositol phosphate metabolism","Metabolism of amin
o acids and derivatives","Biological oxidations","Signaling by GPCR","Infectious disease","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of lipids","Cell Cycle Checkpoints","Meta
bolism of non-coding RNA","Innate Immune System","Rho GTPase cycle","Synthesis of IP2",IP,"and Ins in the cytosol","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","GP
CR ligand binding","Leishmania infection","Plasma lipoprotein clearance","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","snRNP Assembly","Toll-like Receptor 
Cascades","RHOBTB GTPase Cycle","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","LDL clearance","Biosynthesis of DPA-derived SPMs","Biosynthesis of
 DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Toll Like Receptor 5 (TLR5) Cascade","RHOBTB3 ATPase cycle","Nucleotide-like (purinergic) receptors","Anti-inflammatory response favourin
g Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Biosynthesis of
 maresins","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","MAP kinase activation","
Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{"Sch 58261",160098-96-4,160098964,Sch-58261,Sch58261,UNII-4309023MAH,UNII4309023MAH,CHEMBL17127,MFCD00933778,4309023MAH,"(3H)SCH 58261",GTPL403,GTPL431,SCHEMBL537287,ZINC6170,CHEBI:93424,AOB5053,DTXS
ID80166799,HMS3263L20,HMS3268F20,HMS3413A10,HMS3677A10,HMS3748I07,HMS3886N0,T6979,S8104,SCH58261}

> <pdid>
PD016768

> <targets>
{"Adenosine Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{176408}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 16  0  0  0  0            999 V2000
    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 C   0  0
   -3.8982    0.7496    0.0000 C   0  0
   -5.1980    1.4984    0.0000 C   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8988    3.7512    0.0000 O   0  0
   -1.3010    3.7516    0.0000 O   0  0
   -3.8982    2.2498    0.0000 N   0  0
    3.8976   -0.7553    0.0000 O   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  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
  1 16  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15093

> <plate>
PLATE 010

> <well>
D7

> <supplier_cmpd_name>
E4CPG

> <ctcr_id>
12577

> <supplier_cmpd_id>
.

> <smiles>
C(=O)(c1ccc(cc1)C(CC)(C(=O)O)N)O

> <pd_targets>
{FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{E4CPG,170846-89-6,170846896,"4-(1-amino-1-carboxypropyl)benzoic acid","4(1amino1carboxypropyl)benzoic acid",CHEMBL1319138,SCHEMBL13073529,(RS)-?-Ethyl-4-carboxyphenylglycine,(RS)?Ethyl4carboxyphenylg
lycine,AKOS024456332,CS-5703,CS5703,NCGC00024938-02,NCGC0002493802,HY-100372,HY100372,SR-01000597460,SR01000597460,J-010656,J010656,SR-01000597460-1,SR010005974601,T3477}

> <pdid>
PD052596

> <targets>
{mGluR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{3937355}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 15 17  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
   -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
   -6.2433   -1.8893    0.0000 C   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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15094

> <plate>
PLATE 010

> <well>
D8

> <supplier_cmpd_name>
SQ 22536

> <ctcr_id>
12014

> <supplier_cmpd_id>
.

> <smiles>
Nc1ncnc2n(cnc12)C1CCCO1

> <pd_targets>
{ADORA2A,ADORA2B,PI4K2A,PI4K2B,PI4KA,PI4KB,BLM,ALDH1A1,ADORA1,KMT2A,MEN1,APEX1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor",Transferase,Oxidoreductase,Protease,Reader,"Small molecule receptor (family A GPCR)","Cysteine protease",Bromod
omain,"Nucleotide-like receptor (family A GPCR)","Cysteine protease CA clan","Adenosine receptor","Cysteine protease C1A family"}

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

> <pathway_reactome>
{"DNA Repair",Metabolism,"Signal Transduction","DNA Double-Strand Break Repair","Biological oxidations","Signaling by GPCR","Base Excision Repair","Homology Directed Repair","Phase I - Functionalizati
on of compounds","GPCR ligand binding","Resolution of Abasic Sites (AP sites)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Ethanol oxidation","Class A/1 (Rhodopsin-l
ike receptors)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","PCNA-Dependent Lon
g Patch Base Excision Repair","Homologous DNA Pairing and Strand Exchange","Adenosine P1 receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ADCY1}

> <broad_moa>
{"adenylyl cyclase inhibitor"}

> <synonyms>
{17318-31-9,17318319,9-(tetrahydrofuran-2-yl)-9h-purin-6-amine,9(tetrahydrofuran2yl)9hpurin6amine,SQ22536,"SQ 22536",9-(Tetrahydro-2-furanyl)-9H-purin-6-amine,9(Tetrahydro2furanyl)9Hpurin6amine,"Sq 22
,536",9-(Tetrahydrofuryl)adenine,9(Tetrahydrofuryl)adenine,SQ-22536,"9H-Purin-6-amine, 9-(tetrahydro-2-furanyl)-","9HPurin6amine, 9(tetrahydro2furanyl)",9-THF-Ade,9THFAde,6-Amino-9-(tetrahydro-2-fu,6A
mino9(tetrahydro2fu,T2172}

> <pdid>
PD002596

> <targets>
{"adenylate cyclase"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{5270}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 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
   -0.0031    3.0008    0.0000 N   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 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
    2.5949   -0.1019    0.0000 C   0  0
    1.7551   -2.1663    0.0000 C   0  0
    0.7450   -3.2752    0.0000 O   0  0
    3.2212   -2.4872    0.0000 N   0  0
    3.6773   -3.9170    0.0000 C   0  0
    5.1422   -4.2399    0.0000 C   0  0
    5.5951   -5.6698    0.0000 C   0  0
    4.5831   -6.7771    0.0000 C   0  0
    3.1183   -6.4543    0.0000 C   0  0
    2.6653   -5.0243    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  3  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  1  1  0
  2 13  1  0
 13  1  1  0
  1 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
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15095

> <plate>
PLATE 010

> <well>
D9

> <supplier_cmpd_name>
PHCCC

> <ctcr_id>
12579

> <supplier_cmpd_id>
.

> <smiles>
C12(C(/C(=N/O)/c3ccccc3O1)C2)C(=O)Nc1ccccc1

> <pd_targets>
{GRM4,GRM5,GRM6,ALDH1A1,GRM1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family C G protein-coupled receptor",Oxidoreductase,"Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"
}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Biological oxidations","GPCR downstream signalling","Phase I - Functionalization of compounds","G alpha (i) signalling events","G alpha (q) signa
lling events","Ethanol oxidation"}

> <broad_targets>
{GRM1,GRM4}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{PHCCC,177610-87-6,177610876,179068-02-1,179068021,CHEMBL164770,SCHEMBL12648373,CHEBI:91731,HMS3412A03,HMS3676A03,EX-A2019,EXA2019,MFCD00947860,AKOS024456338,CS-5719,CS5719,NCGC00024947-02,NCGC0002494
702,AS-53727,AS53727,HY-100409,HY100409,SR-01000597465,SR01000597465,SR-01000597465-1,SR010005974651,BRD-A48257147-001-01-9,BRDA48257147001019,T3464}

> <pdid>
PD021870

> <targets>
{mGluR1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{5866327}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 17  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
   -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
   -6.4983    0.7413    0.0000 C   0  0
   -6.5006    2.2411    0.0000 C   0  0
   -5.2029    2.9932    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  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15096

> <plate>
PLATE 010

> <well>
D10

> <supplier_cmpd_name>
CPI-1189

> <ctcr_id>
11975

> <supplier_cmpd_id>
.

> <smiles>
CC(=O)Nc1ccc(cc1)C(=O)NC(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{TNF}

> <broad_moa>
{"tumor necrosis factor release inhibitor"}

> <synonyms>
{PI118,CPI-1189,CPI1189,183619-38-7,183619387,4-Acetamido-N-tert-butylbenzamide,4AcetamidoNtertbutylbenzamide,REN-1189,REN1189,"Cpi 1189",4-acetamido-n-(tert-butyl)benzamide,4acetamidon(tertbutyl)benz
amide,UNII-9JX1L8VH4Z,UNII9JX1L8VH4Z,CP1-1189,CP11189,9JX1L8VH4Z,N-tert-butyl-4-acetamidobenzamide,Ntertbutyl4acetamidobenzamide,Oprea1_675160,Oprea1675160,Oprea1-675160,"Oprea1 675160",REN-1654,REN16
54,"LU 02-584","LU 02584",4-(Acetylamino)-N-(1,4(Acetylamino)N(1,1-dimeth,1dimeth,T3561}

> <pdid>
PD058142

> <targets>
{TNF-¦Á}

> <classes>
{Apoptosis}

> <pubchem_cids>
{151118}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 29  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
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
   23.0529    0.0861    0.0000 O   0  0
   21.7526   -0.6617    0.0000 C   0  0
   21.7505   -2.1625    0.0000 C   0  0
   22.4962   -3.3728    0.0000 C   0  0
   20.9962   -3.3675    0.0000 C   0  0
   20.4544    0.0914    0.0000 C   0  0
   20.4544    1.5914    0.0000 C   0  0
   19.1553    2.3414    0.0000 C   0  0
   17.8563    1.5914    0.0000 C   0  0
   16.5550    2.3391    0.0000 O   0  0
   15.2563    1.5869    0.0000 C   0  0
   13.9550    2.3346    0.0000 C   0  0
   12.6563    1.5823    0.0000 C   0  0
   11.3550    2.3301    0.0000 C   0  0
   10.0037    1.7090    0.0000 C   0  0
    9.0000    2.8237    0.0000 N   0  0
    9.7499    4.1228    0.0000 C   0  0
   11.2172    3.8109    0.0000 N   0  0
   17.8563    0.0914    0.0000 C   0  0
   19.1553   -0.6586    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  2  0
  6  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 10 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  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 17 27  1  0
 27 28  2  0
 28 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15097

> <plate>
PLATE 010

> <well>
D11

> <supplier_cmpd_name>
Ciproxifan

> <ctcr_id>
474

> <supplier_cmpd_id>
.

> <smiles>
OC(=O)C=CC(=O)O.O=C(C1CC1)c2ccc(OCCCc3c[nH]cn3)cc2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FUB 359 maleate",HMS3651J13,BCP04664,AKOS026750305,AKOS030228320,FT-0697872,FT0697872,S2813,Ciproxifan}

> <pdid>

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{53399088}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 48 53  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
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -3.8994    3.7477    0.0000 C   0  0
   -5.1981    2.9954    0.0000 C   0  0
   -6.4994    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0975    3.7432    0.0000 C   0  0
   -9.0976    5.2432    0.0000 C   0  0
  -10.3958    5.9962    0.0000 N   0  0
  -10.3937    7.4970    0.0000 C   0  0
   -9.0934    8.2448    0.0000 O   0  0
  -11.6919    8.2501    0.0000 C   0  0
  -12.9911    7.5001    0.0000 C   0  0
  -14.2901    8.2501    0.0000 C   0  0
  -15.5883    7.4970    0.0000 O   0  0
  -15.5862    5.9970    0.0000 C   0  0
  -14.2901    9.7501    0.0000 C   0  0
  -15.5883   10.5032    0.0000 O   0  0
  -15.5862   12.0032    0.0000 C   0  0
  -12.9911   10.5001    0.0000 C   0  0
  -11.6920    9.7501    0.0000 C   0  0
  -10.3939   10.5032    0.0000 N   0  0
  -10.3961   12.0041    0.0000 C   0  0
  -11.6964   12.7518    0.0000 O   0  0
   -9.0979   12.7572    0.0000 C   0  0
   -9.0979   14.2572    0.0000 C   0  0
   -7.7989   15.0073    0.0000 N   0  0
   -6.4998   14.2574    0.0000 C   0  0
   -5.2008   15.0075    0.0000 C   0  0
   -3.9017   14.2576    0.0000 C   0  0
   -3.9016   12.7576    0.0000 C   0  0
   -5.2006   12.0075    0.0000 C   0  0
   -6.4997   12.7574    0.0000 C   0  0
   -7.7987   12.0073    0.0000 C   0  0
   -7.7986    5.9932    0.0000 C   0  0
   -6.4995    5.2432    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
   -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  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  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 18  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  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 39  1  0
 39 34  1  0
 39 40  2  0
 40 31  1  0
 14 41  1  0
 41 42  2  0
 42 11  1  0
  8 43  1  0
 43 44  1  0
 44  5  2  0
 44 45  1  0
 45 46  2  0
 46  3  1  0
 46 47  1  0
 47 48  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15098

> <plate>
PLATE 010

> <well>
E2

> <supplier_cmpd_name>
Tariquidar

> <ctcr_id>
4022

> <supplier_cmpd_id>
.

> <smiles>
COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c5cnc6ccccc6c5)cc3)Cc2cc1OC

> <pd_targets>
{ABCB1,CYP2C8,CYP2C9,CYP2D6,ABCG2,CYP1A2,ABCB1B}

> <pathway_gtopdb>
{Transporter,Enzyme,"Primary active transporter","Cytochrome P450","ATP-binding cassette","Cytochrome P450 family 2","Cytochrome P450 family 1","ABCB subfamily","Cytochrome P450 family 2C","Cytochrome
 P450 family 2D","ABCG subfamily","Cytochrome P450 family 1A","Cytochrome P450 2C8","Cytochrome P450 2C9","Cytochrome P450 2D6","Cytochrome P450 1A1"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","Cytochrome P450","ABCB subfamily","CYP2 family: drug metabolising subset","ABCG subfamily","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Abacavir transport and metabolism","Biological oxidations","Abacavir transmembrane transport","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xen
obiotics,"CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{ABCB1}

> <broad_moa>
{"P glycoprotein inhibitor"}

> <synonyms>
{Tariquidar,206873-63-4,206873634,XR9576,"XR 9576",UNII-J58862DTVD,UNIIJ58862DTVD,XR-9576,CHEMBL348475,J58862DTVD,"206873-63-4 (free base)","206873634 (free base)","Tariquidar (USAN/INN)","Tariquidar 
(USAN:INN:BAN)",C38H38N4O6,R1H,"Tariquidar (XR9576)",MLS006011218,SCHEMBL104163,SCHEMBL2154517,T6287,S8028}

> <pdid>
PD010260

> <targets>
{P-gp,P-glycoprotein}

> <classes>
{Transmembrane Transporters,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{148201}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 19  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   -3.0039    0.0000 N   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
    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
    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 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  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  3  1  0
  2  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 11  1  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15099

> <plate>
PLATE 010

> <well>
E3

> <supplier_cmpd_name>
Farampator

> <ctcr_id>
12581

> <supplier_cmpd_id>
.

> <smiles>
O=C(N1CCCCC1)c1cc2nonc2cc1

> <pd_targets>
{GRIA3,GRIA4,GRIA1,GRIA2}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","AMPA receptor"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"ionotropic glutamate receptor agonist"}

> <synonyms>
{Farampator,211735-76-1,211735761,CX691,Org-24448,Org24448,"Org 24448",CX-691;Org24448,CX691;Org24448,"CX 691",CX-691,1-(Benzofurazan-5-ylcarbonyl)piperidine,1(Benzofurazan5ylcarbonyl)piperidine,UNII-
7X6P5N8K2L,UNII7X6P5N8K2L,7X6P5N8K2L,"1-(2,1,3-Benzoxadiazol-5-ylcarbonyl)piperidine","1(2,1,3Benzoxadiazol5ylcarbonyl)piperidine",2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)meth,3benzoxadiazol5yl(piperi
din1yl)meth,T3957}

> <pdid>
PD057687

> <targets>
{AMPA,iGluR}

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

> <pubchem_cids>
{4118151}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  1  0            999 V2000
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   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
   -2.5981    1.5000    0.0000 F   0  0
    4.2537    0.5858    0.0000 S   0  0
    5.6776    1.0576    0.0000 O   0  0
    5.3744   -0.4112    0.0000 O   0  0
    3.1329    1.5839    0.0000 C   0  0
    1.7089    1.1126    0.0000 C   0  0
    0.5887    2.1101    0.0000 C   0  0
    0.8925    3.5791    0.0000 C   0  0
    2.3165    4.0504    0.0000 C   0  0
    3.4367    3.0528    0.0000 C   0  0
   -0.2277    4.5766    0.0000 C   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  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
  9 12  1  0
  1 13  1  0
 13 14  2  0
 13 15  2  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15100

> <plate>
PLATE 010

> <well>
E4

> <supplier_cmpd_name>
Ro 67-7476

> <ctcr_id>
12583

> <supplier_cmpd_id>
.

> <smiles>
N1([C@@H](CCC1)c1ccc(cc1)F)S(=O)(=O)c1ccc(cc1)C

> <pd_targets>
{GRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{GRM1}

> <broad_moa>
{"glutamate receptor positive allosteric modulator"}

> <synonyms>
{"O 67747","Ro 67-7476","Ro 677476",298690-60-5,298690605,"Pyrrolidine, 2-(4-fluorophenyl)-1-((4-methylphenyl)sulfonyl)-, (2S)-","Pyrrolidine, 2(4fluorophenyl)1((4methylphenyl)sulfonyl), (2S)",Ro-67-7
476,Ro677476,(S)-2-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine,(S)2(4fluorophenyl)1(toluene4sulfonyl)pyrrolidine,(2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine,(2S)2(4fluorophe
nyl)1(4methylphenyl)sulfonylpyrrolidine,SCHEMBL3731910,T3478}

> <pdid>
PD038682

> <targets>
{mGluR1,mGluR}

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

> <pubchem_cids>
{32681978}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 24  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 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
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 S   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
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   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
  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
  8 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  1  0
 17 12  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15101

> <plate>
PLATE 010

> <well>
E5

> <supplier_cmpd_name>
IMR-1

> <ctcr_id>
11683

> <supplier_cmpd_id>
.

> <smiles>
C(=O)(COc1c(cc(cc1)/C=C/1\SC(=S)NC1=O)OC)OCC

> <pd_targets>
{NOTCH1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Notch receptors"}

> <pathway_reactome>
{Disease,"Diseases of metabolism","Diseases of glycosylation","Diseases associated with O-glycosylation of proteins","Defective LFNG causes SCDO3"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MR,310456-65-6,310456656,SCHEMBL18102845,HMS3886L08,s8280,STK751326,ZINC12413404,AKOS000613190,CCG-268066,CCG268066,MCULE-5880004299,MCULE5880004299,AB00084071-01,AB0008407101,AB00084071-02,AB0008407
102,T6861,IMR-1}

> <pdid>
PD071577

> <targets>
{Notch}

> <classes>
{Neuroscience,Proteases/Proteasome,"Stem Cells"}

> <pubchem_cids>
{1246061}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
    6.4983   -0.7414    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 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 S   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
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  2  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 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
 19 20  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15102

> <plate>
PLATE 010

> <well>
E6

> <supplier_cmpd_name>
IMR-1A

> <ctcr_id>
11684

> <supplier_cmpd_id>
.

> <smiles>
O=C(O)COc1ccc(/C=C/2\SC(=S)NC2=O)cc1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MR1,IMR-1A,IMR1A,331862-41-0,331862410,SCHEMBL12892139,ZINC1194784,STK177599,STL559471,AKOS000288029,BIM-0027091.P001,BIM0027091.P001,T3540}

> <pdid>
PD065058

> <targets>
{Notch}

> <classes>
{Neuroscience,Proteases/Proteasome,"Stem Cells"}

> <pubchem_cids>
{1354723}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 25  0  0  0  0            999 V2000
    7.7802    3.0211    0.0000 C   0  0
    7.7876    1.5211    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
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    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
   -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
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   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  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 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 10  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15103

> <plate>
PLATE 010

> <well>
E7

> <supplier_cmpd_name>
BQCA

> <ctcr_id>
12024

> <supplier_cmpd_id>
.

> <smiles>
COC1=CC=C(C=C1)CN2C=C(C(=O)C3=CC=CC=C32)C(=O)O

> <pd_targets>
{CHRM1}

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

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BQCA,338747-41-4,338747414,"1-(4-methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid","1(4methoxybenzyl)4oxo1,4dihydroquinoline3carboxylic acid","1-(4-methoxybenzyl)-4-oxo-1,4-dihydro-3-quino
linecarboxylic acid","1(4methoxybenzyl)4oxo1,4dihydro3quinolinecarboxylic acid","1-((4-methoxyphenyl)methyl)-4-oxoquinoline-3-carboxylic acid","1((4methoxyphenyl)methyl)4oxoquinoline3carboxylic acid",
CHEMBL608112,Oprea1_185678,Oprea1185678,Oprea1-185678,"Oprea1 185678",MLS000755,T3993}

> <pdid>
PD018468

> <targets>
{"M1 mAChR"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{1476756}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 27  0  0  1  0            999 V2000
   11.6192    2.6969    0.0000 C   0  0
   10.6004    1.5959    0.0000 C   0  0
   11.0451    0.1633    0.0000 C   0  0
    9.1366    1.9269    0.0000 C   0  0  2  0  0  0
    8.6920    3.3595    0.0000 O   0  0
    8.1173    0.8252    0.0000 C   0  0
    8.5619   -0.6073    0.0000 O   0  0
    6.6534    1.1562    0.0000 N   0  0
    5.6342    0.0546    0.0000 C   0  0  1  0  0  0
    6.0788   -1.3780    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0  2  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   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
   -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
    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  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
 15 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 14  1  0
 26 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15104

> <plate>
PLATE 010

> <well>
E8

> <supplier_cmpd_name>
Semagacestat

> <ctcr_id>
7153

> <supplier_cmpd_id>
.

> <smiles>
CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc12

> <pd_targets>
{APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Other ion channel","Aspartic protease","Miscellaneous ion channel","Aspartic protease AD clan","Presenilin ER Ca2+ leak channel family","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{PSEN1}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{Semagacestat,425386-60-3,425386603,LY450139,"Semagacestat (LY450139)",LY-450139,"LY 450139",UNII-3YN0602W4W,UNII3YN0602W4W,866488-53-1,866488531,3YN0602W4W,"Semagacestat (USAN:INN)",PubChem20549,"Sem
agacestat (USAN/INN)","Semagacestat; LY450139",cc-411,cc411,MLS00601018,T6125,S1594,semagacestat}

> <pdid>
PD003375

> <targets>
{Gamma-secretase,Amyloid-²,Notch,³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{9843750}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 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
  6  9  1  0
  9 10  2  3
 10 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  9  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15105

> <plate>
PLATE 010

> <well>
E9

> <supplier_cmpd_name>
Acacetin

> <ctcr_id>
2484

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{HIF1A,CYP1A1,XDH,MAPT,KMT2A,MEN1,CYP2C9,CDK8,MAOA,MAOB,CYP1B1,RORC,CYP1A2,CYP2C19,TP53,CYP3A4,ALDH1A1,MAPK10,MAPK1,CDK9,IP6K2,EGFR,LMNA,RAB9A,SMN1,CYP2D6,TDP1,NPC1,MAPK14,KCNA5,KCND3,KCNE1,KCNQ1,KCNH
2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Other nuclear protein",Transporter,"Ion channel","Cytochrome P450",Oxidoreductase,Reader,Kinase,"Nuclear receptor",Tran
sferase,Hydrolase,"Voltage-gated ion channel","Cytochrome P450 family 1",Bromodomain,"Cytochrome P450 family 2","Protein Kinase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Meth
yl-lysine/arginine binding protein","Potassium channels","Cytochrome P450 family 1A","Cytochrome P450 family 2C","CMGC protein kinase group","Cytochrome P450 family 1B","Nuclear hormone receptor subfa
mily 1 group F","Cytochrome P450 family 3A","TK protein kinase group","Tudor domain","Cytochrome P450 family 2D","Voltage-gated potassium channel","Cytochrome P450 1A1","Cytochrome P450 2C9","CMGC pro
tein kinase CDK family","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Tyrosine protein k
inase EGFR family","Cytochrome P450 2D6","CMGC protein kinase CDK8 subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase ERK1","CMGC protein kinase CDK9 subfamily","CMGC protein kinase p
38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","1.-.-.- Oxidoreductases","Kinases (EC 2.7.x.x)","Catecholamine turnover","Nuclear hormone receptors","Catalytic receptors","SLC superf
amily of solute carriers","Voltage-gated ion channels","CYP1 family","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","CYP3 f
amily","Receptor kinases","SLC65 NPC-type cholesterol transporters","Potassium channels","Cyclin-dependent kinase (CDK) family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase",
"Voltage-gated potassium channels","CDK8 subfamily","JNK subfamily","ERK subfamily","CDK9 subfamily","Receptor tyrosine kinases (RTKs)","p38 subfamily","Type I RTKs: ErbB (epidermal growth factor) rec
eptor family"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Neuronal System",Disease,"Gene expression (Transcription)","Cell Cycle","Immune System","Signal Transduction","Metabolism of RNA","DNA Repair","Tr
ansport of small molecules","Muscle contraction","Cellular responses to stress","Biological oxidations","Metabolism of nucleotides","Transmission across Chemical Synapses","Diseases of signal transduc
tion by growth factor receptors and second messengers","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Metabolism of lipids","Innate Immune System","Infectious disease","Cytokine Signaling
 in Immune system","Signaling by GPCR",Mitotic,"Signaling by Rho GTPases","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Plasma lipoprotein assembly",remodeling,"and clearance","Pota
ssium Channels","Cardiac conduction","Cellular response to hypoxia","Phase I - Functionalization of compounds","Nucleobase catabolism","Neurotransmitter receptors and postsynaptic signal transmission"
,"Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","HIV Infection"
,"Interferon Signaling","GPCR downstream signalling","M Phase","Rho GTPase cycle","snRNP Assembly","Nonhomologous End-Joining (NHEJ)","Plasma lipoprotein clearance","Voltage gated Potassium channels",
"Phase 1 - inactivation of fast Na+ channels","Phase 3 - rapid repolarisation","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type"
,"Purine catabolism","Activation of NMDA receptors and postsynaptic events","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Amine Oxidase reactions","Transcriptional regulation by RUNX3","p53-
Dependent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","HIV Life Cycle","Interferon alpha/beta signaling","G alpha (q) signa
lling events","Mitotic Metaphase and Anaphase","RHOBTB GTPase Cycle","LDL clearance",Xenobiotics,"Post NMDA receptor activation events","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Bioge
nic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Biosynthesis of m
aresins","MyD88 cascade initiated on plasma membrane","Late Phase of HIV Life Cycle","Gastrin-CREB signalling pathway via PKC and MAPK","Mitotic Anaphase","RHOBTB3 ATPase cycle","Activation of AMPK do
wnstream of NMDARs","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Stabilization of p53","Biosynthesis of maresin-like SPMs","MAP kinase activation","Transcript
ion of the HIV genome","EGFR Transactivation by Gastrin","Nuclear Envelope (NE) Reassembly","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","HI
V Transcription Elongation","Initiation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcri
pt","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{acacetin,480-44-4,480444,Linarigenin,"5,7-Dihydroxy-4'-methoxyflavone","5,7Dihydroxy4'methoxyflavone",4'-Methoxyapigenin,4'Methoxyapigenin,Buddleoflavonol,Acacetine,Linarisenin,"5,7-Dihydroxy-2-(4-me
thoxyphenyl)-4H-chromen-4-one","5,7Dihydroxy2(4methoxyphenyl)4Hchromen4one","Apigenin 4'-methyl ether","Apigenin 4'methyl ether",Akatsetin,"5,7-Dioxy-4'-methoxyflavone","5,7Dioxy4'methoxyflavone",Apis
,T3981,200499,Acacetin,ACACETIN}

> <pdid>
PD037100

> <targets>
{}

> <classes>
{antioxidant,"spasmolytic agent",antiinflammatory}

> <pubchem_cids>
{5280442}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 14  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 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   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
    2.6375    0.8603    0.0000 C   0  0
    2.9474    2.3287    0.0000 C   0  0
    4.3730    2.7952    0.0000 O   0  0
    1.8309    3.3305    0.0000 O   0  0
    3.7540   -0.1415    0.0000 N   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
  7  9  1  0
  3 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15106

> <plate>
PLATE 010

> <well>
E10

> <supplier_cmpd_name>
3-MATIDA

> <ctcr_id>
12587

> <supplier_cmpd_id>
.

> <smiles>
Cc1c(sc(c1)C(=O)O)C(C(=O)O)N

> <pd_targets>
{ALOX15,GRM1,KDM4E,MAPT}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Other cytosolic protein",Oxidoreductase,"Family C G protein-coupled receptor",Eraser,"Small molecule receptor (family C GPCR)","Lysine demethylase",
"Neurotransmitter receptor (family C GPCR)","Jumonji domain-containing","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes",Lipoxygenases,"Metabotropic glutamate receptors","1.14.11.- Histone demethylases"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System","Metabolism of lipids","Signaling by GPCR","Transmission across Chemical Synapses","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR
 downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of DPA-derived SPMs","G alpha (q) signalling events","Activation of NMDA receptors and postsynap
tic events","Biosynthesis of DPAn-3 SPMs","Post NMDA receptor activation events","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{GRM1}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{MATID,3-MATIDA,3MATIDA,518357-51-2,518357512,"5-(amino(carboxy)methyl)-4-methylthiophene-2-carboxylic acid","5(amino(carboxy)methyl)4methylthiophene2carboxylic acid","alpha-amino-5-carboxy-3-methyl-2
-thiopheneacetic acid","alphaamino5carboxy3methyl2thiopheneacetic acid","5-(Amino(carboxy)methyl)-4-methylthiophene-2-carboxylic acid","5(Amino(carboxy)methyl)4methylthiophene2carboxylic acid",SCHEMBL
658044,GTPL3396,CHEMBL1322301,CHEBI:,T3486}

> <pdid>
PD021737

> <targets>
{mGluR1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{10398360}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15107

> <plate>
PLATE 010

> <well>
E11

> <supplier_cmpd_name>
Pentostatin

> <ctcr_id>
6972

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15108

> <plate>
PLATE 010

> <well>
F2

> <supplier_cmpd_name>
Palmidrol

> <ctcr_id>
11810

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 10  8  0  0  0  0            999 V2000
    6.8954   -1.7782    0.0000 Cl  0  0
    4.3954   -1.7782    0.0000 Cl  0  0
    1.8949   -4.8318    0.0000 N   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 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 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  2  0
  9 10  1  0
 10  6  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15109

> <plate>
PLATE 010

> <well>
F3

> <supplier_cmpd_name>
Histamine 2HCl

> <ctcr_id>
1227

> <supplier_cmpd_id>
.

> <smiles>
Cl.Cl.NCCc1[nH]cnc1

> <pd_targets>
{HRH2,HRH4,HRH3,HRH1,TSHR,FFP,HTR7,TAAR1,LMNA,CA1,CA7,CA5A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor",Transferase,Lyase,"Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Monoamine rece
ptor","Glycohormone receptor","Histamine receptor","Serotonin receptor","Trace amine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Carbonic anhydrases","Histamine receptors","Glycoprotein hormone receptors","5-Hydroxytryptamine receptors","Trace amine receptor"}

> <pathway_reactome>
{Disease,"Signal Transduction","Cell Cycle","Immune System",Metabolism,"Infectious disease","Signaling by GPCR",Mitotic,"Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","
Leishmania infection","GPCR ligand binding","M Phase","Signaling by Interleukins","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Int
erleukin-12 family signaling","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Mitotic Anaphase","Interleukin-12 signaling","ADORA2B mediated anti
-inflammatory cytokines production","Histamine receptors","Nuclear Envelope (NE) Reassembly","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Initiation of Nuclear
 Envelope (NE) Reformation"}

> <broad_targets>
{HRH1,HRH2,HRH3,HRH4}

> <broad_moa>
{"histamine receptor agonist"}

> <synonyms>
{"histamine dihcl",Bichlorhydrated'Histamine,"Histamine dihydrochloride",56-92-8,56928,"Histamine 2HCl","2-(1H-Imidazol-4-yl)ethanamine dihydrochloride","2(1HImidazol4yl)ethanamine dihydrochloride","1
H-Imidazole-4-ethanamine dihydrochloride","1HImidazole4ethanamine dihydrochloride","1H-Imidazole-4-ethanamine, dihydrochloride","1HImidazole4ethanamine, dihydrochloride",per,T6534,T0965,S4118,1500331,
Histamine,"HISTAMINE DIHYDROCHLORIDE"}

> <pdid>
PD012019

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling","H receptor agonist","induces edema in mammalian tissues; gastric secretion stimulant"}

> <pubchem_cids>
{57504843,11309913,5818,57501470}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 17  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
   -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 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 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  2  0
  5  6  1  0
  6  7  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
  6 16  2  0
 16  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15110

> <plate>
PLATE 010

> <well>
F4

> <supplier_cmpd_name>
VU 0364770

> <ctcr_id>
5355

> <supplier_cmpd_id>
.

> <smiles>
Clc1cccc(NC(=O)c2ccccn2)c1

> <pd_targets>
{GRM4,GRM3,GRM5,GRM8,GRM6}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","G alpha (q) signalling events"}

> <broad_targets>
{GRM4}

> <broad_moa>
{"glutamate receptor positive allosteric modulator"}

> <synonyms>
{61350-00-3,61350003,"VU 0364770",VU0364770,N-(3-chlorophenyl)picolinamide,N(3chlorophenyl)picolinamide,N-(3-chlorophenyl)-2-pyridinecarboxamide,N(3chlorophenyl)2pyridinecarboxamide,N-(3-chlorophenyl)
pyridine-2-carboxamide,N(3chlorophenyl)pyridine2carboxamide,C12H9ClN2O,CHEMBL556667,"2-Pyridinecarboxamide, N-(3-chlorophenyl)-","2Pyridinecarboxamide, N(3chlorophenyl)",VU-0364770,cid_836002,cid83600
2,cid-836002,"cid 836002",GTPL6234,SC,T6727,S2862}

> <pdid>
PD010257

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{836002}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15111

> <plate>
PLATE 010

> <well>
F5

> <supplier_cmpd_name>
WAY-100635 maleate salt

> <ctcr_id>
8199

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 10  9  0  0  1  0            999 V2000
    2.5968    2.9990    0.0000 C   0  0
    3.8969    2.2508    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  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
    5.2000    0.0000    0.0000 C   0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.4992    0.7496    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  8 10  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15112

> <plate>
PLATE 010

> <well>
F6

> <supplier_cmpd_name>
NMDA

> <ctcr_id>
2964

> <supplier_cmpd_id>
.

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

> <pd_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,HSD17B10,TSHR,CYP1A2,ALDH1A1,FFP,KDM4E,CHRM1,HPN}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Epigenetic regulator","Ligand-gated ion channel",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Transferase,Eraser,Protease,"Ionotrop
ic glutamate receptor","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Lysine demethylase","Small molecule receptor (family A GPCR)","Serine protease","NMDA receptor","Glycohormone rece
ptor","Cytochrome P450 family 1A","Jumonji domain-containing","Monoamine receptor","Serine protease PA clan","Cytochrome P450 1A1","Acetylcholine receptor","Serine protease S1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Ligand-gated ion channels","Glycoprotein hormone receptors","CYP1 family","1.14.11.- Hi
stone demethylases","Acetylcholine receptors (muscarinic)","Ionotropic glutamate receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Neuronal System","Metabolism of amino acids and derivatives","Infectious disease","Biological oxidations","Signaling by GPCR","Signaling by Receptor Tyrosine
 Kinases","Transmission across Chemical Synapses","Branched-chain amino acid catabolism","Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","Signaling by MET","Neu
rotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Class A/1 (Rhodopsin-like re
ceptors)","MET Receptor Activation","Activation of NMDA receptors and postsynaptic events","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding recept
ors","Post NMDA receptor activation events","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine recep
tors","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D}

> <broad_moa>
{"glutamate receptor agonist"}

> <synonyms>
{"NmethylDaspartic acid",NMDA,6384-92-5,6384925,N-Methylaspartate,NMethylaspartate,N-Methyl-D-aspartate,NMethylDaspartate,"D-Aspartic acid, N-methyl-","DAspartic acid, Nmethyl","Methyl aspartic acid",
"n-methyl-d-aspartic acid (nmda)","nmethyldaspartic acid (nmda)","(R)-2-(Methylamino)succinic acid","(R)2(Methylamino)succinic acid","NMDA (N-Methyl-D-aspartic acid)","NMDA (NMethylDaspartic acid)",UN
II-1903B9Q6,UNII1903B9Q6,T6608,S7072,1503636,"N-METHYL-D-ASPARTIC ACID (NMDA)"}

> <pdid>
PD000968

> <targets>
{GluR,Endogenous Metabolite,iGluR}

> <classes>
{NMDA agonist,Neuronal Signaling,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{22880}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 36 40  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
   -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  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
   -5.1961   -3.0000    0.0000 C   0  0  1  0  0  0
   -5.1961   -1.5000    0.0000 C   0  0  1  0  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
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -9.0932   -5.2501    0.0000 C   0  0  1  0  0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0579   -2.2505    0.0000 C   0  0
  -10.3743   -4.5304    0.0000 C   0  0
  -10.3915   -6.0031    0.0000 O   0  0
  -11.6932   -5.2562    0.0000 C   0  0
  -12.9907   -6.0089    0.0000 O   0  0
  -11.6968   -3.7562    0.0000 C   0  0
   -5.1961   -4.5000    0.0000 C   0  0
   -5.1962   -0.5000    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  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -4.7631   -0.2500    0.0000 C   0  0
   -2.5988   -0.0004    0.0000 C   0  0
   -2.5994   -1.0004    0.0000 O   0  0
   -3.4647    0.4998    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  1  0
  9 10  2  3
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 12  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
 21 23  1  0
 20 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  6
 13 29  1  6
 30  9  1  1
 30  5  1  0
 30 31  1  0
 31  2  1  0
 31 32  1  6
  8 33  1  1
  5 34  1  6
 34 35  2  0
 34 36  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15113

> <plate>
PLATE 010

> <well>
F7

> <supplier_cmpd_name>
Acetylursolic acid

> <ctcr_id>
12023

> <supplier_cmpd_id>
.

> <smiles>
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]3[C@@]4(CC[C@@H](C3(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O

> <pd_targets>
{POLB,RECQL,RORC,SKA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Nuclear receptor",Kinase,"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>
{"DNA Repair","Gene expression (Transcription)","Base Excision Repair","RNA Polymerase II Transcription","Resolution of Abasic Sites (AP sites)","Generic Transcription Pathway","Resolution of AP sites
 via the multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX3","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Acetylursolic acid","Ursolic acid acetate",7372-30-7,7372307,CHEMBL410525,"3-Acetylursolic Acid","3Acetylursolic Acid","Urs-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-","Urs12en28oic acid, 3(acetylo
xy), (3beta)","O-acetylursolic acid","Oacetylursolic acid","Uosolic acid acetate","3-o-acetylursolic acid","3oacetylursolic acid",3Beta-O-Acetylursolic,3BetaOAcetylursolic,T3819}

> <pdid>
PD065202

> <targets>
{AChE}

> <classes>
{Neuroscience}

> <pubchem_cids>
{6475119}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 17 17  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    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 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
    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
   -2.5981    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
  3  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 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 12 17  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15114

> <plate>
PLATE 010

> <well>
F8

> <supplier_cmpd_name>
Lvguidingan

> <ctcr_id>
13380

> <supplier_cmpd_id>
.

> <smiles>
CCC(C)NC(=O)/C=C/c1cc(c(cc1)Cl)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lvguidingan,82351-05-1,82351051,"Anticonvulsant 7903","(E)-N-butan-2-yl-3-(3,4-dichlorophenyl)prop-2-enamide","(E)Nbutan2yl3(3,4dichlorophenyl)prop2enamide","3,4-Dichlorophenyl propenylisobutylamide"
,"3,4Dichlorophenyl propenylisobutylamide","3,4-Dichlorophenylpropenoyl isobutylamide","3,4Dichlorophenylpropenoyl isobutylamide",MFCD03397815,STK438079,AKOS002937257,AKOS016196928,ST50,T3563}

> <pdid>
PD065048

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5736735}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 32  0  0  0  0            999 V2000
   10.2937   -1.6696    0.0000 Cl  0  0
    7.7795   -7.5156    0.0000 C   0  0
    7.7840   -6.0157    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.1863   -6.0093    0.0000 C   0  0
    5.1835   -7.5093    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
    0.7042    2.8783    0.0000 C   0  0
   -0.0458    4.1773    0.0000 C   0  0
   -1.5458    4.1773    0.0000 N   0  0
   -2.2958    2.8783    0.0000 C   0  0
   -1.5458    1.5792    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 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
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  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  2  3
 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
 17 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  1  0
 28 30  2  0
 30 15  1  0
 30 24  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15115

> <plate>
PLATE 010

> <well>
F9

> <supplier_cmpd_name>
ADL5859 HCl

> <ctcr_id>
5739

> <supplier_cmpd_id>
.

> <smiles>
Cl.CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24

> <pd_targets>
{OPRD1,MRGPRX2,OPRK1,OPRM1,KCNH2}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Potassium channels","Short peptide receptor (family A GPCR)","V
oltage-gated potassium channel","Opioid receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Opioid receptors","Orphan and other 7TM receptors","Potassium channels","Class A Orphans","Voltage-gated potassium
 channels"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Muscle contraction","Signaling by GPCR","RNA Polymerase II Transcription","Cardiac conduction","GPCR ligand binding","Generic Transcription Pa
thway","GPCR downstream signalling","Phase 3 - rapid repolarisation","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Peptide ligand-bindin
g receptors","MECP2 regulates neuronal receptors and channels","Opioid Signalling","G-protein activation"}

> <broad_targets>
{OPRD1}

> <broad_moa>
{"opioid receptor agonist"}

> <synonyms>
{850173-95-4,850173954,"ADL5859 HCl",ADL-5859,ADL5859,"ADL5859 Hydrochloride","850173-95-4 (ADL 5859 HCl)","850173954 (ADL 5859 HCl)","ADL 5859",C24H29ClN2O3,"ADL-5859 Hydrochloride","Adl-5859 HCl","A
dl5859 HCl",cc-30,cc30,MLS006010290,DTXSID20677374,EX-A433,EXA433,QCR-190,QCR190,AOB87750,BCP01728,ADL-5859/ADL5859,ADL5859/ADL5859,ABP0,T6175,S1139}

> <pdid>
PD050133

> <targets>
{Opioid Receptor}

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

> <pubchem_cids>
{46931003}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 30  0  0  0  0            999 V2000
    6.4458   -1.8433    0.0000 C   0  0
    7.4106   -2.9853    0.0000 C   0  0
    8.8868   -2.7191    0.0000 N   0  0
    9.3943   -1.3075    0.0000 C   0  0
    8.4256   -0.1623    0.0000 C   0  0
    6.9494   -0.4285    0.0000 C   0  0
    6.9027   -4.3967    0.0000 F   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 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -6.3735   -0.6373    0.0000 C   0  0
   -6.2395    0.8567    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
  2  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15116

> <plate>
PLATE 010

> <well>
F10

> <supplier_cmpd_name>
CFMTI

> <ctcr_id>
12592

> <supplier_cmpd_id>
.

> <smiles>
c1(c(nccc1)F)n1nnc(c1C)c1ccc2c(c1)CN(C2=O)C1CC1

> <pd_targets>
{GRM1,GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CFMTI,864864-17-5,864864175,CHEMBL578995,GTPL6341,SCHEMBL1499981,BCP18264,BDBM50301824,ZINC13983188,AKOS028114902,CS-5757,CS5757,HY-100402,HY100402,C-365,C365,L023899,Q27075881,T3482}

> <pdid>
PD050672

> <targets>
{mGluR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11175501}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 35  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 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
   -3.8978   -2.2504    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
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -6.5068    5.2419    0.0000 O   0  0
   -7.7993    2.9876    0.0000 N   0  0
   -9.1017    3.7333    0.0000 S   0  0
   -7.8053    4.4878    0.0000 O   0  0
   -9.1067    5.2333    0.0000 O   0  0
  -10.3992    2.9790    0.0000 C   0  0
  -11.7017    3.7246    0.0000 C   0  0
  -12.9996    2.9726    0.0000 C   0  0
  -14.2999    3.7205    0.0000 C   0  0
  -14.3023    5.2205    0.0000 C   0  0
  -13.0045    5.9726    0.0000 C   0  0
  -11.7042    5.2247    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  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  3  0
  9 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  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 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
  7 33  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15117

> <plate>
PLATE 010

> <well>
F11

> <supplier_cmpd_name>
AZD1283

> <ctcr_id>
13028

> <supplier_cmpd_id>
.

> <smiles>
CCOC(=O)c1c(nc(c(c1)C#N)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccccc1)C

> <pd_targets>
{P2RY12,CYP2C9,CYP3A4}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3","Nucleotide-like rec
eptor (family A GPCR)","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Purine receptor","Cytochrome P450 2C9","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","P2Y receptors","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Biological oxidations","Metabolism of lipids","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized prore
solving mediators (SPMs)","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Nucleotide-like (purinergic) receptors",Xenobiotics,
"Biosynthesis of maresins","P2Y receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{P2RY12}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{AZD1283,919351-41-0,919351410,AZD-1283,CHEMBL2419490,"AZD 1283",4ntj,GTPL7360,SCHEMBL3216200,BCP10803,EX-A1805,EXA1805,BDBM50439277,MFCD26395344,ZINC96283078,AKOS030211015,CS-3256,CS3256,NCGC00390624
-01,NCGC0039062401,HY-15799,HY15799,QC-11694,QC11694,"AZD1283, >=98 (HPLC)",Q27074703,AZJ,T3536}

> <pdid>
PD049776

> <targets>
{P2Y12,P2Y Receptor}

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

> <pubchem_cids>
{23649325}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 13  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
    3.8969    2.2508    0.0000 C   0  0
    2.5961    2.9994    0.0000 C   0  0
    2.5930    4.4994    0.0000 C   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
   10.3992    0.0004    0.0000 O   0  0
    9.0999    2.2500    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
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15118

> <plate>
PLATE 010

> <well>
G2

> <supplier_cmpd_name>
Valrocemide

> <ctcr_id>
13428

> <supplier_cmpd_id>
.

> <smiles>
CCCC(CCC)C(=O)NCC(=O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Valrocemide,92262-58-3,92262583,N-(2-amino-2-oxoethyl)-2-propylpentanamide,N(2amino2oxoethyl)2propylpentanamide,N-Valproylglycinamide,NValproylglycinamide,"TV 1901",TV-1901,TV1901,UNII-1C7GO6OW7L,UNI
I1C7GO6OW7L,N-(carbamoylmethyl)-2-propylpentanamide,N(carbamoylmethyl)2propylpentanamide,1C7GO6OW7L,"Pentanamide, N-(2-amino-2-oxoethyl)-2-propyl-","Pentanamide, N(2amino2oxoethyl)2propyl",MFCD0087096
3,n-,n,T3562}

> <pdid>
PD061951

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6918293}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15119

> <plate>
PLATE 010

> <well>
G3

> <supplier_cmpd_name>
TB5

> <ctcr_id>
11813

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 18 19  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
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -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
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
   -5.2526    1.3618    0.0000 S   0  0
   -6.2524    0.2436    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  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  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15120

> <plate>
PLATE 010

> <well>
G4

> <supplier_cmpd_name>
Suprofen

> <ctcr_id>
171

> <supplier_cmpd_id>
.

> <smiles>
CC(C(O)=O)c1ccc(cc1)C(=O)c2sccc2

> <pd_targets>
{CYP2C9,AMPC,PTGS2,RXFP1,KDM4E,ALDH1A1,PTGS1,IMPA1,HPGD,LMNA,LEF}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Other nuclear protein","Cytochrome P450",Hydrolase,Oxidoreductase,"Family A G protein-coupled receptor",Eraser,Protease,"Cytochrome P450 family 2","
Peptide receptor (family A GPCR)","Lysine demethylase","Metallo protease","Cytochrome P450 family 2C","Relaxin-like peptide receptor (family A GPCR)","Jumonji domain-containing","Metallo protease MAE 
clan","Cytochrome P450 2C9","Relaxin receptor","Metallo protease M34 family"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Inositol phosphate turnover","CYP2 family: drug metabolising subset",Cyclooxygen
ase,"Relaxin family peptide receptors","1.14.11.- Histone demethylases","Inositol monophosphatase","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,Disease,"Cell Cycle","Biological oxidations","Metabolism of lipids","Infectious disease","Inositol phosphate metabolism",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of
 specialized proresolving mediators (SPMs)","Leishmania infection","Fatty acid metabolism","Synthesis of IP2",IP,"and Ins in the cytosol","M Phase","Uptake and actions of bacterial toxins","Cytochrome
 P450 - arranged by substrate type","Biosynthesis of DPA-derived SPMs","Leishmania parasite growth and survival","Ethanol oxidation","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","M
itotic Metaphase and Anaphase","Uptake and function of anthrax toxins",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of Pros
taglandins (PG) and Thromboxanes (TX)","Biosynthesis of D-series resolvins","Mitotic Anaphase","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reass
embly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{suprofen,40828-46-4,40828464,Profenal,Sutoprofen,Maldocil,Suprol,Masterfen,"p-2-Thenoylhydratropic acid","p2Thenoylhydratropic acid",Suprofenum,Suprofene,Suprocil,"Suprofene (INN-French)","Suprofene 
(INNFrench)","Suprofenum (INN-Latin)","Suprofenum (INNLatin)",4-(2-Thenoyl)hydratropsaeure,4(2Thenoyl)hydratropsaeure,Topalgic,2-(4-(thiophene-2-carbonyl)phen,2(4(thiophene2carbonyl)phen,T6687,S1761,1
501161,Prestw-816,Suprofen,Suprofen,SUPROFEN}

> <pdid>
PD009675

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{5359}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 31  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 O   0  0
    2.5993    0.0004    0.0000 O   0  0
   15.0867   -2.1655    0.0000 O   0  0
   15.0841   -0.6655    0.0000 C   0  0
   16.3820    0.0864    0.0000 O   0  0
   13.7828    0.0822    0.0000 C   0  0
   13.7828    1.5823    0.0000 C   0  0
   12.4837    2.3322    0.0000 C   0  0
   11.1847    1.5822    0.0000 C   0  0
    9.8856    2.3322    0.0000 C   0  0
    9.5742    3.7987    0.0000 N   0  0
    8.0824    3.9555    0.0000 C   0  0
    7.2018    5.1685    0.0000 C   0  0
    5.7101    5.0117    0.0000 C   0  0
    5.1000    3.6414    0.0000 C   0  0
    5.9817    2.4279    0.0000 C   0  0
    7.4723    2.5852    0.0000 C   0  0
    8.5866    1.5822    0.0000 N   0  0
    8.5866    0.0822    0.0000 C   0  0
    7.2876   -0.6678    0.0000 O   0  0
    9.8857   -0.6678    0.0000 C   0  0
    9.8857   -2.1678    0.0000 C   0  0
   11.1847   -2.9178    0.0000 C   0  0
   12.4837   -2.1678    0.0000 C   0  0
   12.4837   -0.6678    0.0000 C   0  0
   11.1847    0.0822    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  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 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 12  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  8  1  0
 27 28  2  0
 28 11  1  0
 28 23  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15121

> <plate>
PLATE 010

> <well>
G5

> <supplier_cmpd_name>
STO-609

> <ctcr_id>
5342

> <supplier_cmpd_id>
.

> <smiles>
CC(O)=O.OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25

> <pd_targets>
{CAMKK2,KMT2A,MEN1,CASP7,RORC,LEF,CYP2D6,DYRK2,MKNK1,PIM3,CAMKK1,CYP2C19,CYP2C9,CYP1A2,MYLK,MAPT,PIM2,CASP1,CSNK2A1,CSNK2A2,CSNK2B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein",Kinase,Reader,Protease,"Nuclear receptor","Cytochrome P450","Protein Kinase",Bromodomain,"Cysteine protease","Nuclear ho
rmone receptor subfamily 1","Metallo protease","Cytochrome P450 family 2","Cytochrome P450 family 1","Other protein kinase group","Cysteine protease CD clan","Nuclear hormone receptor subfamily 1 grou
p F","Metallo protease MAE clan","Cytochrome P450 family 2D","CMGC protein kinase group","CAMK protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Other protein kinase CAMKK
 family","Cysteine protease C14 family","Nuclear hormone receptor subfamily 1 group F member 3","Metallo protease M34 family","Cytochrome P450 2D6","CMGC protein kinase DYRK family","CAMK protein kina
se MAPKAPK family","CAMK protein kinase PIM family","Cytochrome P450 2C19","Cytochrome P450 2C9","Cytochrome P450 1A1","CAMK protein kinase MLCK family","Other protein kinase CK2 family","Other protei
n kinase Meta subfamily","CMGC protein kinase Dyrk2 subfamily","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Peptidases and proteinases","Nuclear hormone receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Receptor kinases","CD: Cysteine (C) Peptidases","1F. Retinoi
c acid-related orphans","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","CYP1 family","Other protein kinase
s","C14: Caspase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","MAPK-Activated Protein Kinase (MAPKAPK) family","PIM family","Myosin Light Chain Kinase (MLCK) family"
,"CAMKK family","Dyrk2 subfamily","MKN subfamily","Meta subfamily"}

> <pathway_reactome>
{"Neuronal System","Programmed Cell Death","Gene expression (Transcription)",Disease,Metabolism,"Signal Transduction","Transmission across Chemical Synapses",Apoptosis,"RNA Polymerase II Transcription
","Infectious disease","Biological oxidations","Signaling by Receptor Tyrosine Kinases","Signaling by Rho GTPases","Neurotransmitter receptors and postsynaptic signal transmission","Intrinsic Pathway 
for Apoptosis","Generic Transcription Pathway","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","Signaling by FGFR","RHO GTPase Effectors","Activation of NMDA recept
ors and postsynaptic events","Apoptotic factor-mediated response","Transcriptional regulation by RUNX3","Uptake and function of anthrax toxins","Cytochrome P450 - arranged by substrate type","Transcri
ptional Regulation by TP53","Signaling by FGFR4","RHO GTPases activate PAKs","Post NMDA receptor activation events","Cytochrome c-mediated apoptotic response","RUNX3 Regulates Immune Response and Cell
 Migration",Xenobiotics,"Regulation of TP53 Activity","Negative regulation of FGFR4 signaling","TP53 Regulates Transcription of Cell Death Genes","Activation of AMPK downstream of NMDARs","Activation 
of caspases through apoptosome-mediated cleavage","CYP2E1 reactions","Regulation of TP53 Activity through Phosphorylation","Spry regulation of FGF signaling","Activation of RAC1 downstream of NMDARs",
"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","TP53 Regulates Transcription of Caspase Activators and Caspases"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TO609 ACETAT","STO-609 acetate","STO609 acetate",1173022-21-3,1173022213,"7-oxo-7H-benzimidazo(2,1-a)benz(de)isoquinoline-3-carboxylic acid acetate","7oxo7Hbenzimidazo(2,1a)benz(de)isoquinoline3carb
oxylic acid acetate",CHEMBL265470,"1173022-21-3 (acetate)","1173022213 (acetate)",MFCD06411456,"STO-609-acetic acid","STO609acetic acid","STO-609 (acetate)","STO609 (acetate)",SCHEMBL12479577,AOB6,T35
46,T3650,"EMD 570250",STO-609,570250}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16760660}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 12 11  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
   12.9992    0.0004    0.0000 O   0  0
   11.6999    2.2500    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  2  0
 10 12  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15122

> <plate>
PLATE 010

> <well>
G6

> <supplier_cmpd_name>
Decanoic Acid

> <ctcr_id>
12585

> <supplier_cmpd_id>
.

> <smiles>
CCCCCCCCCC(=O)O

> <pd_targets>
{FFAR4,FFAR1,LEF,PPARA,PPARD,PPARG,GPR84,TLR2,TSHR,ALDH1A1,SLC22A6,SLC22A8,FABP5,FABP2,FABP4,ACHE,FABP3,OR51E2,SLC22A20,ALOX15,KMT2A,MEN1,HSD17B10,FFAR3,FFAR2,RORC,AKR1B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor",Protease,"Family A G protein-coupled receptor","Nuclear receptor","Toll-like and Il-1 receptors","Cysteine protease","Small molecule receptor (family
 A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","Lipid-like ligand receptor (family A GPCR)","Metallo protease MAE clan","Nuclear hormone receptor subfa
mily 1 group C","Cysteine protease C1A family","Free fatty acid receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 gr
oup C member 2","Nuclear hormone receptor subfamily 1 group C member 3",Transporter,Oxidoreductase,"Electrochemical transporter","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers"
,"Glycohormone receptor","SLC22 family of organic cation and anion transporters","Auxiliary transport protein","Unclassified protein","Fatty acid binding protein family",Hydrolase,"Epigenetic regulato
r",Reader,Bromodomain,"Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Catalytic receptors","Free fatty acid receptors","1C. Peroxisome proliferator-activated receptors","Orphan and other 7TM receptors
","Pattern recognition receptors","Class A Orphans","Toll-like receptor family",Transporters,"SLC superfamily of solute carriers","Glycoprotein hormone receptors","SLC22 family of organic cation and a
nion transporters","Organic anion transporters (OATs)","Other protein targets",Enzymes,"Fatty acid-binding proteins","Acetylcholine turnover","Orphan or poorly characterized SLC22 family members","Eic
osanoid turnover",Lipoxygenases,"1F. Retinoic acid-related orphans","1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by GPCR","Integration of energy metabolism","Infectious disease","Metabolism of lipids","The citr
ic acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Innate Immune System","GPCR ligand binding","Regulation of insulin secretion","Uptake and actions of bacteria
l toxins","Metabolism of steroids","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Pathway","Leishmania infection","Toll-like Receptor Cascades","Class A/1 (Rhodopsin-like rec
eptors)","Free fatty acids regulate insulin secretion","Uptake and function of anthrax toxins","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Pyruvate metabolism","Transcriptional Regulati
on by MECP2","Leishmania parasite growth and survival","Toll Like Receptor 2 (TLR2) Cascade","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Activation of 
gene expression by SREBF (SREBP)","Regulation of pyruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Anti-inflammatory response favouring Leishmania parasite infection","Tol
l Like Receptor TLR6:TLR2 Cascade","ADORA2B mediated anti-inflammatory cytokines production","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Transport of small molecules","Biological oxidatio
ns","SLC-mediated transmembrane transport","Phase I - Functionalization of compounds","Transport of bile salts and organic acids","metal ions and amine compounds","Ethanol oxidation","Organic cation/a
nion/zwitterion transport","Organic anion transport","Triglyceride metabolism","Phospholipid metabolism","GPCR downstream signalling","Triglyceride catabolism","Glycerophospholipid biosynthesis","G al
pha (s) signalling events","Synthesis of PC","Olfactory Signaling Pathway","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino
 acid catabolism","Biosynthesis of DPA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Transcriptional regulation by RUNX3","RUNX3 Regulates Immu
ne Response and Cell Migration","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{"ECANOIC ACI","Decanoic acid","CAPRIC ACID",334-48-5,334485,"n-Decanoic acid","nDecanoic acid","n-Capric acid","nCapric acid","Decoic acid","Decylic acid","Caprinic acid","n-Decylic acid","nDecylic a
cid","Caprynic acid","n-Decoic acid","nDecoic acid","1-Nonanecarboxylic acid","1Nonanecarboxylic acid","Neo-fat 10","Neofat 10","Hexacid 1095","tert-DECANOIC ACI","tertDECANOIC ACI"}

> <pdid>
PD156167

> <targets>
{AMPA}

> <classes>
{Neuroscience}

> <pubchem_cids>
{2969}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 23  0  0  0  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
    5.1894   -6.0109    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 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
   -2.5981    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
   -5.1961   -1.5000    0.0000 O   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
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  2  0
 22 12  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15123

> <plate>
PLATE 010

> <well>
G7

> <supplier_cmpd_name>
Auraptene

> <ctcr_id>
2458

> <supplier_cmpd_id>
.

> <smiles>
CC(C)=CCC/C(C)=C/COc1ccc2C=CC(=O)Oc2c1

> <pd_targets>
{ALDH1A1,ATM,MAOB,ALOX15,KDM4E,HPGD,TDP1,RORC,MAOA,NDUFB9,MAPT,CYP3A4,GLA,MTNR1A,HSD17B10,MT-ND1,MT-ND2,MT-ND3,MT-ND4,MT-ND4L,MT-ND5,MT-ND6,NDUFA1,NDUFA10,NDUFA11,NDUFA12,NDUFA13,NDUFA2,NDUFA3,NDUFA4,
NDUFA4L2,NDUFA5,NDUFA6,NDUFA7,NDUFA8,NDUFA9,NDUFAB1,NDUFAF1,NDUFAF2,NDUFAF3,NDUFAF4,NDUFB1,NDUFB10,NDUFB11,NDUFB2,NDUFB3,NDUFB4,NDUFB5,NDUFB6,NDUFB7,NDUFB8,NDUFC1,NDUFC2,NDUFS1,NDUFS2,NDUFS3,NDUFS4,ND
UFS5,NDUFS6,NDUFS7,NDUFS8,NDUFV1,NDUFV2,NDUFV3,SHC}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor",Oxidoreductase,Kinase,Eraser,Hydrolase,"Nuclear receptor","Cytochrome P450","Family A G protein-coup
led receptor","Protein Kinase","Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Atypical protein kinase group","Jumonji
 domain-containing","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Monoamine-derivative receptor (family A GPCR)","Atypical protein kinase PIKK family","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","Melatonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catecholamine turnover","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors",Atypi
cal,Lipoxygenases,"1.14.11.- Histone demethylases","Prostaglandin synthases","1F. Retinoic acid-related orphans","CYP3 family","Melatonin receptors","Phosphatidyl inositol 3' kinase-related kinases (P
IKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","DNA Repair","Gene expression (Transcription)","Neuronal System","Signal Transduction","Biological oxidations","Cell Cycle Checkpoints","Metabolism of lipids","DNA Double-Stra
nd Break Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Transmission across Chemical Synapses","Signaling by GPCR","Metabolism of amino aci
ds and derivatives","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","Biosynthesis of specialized proresolving mediators (SPMs)","Nonhomologous End-Joining (NHEJ)","Generic Tra
nscription Pathway","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","Neurotransmitter receptors and postsynaptic signal transmis
sion","Sphingolipid metabolism","GPCR downstream signalling","Branched-chain amino acid catabolism","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Amine Oxidase reactions","Biosynthes
is of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Glycosphingolipid metabolism","G alpha (i) sign
alling events","p53-Dependent G1 DNA Damage Response","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","RUN
X3 Regulates Immune Response and Cell Migration","Complex I biogenesis","Post NMDA receptor activation events","Biosynthesis of maresins","Stabilization of p53","Biosynthesis of DPAn-3-derived protect
ins and resolvins","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Auraptene,Aurapten,495-02-3,495023,7-Geranyloxycoumarin,7Geranyloxycoumarin,UNII-F79I1ZEL2E,UNIIF79I1ZEL2E,F79I1ZEL2E,"2H-1-Benzopyran-2-one, 7-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-","2H1Benzopyr
an2one, 7((3,7dimethyl2,6octadienyl)oxy), (E)","(E)-7-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-2H-chromen-2-one","(E)7((3,7Dimethylocta2,6dien1yl)oxy)2Hchromen2one",7-(((2E)-3,7(((2E)3,7-dimethylocta-2,7
dimethylocta2,6-dien-1,6dien1,T4115,1505176,AURAPTENE}

> <pdid>
PD000578

> <targets>
{}

> <classes>
{"apoptosis inducer",antineoplastic}

> <pubchem_cids>
{1550607}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 21  0  0  0  0            999 V2000
    1.8954   -4.8324    0.0000 C   0  0
    1.2833   -6.2019    0.0000 O   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 N   0  0
   -1.2135    0.3943    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6306   -2.2444    0.0000 C   0  0
   -3.1225   -2.0886    0.0000 C   0  0
   -1.0201   -3.6145    0.0000 C   0  0
   -2.5117   -3.4583    0.0000 C   0  0
    2.6375    0.8603    0.0000 O   0  0
    2.9474    2.3287    0.0000 C   0  0
    4.3738    2.7955    0.0000 P   0  0
    4.6835    4.2632    0.0000 O   0  0
    5.4903    1.7938    0.0000 O   0  0
    5.7996    3.2613    0.0000 O   0  0
   -0.4763   -3.7706    0.0000 N   0  0
    3.3874   -4.6783    0.0000 O   0  0
  1  2  2  0
  1  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  1  0
  9  5  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
  3 20  1  0
  1 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15124

> <plate>
PLATE 010

> <well>
G8

> <supplier_cmpd_name>
ATPO

> <ctcr_id>
12582

> <supplier_cmpd_id>
.

> <smiles>
C(=O)(C(Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)N)O

> <pd_targets>
{GRIK1,GRIA1,GRIA2,GRIA3,GRIA4,BLM}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","Kainate receptor",Enzyme,Protease,"Cysteine protease","AMPA receptor","Cysteine protease CA clan","Cysteine protease C1A fami
ly"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Ionotropic glutamate receptors"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of kainate receptors upon glutamate binding","Ionotropic activi
ty of kainate receptors","Activation of Ca-permeable Kainate Receptor","DNA Repair","Metabolism of proteins","DNA Double-Strand Break Repair","Post-translational protein modification","Homology Direct
ed Repair","Asparagine N-linked glycosylation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Glutamate binding","activation of AMPA receptors and synaptic plasticity",
"Activation of NMDA receptors and postsynaptic events","Transport to the Golgi and subsequent modification","HDR through Homologous Recombination (HRR)","Trafficking of AMPA receptors","Post NMDA rece
ptor activation events","ER to Golgi Anterograde Transport","Homologous DNA Pairing and Strand Exchange","Trafficking of GluR2-containing AMPA receptors","Long-term potentiation","Cargo concentration 
in the ER","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ATPO,252930-37-3,252930373,"ATPO (S enantiomer)","2-amino-3-(5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl)propanoic acid","2amino3(5tertbutyl3(phosphonomethoxy)1,2oxazol4yl)propanoic acid",(S)-A
TPO,(S)ATPO,"ATPO, solid",Lopac0_000092,Lopac0000092,Lopac0-000092,"Lopac0 000092",CHEMBL265301,GTPL4141,SCHEMBL4318475,DTXSID70404915,HMS3260C06,HMS3261F20,Tox21_500092,Tox21500092,Tox21-500092,"Tox2
1 500092",Tox21_500,Tox21500,Tox21-500,"Tox21 500",T3473}

> <pdid>
PD008025

> <targets>
{AMPA}

> <classes>
{Neuroscience}

> <pubchem_cids>
{4615193}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 28  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
    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
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
    2.6016   -2.9971    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -0.7536    5.2860    0.0000 N   0  0
    0.7463    5.2884    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    2.6367    3.3928    0.0000 C   0  0
    1.6265    6.5039    0.0000 C   0  0
    1.1199    7.9105    0.0000 C   0  0
    2.0885    9.0558    0.0000 N   0  0
    3.5647    8.7895    0.0000 C   0  0
    4.0722    7.3780    0.0000 C   0  0
    3.1036    6.2327    0.0000 C   0  0
   -0.3564    8.1763    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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
 10 12  1  0
  9 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 18 19  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
 21 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15125

> <plate>
PLATE 010

> <well>
G9

> <supplier_cmpd_name>
FTIDC

> <ctcr_id>
12593

> <supplier_cmpd_id>
.

> <smiles>
C1CC(=CCN1C(=O)N(C(C)C)C)c1nnn(c1C)c1c(nccc1)F

> <pd_targets>
{GRM1,GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FTIDC,873551-53-2,873551532,CHEMBL502882,SCHEMBL658737,GTPL6363,BCP18262,BDBM50273942,ZINC40979996,AKOS025142035,NCGC00387221-01,NCGC0038722101,HY-100405,HY100405,CS-0018798,CS0018798,F-190,F190,Q270
77753,T3483}

> <pdid>
PD049623

> <targets>
{mGluR1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11245287}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 25  0  0  0  0            999 V2000
   12.8985   -1.1176    0.0000 Cl  0  0
    5.1919    1.5058    0.0000 C   0  0
    6.4933    0.7599    0.0000 N   0  0
    7.7897    1.5144    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 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
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    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   -1.4887    0.0000 C   0  0
   10.3985   -2.9887    0.0000 C   0  0
    9.0995   -3.7387    0.0000 C   0  0
    7.8004   -2.9887    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  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 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
  5 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_L2600_Neuronal signaling compound library

> <id>
15126

> <plate>
PLATE 010

> <well>
G10

> <supplier_cmpd_name>
Dapoxetine

> <ctcr_id>
4473

> <supplier_cmpd_id>
.

> <smiles>
Cl.CN(C)C(CCOc1cccc2ccccc12)c3ccccc3

> <pd_targets>
{SLC6A4}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter clearance","Serotonin clearance from the synaptic cleft"}

> <broad_targets>
{HTR1A,HTR1B,HTR2C,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{"DL-Dapoxetine Hydrochloride","DLDapoxetine Hydrochloride",1071929-03-7,1071929037,1246814-76-5,1246814765,156453-51-9,156453519,"Dapoxetine-(d6) hydrochloride","Dapoxetine(d6) hydrochloride","N,N-di
methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride","N,Ndimethyl3naphthalen1yloxy1phenylpropan1amine;hydrochloride",AK-49056,AK49056,LS-14887,LS14887,FT-0603129,FT0603129,AKOS026749770,T
0039,T6461,S1869,Dapoxetine,"Dapoxetine HCl"}

> <pdid>
PD008691

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

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{22313133,77279637}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15127

> <plate>
PLATE 010

> <well>
G11

> <supplier_cmpd_name>
Rasagiline Mesylate

> <ctcr_id>
7169

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 23  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
    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
   -0.3115    2.9665    0.0000 N   0  0
   -2.5497    4.4223    0.0000 S   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.5451    7.0223    0.0000 C   0  0
   -1.7928    8.3210    0.0000 N   0  0
   -2.5383    9.6227    0.0000 C   0  0
   -1.7838   10.9191    0.0000 C   0  0
   -0.2838   10.9139    0.0000 O   0  0
    0.4617    9.6123    0.0000 C   0  0
   -0.2928    8.3159    0.0000 C   0  0
    6.3933    3.5811    0.0000 Cl  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
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12  6  1  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
 20 21  1  0
 21 16  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15128

> <plate>
PLATE 010

> <well>
H2

> <supplier_cmpd_name>
Afobazole hydrochloride

> <ctcr_id>
11269

> <supplier_cmpd_id>
.

> <smiles>
CCOc1cc2c(cc1)nc([nH]2)SCCN1CCOCC1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{anxiolytic}

> <synonyms>
{"Afobazole hydrochloride",173352-39-1,173352391,"Fabomotizole hydrochloride",UNII-HDO6HX6NZU,UNIIHDO6HX6NZU,"Afobazol HCl","Fabomotizole (hydrochloride)",HDO6HX6NZU,Aphobazole,Afobazol,Fabomotizole?h
ydrochloride,"CM 346 HCl","CM-346 HCl","CM346 HCl",DTXSID50938369,B,T4093}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9862936}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 10  0  0  0  0            999 V2000
   13.8933   -1.8789    0.0000 H   0  3
   11.3933   -1.8789    0.0000 H   0  3
    8.8933   -1.8789    0.0000 Cl  0  5
    6.3933   -1.8789    0.0000 Cl  0  5
    3.8912   -5.2570    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
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
  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
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15129

> <plate>
PLATE 010

> <well>
H3

> <supplier_cmpd_name>
Betahistine

> <ctcr_id>
3499

> <supplier_cmpd_id>
.

> <smiles>
[H+].[H+].[Cl-].[Cl-].CNCCc1ccccn1

> <pd_targets>
{ALOX15,ALDH1A1,HRH3,TAAR1,HRH1}

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

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors",Lipoxygenases,"Histamine receptors","Trace amine receptor"}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Disease,"Metabolism of lipids","Biological oxidations","Signaling by GPCR","Infectious disease","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I -
 Functionalization of compounds","GPCR ligand binding","Leishmania infection","Biosynthesis of DPA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth 
and survival","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3-derived protectins and resolvi
ns","Histamine receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HRH1,HRH3}

> <broad_moa>
{"histamine receptor agonist","histamine receptor antagonist"}

> <synonyms>
{"Betahistine dihydrochloride",5579-84-0,5579840,"Betahistine hydrochloride","Betahistine 2HCl",Serc,"Betahistine HCl",Betaserc,Microser,Antivom,"2-Pyridineethanamine, N-methyl-, dihydrochloride","2Py
ridineethanamine, Nmethyl, dihydrochloride","Betahistine (dihydrochloride)",UNII-49K,UNII49K,T4195,1500670,Betahistine,"BETAHISTINE HYDROCHLORIDE"}

> <pdid>
PD009287

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{68643,57515925}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 38 38  0  0  0  0            999 V2000
    8.8216   -3.0590    0.0000 C   0  0
    7.3538   -3.3681    0.0000 C   0  0
    6.3509   -2.2515    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 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 N   0  0
    1.8122   -5.7293    0.0000 C   0  0
    2.3578   -7.1266    0.0000 C   0  0
    3.7904   -7.5713    0.0000 C   0  0
    5.0312   -6.7284    0.0000 N   0  0
    6.3289   -7.4807    0.0000 C   0  0
    5.1459   -5.2328    0.0000 C   0  0
    4.0481   -4.2107    0.0000 C   0  0
   12.6224   -1.1606    0.0000 O   0  0
   12.6224   -2.6606    0.0000 C   0  0
   11.3231   -3.4102    0.0000 O   0  0
   13.9224   -3.4106    0.0000 C   0  0
   15.2224   -2.6606    0.0000 C   0  0
   16.5223   -3.4106    0.0000 C   0  0
   16.5223   -4.9106    0.0000 O   0  0
   17.8216   -2.6610    0.0000 O   0  0
   21.6223   -1.1606    0.0000 O   0  0
   21.6223   -2.6606    0.0000 C   0  0
   20.3230   -3.4102    0.0000 O   0  0
   22.9223   -3.4106    0.0000 C   0  0
   24.2223   -2.6606    0.0000 C   0  0
   25.5223   -3.4106    0.0000 C   0  0
   25.5223   -4.9106    0.0000 O   0  0
   26.8216   -2.6610    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  2  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
 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 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
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15130

> <plate>
PLATE 010

> <well>
H4

> <supplier_cmpd_name>
Emedastine

> <ctcr_id>
3262

> <supplier_cmpd_id>
.

> <smiles>
CCOCCn1c2ccccc2nc1N3CCCN(C)CC3.OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Emedastine difumarate",87233-62-3,87233623,"87233 62 3","Emedastine fumarate",Rapimine,Daren,UNII-42MB94QOSM,UNII42MB94QOSM,"UNII 42MB94QOSM","1-(2-Ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimi
dazole difumarate","1(2Ethoxyethyl)2(4methyl1homopiperazinyl)benzimidazole difumarate",1(2Ethoxyethyl)2(4methyl1,Prestw-1274,Emedastine}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5282485}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 24  0  0  1  0            999 V2000
    6.4991   -0.7671    0.0000 C   0  0
    5.1972   -1.5121    0.0000 C   0  0
    3.8999   -0.7576    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
    3.8912   -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 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
   -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 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
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 12  4  1  6
 12 13  1  0
 13 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
 22 12  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15131

> <plate>
PLATE 010

> <well>
H5

> <supplier_cmpd_name>
Rotigotine

> <ctcr_id>
8201

> <supplier_cmpd_id>
.

> <smiles>
CCCN(CCc1sccc1)[C@H]2CCc3c(O)cccc3C2

> <pd_targets>
{DRD3,DRD5,DRD2,DRD4,HTR1A,ADRA2B}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors","5-Hydroxytryptamine 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","Serotonin receptors"
,Adrenoceptors}

> <broad_targets>
{ADRA2B,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{Rotigotine,99755-59-6,99755596,Neupro,Leganto,"SPM 962",(6S)-rotigotine,(6S)rotigotine,UNII-87T4T8BO2E,UNII87T4T8BO2E,SPM-962,SPM962,"N 0923",CHEMBL1303,87T4T8BO2E,"99755-59-6 (free base)","99755596 
(free base)","(6S)-6-(Propyl(2-(2-thienyl)ethyl)amino)-5,6,7,8-tetrahydro-1-naphthalenol","(6S)6(Propyl(2(2thienyl)ethyl)amino)5,6,7,8tetrahydro1naphthalenol",NCGC00168748-01,NCGC0016874801,Rotigot,T6
647,S4274}

> <pdid>
PD004258

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

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

> <pubchem_cids>
{59227}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 29 31  0  0  1  0            999 V2000
    2.6455    3.6988    0.0000 C   0  0
    1.3400    2.9600    0.0000 N   0  0
   -0.1900    2.9600    0.0000 C   0  0
   -0.1200    0.2700    0.0000 C   0  0
    0.7000   -0.8000    0.0000 C   0  0  1  0  0  0
    1.4800   -2.0400    0.0000 C   0  0
    2.9700   -2.0400    0.0000 C   0  0
    3.6800   -0.7900    0.0000 C   0  0
    2.9000    0.5000    0.0000 C   0  0
    1.4200    0.4600    0.0000 C   0  0  2  0  0  0
    0.6500    1.7000    0.0000 C   0  0  2  0  0  0
   -0.7800    1.6800    0.0000 C   0  0
   -1.4800    0.3900    0.0000 C   0  0
   -2.9600    0.3900    0.0000 C   0  0
   -3.6900   -0.8600    0.0000 C   0  0
   -2.8900   -2.1300    0.0000 C   0  0
   -3.6018   -3.4504    0.0000 O   0  0
   -1.4200   -2.1000    0.0000 C   0  0
   -0.6700   -0.8400    0.0000 C   0  0
   10.0800    2.0150    0.0000 O   0  0
   10.0800    0.5150    0.0000 C   0  0
    8.7800   -0.2350    0.0000 C   0  0
    8.7800   -1.7350    0.0000 O   0  0
    7.4800    0.5150    0.0000 C   0  0
    7.4800    2.0150    0.0000 O   0  0
    6.1807   -0.2346    0.0000 O   0  0
   11.3800   -0.2350    0.0000 C   0  0
   11.3800   -1.7350    0.0000 O   0  0
   12.6792    0.5146    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10  5  1  0
 10 11  1  0
 11  2  1  0
 11 12  1  6
 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  5  1  0
 19 13  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15132

> <plate>
PLATE 010

> <well>
H6

> <supplier_cmpd_name>
Dextrorphan tartrate

> <ctcr_id>
6270

> <supplier_cmpd_id>
.

> <smiles>
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc4ccc(O)cc34.OC(C(O)C(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MLS000069430,"Dextrorphan D-tartrate","Dextrorphan Dtartrate",SMR000058908,"(+)-3-HYDROXY-N-METHYLMORPHINAN D-TARTRATE","(+)3HYDROXYNMETHYLMORPHINAN DTARTRATE",Opera_ID_574,OperaID574,Opera-ID-574,"O
pera ID 574",MLS000758204,MLS001074077,MLS001401402,MLS002153369,SCHEMBL1320608,CHEMBL1426948,HMS2051K15,HMS2234D21,AKOS032428353,CCG-100804,CCG100804,NC000,T4225,SAM001247023,"Dextrorphan tartrate",C
PD000058908}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5388990}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 37  0  0  0  0            999 V2000
    6.5504   -0.1033    0.0000 Cl  0  0
    4.0497   -4.4250    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7978   -5.7203    0.0000 O   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
   -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
   -6.5018    3.7420    0.0000 C   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.3992    2.9790    0.0000 C   0  0
  -11.7017    3.7246    0.0000 C   0  0
  -11.8422    5.2052    0.0000 C   0  0
  -13.3100    5.5145    0.0000 N   0  0
  -14.0571    4.2147    0.0000 C   0  0
  -15.5237    3.9003    0.0000 C   0  0
  -15.9848    2.4729    0.0000 C   0  0
  -14.9791    1.3599    0.0000 C   0  0
  -13.5124    1.6744    0.0000 C   0  0
  -13.0514    3.1018    0.0000 C   0  0
  -15.4404   -0.0682    0.0000 C   0  0
  -15.9014   -1.4956    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  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
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13  5  2  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 20  1  0
 20 21  1  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 28  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 25  1  0
 28 31  1  0
 31 32  3  0
 17 33  1  0
 33 34  1  0
 34 14  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15133

> <plate>
PLATE 010

> <well>
H7

> <supplier_cmpd_name>
Vilazodone

> <ctcr_id>
5402

> <supplier_cmpd_id>
.

> <smiles>
Cl.NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3

> <pd_targets>
{HTR1A,HRH1,DRD2,DRD4,HTR2C,HTR6,SLC6A4,DRD3,HTR4,HTR7,HTR2A,HTR3A,HTR3B,ACHE,HTR1B,HTR1D,ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Ion channel",Enzyme,"Family A G protein-coupled receptor","Electrochemical transporter","Ligand-gated ion channel",Hydrolase,"Small molecule receptor (family A GPCR)"
,"SLC superfamily of solute carriers","5HT3 receptor","Monoamine receptor","SLC06 neurotransmitter transporter family","Serotonin receptor","Histamine receptor","Dopamine receptor","Adrenergic recepto
r"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Acetylcholine turnover","5-Hydroxytryptamine receptors","
Histamine receptors","Dopamine receptors","SLC6 neurotransmitter transporter family","5-HT<sub>3</sub> receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Neuronal System",Metabolism,"Signaling by GPCR","Infectious disease","Transmission across Chemical Synapses","Metabolism of lipids","GPCR ligand binding","Leishmania in
fection","Neurotransmitter clearance","Phospholipid metabolism","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Serotonin clearance from the synaptic cleft","Glycerop
hospholipid biosynthesis","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","Serotonin receptors","Histamine receptors","Dopamine 
receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{DRD2,DRD3,HRH1,HTR1A,HTR4,SLC6A4}

> <broad_moa>
{"serotonin reuptake inhibitor"}

> <synonyms>
{"Vilazodone hydrochloride",163521-08-2,163521082,"Vilazodone HCl",Viibryd,UNII-U8HTX2GK8J,UNIIU8HTX2GK8J,"Vilazodone (Hydrochloride)",EMD-68843,EMD68843,U8HTX2GK8J,"EMD 68 843","Vilazodone hydrochlor
ide (USAN)","163521-08-2 (HCl)","163521082 (HCl)",CHEBI:70705,SB659746-A,SB659746A,"SB 659746A",SB-659746-A,EMD,T1279,T6232,S4259,Vilazodone}

> <pdid>
PD009553

> <targets>
{Others,5-HT Receptor,Serotonin Transporter}

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

> <pubchem_cids>
{6918313}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
   -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 N   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2004   -2.9933    0.0000 C   0  0
   -6.4995   -3.7433    0.0000 C   0  0
   -7.7985   -2.9932    0.0000 C   0  0
   -7.7985   -1.4932    0.0000 C   0  0
   -9.0997   -0.7455    0.0000 C   0  0
   -9.1023    0.7545    0.0000 O   0  0
  -10.3977   -1.4973    0.0000 O   0  0
   -6.4994   -0.7433    0.0000 C   0  0
   -6.4994    0.7567    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  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  1  0
 15 16  1  0
 15 17  2  0
 14 18  2  0
 18 10  1  0
 18 19  1  0
  7 20  2  0
 20  3  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15134

> <plate>
PLATE 010

> <well>
H8

> <supplier_cmpd_name>
C29

> <ctcr_id>
12759

> <supplier_cmpd_id>
.

> <smiles>
COc1cccc(\C=N\c2cccc(C(O)=O)c2C)c1O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TLR2-IN-C29,TLR2INC29,363600-92-4,363600924,C29,"3-(((2-hydroxy-3-methoxyphenyl)methylene)amino)-2-methyl-benzoic acid","3(((2hydroxy3methoxyphenyl)methylene)amino)2methylbenzoic acid","3-((2-hydroxy
-3-methoxyphenyl)methylideneamino)-2-methylbenzoic acid","3((2hydroxy3methoxyphenyl)methylideneamino)2methylbenzoic acid",ChemDiv3_012645,ChemDiv3012645,ChemDiv3-012645,"ChemDiv3 012645",CHEMBL4227186
,SCHEMBL13187231,HMS1508O17,ZINC255226,BCP20641,s65,T3502}

> <pdid>
PD065293

> <targets>
{TLR2/1,TLR2/6,Toll-like Receptor (TLR)}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{3579893}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 16 16  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 N   0  3
    1.2947   -3.7531    0.0000 O   0  5
   -1.3032   -3.7490    0.0000 O   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
   -1.3101    6.7502    0.0000 N   0  0
   -2.6024    2.9967    0.0000 C   0  0
   -3.9001    2.2444    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  1  0
  8 10  2  0
  4 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  3  0
M  CHG  2   8   1   9  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15135

> <plate>
PLATE 010

> <well>
H9

> <supplier_cmpd_name>
AG 126

> <ctcr_id>
4689

> <supplier_cmpd_id>
.

> <smiles>
Oc1cc(ccc1[N+]([O-])=O)C=C(C#N)C#N

> <pd_targets>
{HSD17B10,PYK,MAPT,ALDH1A1,FFP,POLB,ALD,BLM,CYP2C9,KDM4E,RORC,TDP1,LMNA,RECQL,HPGD,CYP1A2,CYP3A4}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Transcription factor","Other nuclear protein",Oxidoreductase,Transferase,"Cytochrome P450",Eraser,"Nuclear receptor",Hydrolase,"Cytochrome P45
0 family 2","Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 3","Cytochrome P450 family 2C","Jumonji domain-containing","Nuclear hormone r
eceptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P45
0 3A4"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","Eicosanoid turnover","CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","1F. Retin
oic acid-related orphans","Prostaglandin synthases","CYP1 family","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Neuronal System","DNA Repair","Gene expression (Transcription)","Cell Cycle","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","Biological oxidations","B
ase Excision Repair","DNA Double-Strand Break Repair","RNA Polymerase II Transcription",Mitotic,"Metabolism of lipids","Branched-chain amino acid catabolism","Neurotransmitter receptors and postsynapt
ic signal transmission","Phase I - Functionalization of compounds","Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Generic Transcription Pathway","Nonhomologous End-Joining (NHEJ)"
,"M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Resolution of AP sites via the multiple-nucleotide pa
tch replacement pathway","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX3","Mitotic Met
aphase and Anaphase","Biosynthesis of DHA-derived SPMs","Post NMDA receptor activation events","PCNA-Dependent Long Patch Base Excision Repair","HDR through Homologous Recombination (HRR)",Xenobiotics
,"RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","Biosynthesis of D-series resolvins","Biosynthesis of maresins","Activation of AMPK downstream of NMDARs","Homologous DNA Pairi
ng and Strand Exchange","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","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","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{G12,118409-62-4,118409624,AG-126,AG126,"AG 126","Tyrphostin AG 126",ag126,alpha-Cyano-(3-hydroxy-4-nitro)cinnamonitrile,alphaCyano(3hydroxy4nitro)cinnamonitrile,"Tyrphostin AG126",UNII-7YA4AMD1JC,UNI
I7YA4AMD1JC,2-((3-hydroxy-4-nitrophenyl)methylidene)propanedinitrile,2((3hydroxy4nitrophenyl)methylidene)propanedinitrile,7YA4AMD1JC,Propanedinitrile,((3-hydroxy-4-nitrophenyl),((3hydroxy4nitrophenyl)
,T4092,EI-263}

> <pdid>
PD014824

> <targets>
{IRAK,ERK}

> <classes>
{MAPK/ERK Pathway,Stem Cell/Wnt}

> <pubchem_cids>
{2046}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 30  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
   -2.5981    1.5000    0.0000 N   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 S   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -2.5981    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
   -2.6012    7.5008    0.0000 N   0  0
   -3.9013    8.2490    0.0000 C   0  0
   -1.3035    8.2531    0.0000 C   0  0
    7.6982    4.1248    0.0000 C   0  0
    7.6982    2.6248    0.0000 S   0  0
    6.3990    1.8752    0.0000 O   0  0
    8.9975    1.8752    0.0000 O   0  0
    7.6982    1.1248    0.0000 O   0  0
   12.7982    4.1248    0.0000 C   0  0
   12.7982    2.6248    0.0000 S   0  0
   11.4989    1.8752    0.0000 O   0  0
   14.0975    1.8752    0.0000 O   0  0
   12.7982    1.1248    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
  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  6  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15136

> <plate>
PLATE 010

> <well>
H10

> <supplier_cmpd_name>
TRx0237 mesylate

> <ctcr_id>
12451

> <supplier_cmpd_id>
.

> <smiles>
CN(C)c1cc2c(cc1)Nc1c(S2)cc(cc1)N(C)C.CS(=O)(=O)O.CS(=O)(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{MAPT}

> <broad_moa>
{"nitric oxide production inhibitor","tau aggregation inhibitor"}

> <synonyms>
{1236208200,"1236208 20 0","Hydromethylthionine mesylate","Leucomethylene blue Mesylate","Leucomethylene blue (Mesylate)","TRX-0237 dimesylate","TRX0237 dimesylate","TRX 0237 dimesylate",UNII-3248SEF2
9D,UNII3248SEF29D,"UNII 3248SEF29D",3248SEF29D,LMTM,TRx0237,N3,N7,N7-Tetramethyl-10H-phenothiazine-3,N7Tetramethyl10Hphenothiazine3,"N7 Tetramethyl 10H phenothiazine 3","7-diamine dimethanesu","7diami
ne dimethanesu","7 diamine dimethanesu",T7003,"TRx0237 mesylate"}

> <pdid>
PD062610

> <targets>
{"Tau aggregation"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{60150609}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 31 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 N   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
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8994   -3.7478    0.0000 C   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4993   -3.7432    0.0000 N   0  0
   -7.7984   -2.9933    0.0000 C   0  0
   -9.0975   -3.7433    0.0000 C   0  0
   -9.0975   -5.2433    0.0000 C   0  0
   -7.7985   -5.9933    0.0000 C   0  0
   -6.4994   -5.2433    0.0000 C   0  0
  -10.3972   -5.9936    0.0000 C   0  0
  -10.5331   -7.4746    0.0000 N   0  0
  -11.9998   -7.7886    0.0000 O   0  0
  -12.7510   -6.4912    0.0000 C   0  0
  -11.7489   -5.3750    0.0000 C   0  0
  -12.2145   -3.9491    0.0000 C   0  0
  -13.6821   -3.6393    0.0000 C   0  0
  -14.6842   -4.7554    0.0000 C   0  0
  -14.2187   -6.1814    0.0000 C   0  0
  -16.1519   -4.4456    0.0000 F   0  0
   -1.2990   -5.2500    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  2  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 10 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 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  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
  9 31  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15137

> <plate>
PLATE 010

> <well>
H11

> <supplier_cmpd_name>
Ocaperidona

> <ctcr_id>
12236

> <supplier_cmpd_id>
.

> <smiles>
Cc1cccn2c1nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C

> <pd_targets>
{HTR1D,HTR1B,HTR1A,DRD2,DRD3}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors","Dopamine receptors"}

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

> <broad_targets>
{}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{Ocaperidone,129029-23-8,129029238,UNII-26HUS7139V,UNII26HUS7139V,Ocaperidona,R79598,26HUS7139V,"R 79598",Ocaperidonum,"Ocaperidonum (INN-Latin)","Ocaperidonum (INNLatin)","Ocaperidona (INN-Spanish)",
"Ocaperidona (INNSpanish)","Ocaperidone (USAN)","Ocaperidone (USAN:INN:BAN)",ACMC-20bqdk,ACMC20bqdk,GTPL46,SCHEMBL122321,CHEMBL210461,T3497}

> <pdid>
PD047964

> <targets>
{D2}

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

> <pubchem_cids>
{71351}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 28  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
   -0.0031    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 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
   -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
   -2.5536   -4.4230    0.0000 C   0  0
   -4.0145   -4.6748    0.0000 O   0  0
   -4.2107   -6.1619    0.0000 C   0  0
   -2.8569   -6.8080    0.0000 C   0  0
   -1.8241   -5.7201    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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  4 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  2  1  0
 20 16  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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15138

> <plate>
PLATE 011

> <well>
A2

> <supplier_cmpd_name>
ZM241385

> <ctcr_id>
8204

> <supplier_cmpd_id>
.

> <smiles>
Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4

> <pd_targets>
{ADORA2B,ADORA2A,ADORA1,CYP2D6,CYP3A4,ALDH1A1,ADORA3,FFP,HSD17B10,CYP2C9,CYP1A2,SMN1,MAPK1,LEF}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Family A G protein-coupled receptor","Cytochrome P450",Oxidoreductase,Transferase,Reader,Kinase,Protease,"Small molecule receptor (family A GPCR)","
Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 1","Methyl-lysine/arginine binding protein","Protein Kinase","Metallo protease","Nucleotide-like receptor (family A GPCR)",
"Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Tudor domain","CMGC protein kinase group","Metallo protease MAE clan","Adenosine recept
or","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Metallo protease M34 family","CMGC protein kinase ERK1"}

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

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Metabolism of RNA","Immune System","Infectious disease","Signaling by GPCR","Biological oxidations","Metabolism of lipids","Metabolism of amino acids and der
ivatives","Metabolism of non-coding RNA","Innate Immune System","Leishmania infection","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Branched-chain amino acid catabolism","snRNP Assembly","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Leishmania parasite growth and survival","Class A/1 (Rhodops
in-like receptors)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of anthrax toxins",
"Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors",Xenobiotics,"Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","ADORA
2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","
MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B,ADORA3}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{139180-30-6,139180306,ZM241385,"ZM 241385",ZM-241385,UNII-5NIC36BO71,UNII5NIC36BO71,5NIC36BO71,CHEMBL113142,"ZM-241,385","ZM241,385",C16H15N7O2,(3H)-ZM241385,(3H)ZM241385,3eml,3pwh,PubChem16764,Tocri
s-1036,Tocris1036,GTPL405,SCHEMBL194966,ZINC5258,BDBM21190,CHEBI:92361,DTXSID80160954,EX-A944,EXA944,BCPP000003,HMS326,T7021,S8105}

> <pdid>
PD004548

> <targets>
{"Adenosine Receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{176407}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    2.0138    3.8673    0.0000 C   0  0
    2.7434    2.5567    0.0000 N   0  0
    4.2432    2.5338    0.0000 C   0  0
    1.9736    1.2683    0.0000 C   0  0
    2.7022   -0.0406    0.0000 C   0  0
    4.1697    0.2696    0.0000 C   0  0
    4.9183   -1.0302    0.0000 C   0  0
    3.9134   -2.1439    0.0000 O   0  0
    2.5987   -1.5006    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    2.5956   -3.0018    0.0000 C   0  0
    3.8931   -3.7545    0.0000 C   0  0
    3.8899   -5.2545    0.0000 C   0  0
    2.5893   -6.0018    0.0000 C   0  0
    1.2919   -5.2491    0.0000 C   0  0
    1.2950   -3.7491    0.0000 C   0  0
    7.4183   -1.3025    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  1  0
  7  8  1  0
  8  9  1  0
  9  5  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
  9 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15139

> <plate>
PLATE 011

> <well>
A3

> <supplier_cmpd_name>
Anavex 2-73

> <ctcr_id>
12767

> <supplier_cmpd_id>
.

> <smiles>
CN(C)CC1CCOC1(C2=CC=CC=C2)C3=CC=CC=C3.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"sigma receptor agonist"}

> <synonyms>
{"NAVEX 2 7","ANAVEX 2-73","ANAVEX 273","ANAVEX 2 73",195615-84-0,195615840,"195615 84 0","AVex-73 hydrochloride","AVex73 hydrochloride","AVex 73 hydrochloride","AE-37 hydrochloride","AE37 hydrochlori
de","AE 37 hydrochloride",Anavex-2-73,Anavex273,"Anavex 2 73",anavex2-73,anavex273,"anavex2 73","AN2/AVex-73 hydrochloride salt","AN2/AVex73 hydrochloride salt","AN2/AVex 73 hydrochloride salt","Blarc
amesine hydrochloride","Anavex2-73 HCl","Anavex273 HCl","Anavex2 73 HCl","An2/avex-73 HCl salt","An2/avex73 HCl salt","An2/avex 73 HCl salt",ANA001-HCl,ANA001HCl,"ANA001 HCl","ANAVEX2-73 hydrochloride
","ANAVEX273 hydrochloride","ANAVEX2 73 hydrochloride",Blarc,T4111,"Anavex 2-73"}

> <pdid>
PD094634

> <targets>
{¦Ò1}

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

> <pubchem_cids>
{46932299}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 21  0  0  1  0            999 V2000
    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
   -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 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
   -6.4924    3.7566    0.0000 Cl  0  0
   -6.4971    0.7566    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    5.0987    0.0035    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
  4 11  1  6
 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
 13 18  1  0
  1 19  1  1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15140

> <plate>
PLATE 011

> <well>
A4

> <supplier_cmpd_name>
Dasotraline hydrochloride

> <ctcr_id>
12049

> <supplier_cmpd_id>
.

> <smiles>
[C@H]1(CC[C@H](c2ccccc12)c1cc(c(cc1)Cl)Cl)N.Cl

> <pd_targets>
{SLC6A2,SLC6A3,SLC6A4,HRH1,CHRM3,CHRM1,ADRA2A,CHRM4,ADRA1A,HTR2C,CHRM2,CHRM5,ABCB1}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family","Membrane receptor","Family A G protein-coupled receptor","Primary active tr
ansporter","Small molecule receptor (family A GPCR)","ATP-binding cassette","Monoamine receptor","ABCB subfamily","Histamine receptor","Acetylcholine receptor","Adrenergic receptor","Serotonin recepto
r"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Histamine receptors","Acetylcholine receptors (muscarinic)","SLC6 
neurotransmitter transporter family",Adrenoceptors,"5-Hydroxytryptamine receptors","ABCB subfamily","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System",Disease,Metabolism,"Signaling by GPCR","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Abacavir transport and metabolism","G
PCR ligand binding","Neurotransmitter clearance","SLC transporter disorders","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","De
fective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Amine ligand-binding receptors","Histamine receptors","Muscarinic acetylcholine r
eceptors",Adrenoceptors,"Serotonin receptors"}

> <broad_targets>
{}

> <broad_moa>
{"dopamine-norepinephrine-serotonin reuptake inhibitor"}

> <synonyms>
{AS-66307,AS66307,D10870,J-005932,J005932,Q27252954,"Dasotraline hydrochloride",675126-08-6,675126086,"Dasotraline HCl",UNII-1VIY7J4C0I,UNII1VIY7J4C0I,"(1R,4S)-N-Desmethyl Sertraline Hydrochloride","(
1R,4S)NDesmethyl Sertraline Hydrochloride",1VIY7J4C0I,"Dasotraline hydrochloride (USAN)","675126-08-6 (HCl)","675126086 (HCl)",Daso,T3526}

> <pdid>
PD049483

> <targets>
{5-HT,Dopamine,"Norepinephrine (NE)"}

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

> <pubchem_cids>
{25192248}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 35  0  0  0  0            999 V2000
    6.0788   -1.3780    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    7.0971   -0.2769    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    6.2088    2.5888    0.0000 O   0  0
    8.1173    0.8252    0.0000 N   0  0
    9.1366    1.9269    0.0000 C   0  0
   10.6004    1.5959    0.0000 C   0  0
    9.5823    0.4944    0.0000 F   0  0
   11.0451    0.1633    0.0000 F   0  0
   11.6197    2.6975    0.0000 C   0  0
   13.0828    2.3667    0.0000 F   0  0
   12.6379    3.7990    0.0000 F   0  0
   11.1751    4.1301    0.0000 F   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   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
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   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  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  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  2  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  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
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 18  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15141

> <plate>
PLATE 011

> <well>
A5

> <supplier_cmpd_name>
RO4929097

> <ctcr_id>
6991

> <supplier_cmpd_id>
.

> <smiles>
CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2c3ccccc13

> <pd_targets>
{APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Other ion channel","Aspartic protease","Miscellaneous ion channel","Aspartic protease AD clan","Presenilin ER Ca2+ leak channel family","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{PSEN1}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{SCHEMBL457497,CHEMBL2138161,HMS3655E07,BCP02623,NCGC00389635-02,NCGC0038963502,AK175998,S1575,RO4929097}

> <pdid>
PD003498

> <targets>
{Gamma-secretase,"Beta Amyloid"}

> <classes>
{}

> <pubchem_cids>
{11351859}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    4.2028  -12.4296    0.0000 N   0  0
    4.8105  -11.0582    0.0000 C   0  0
    6.3021  -10.8994    0.0000 O   0  0
    3.9259   -9.8458    0.0000 C   0  0
    2.4341  -10.0026    0.0000 C   0  0
    1.5525   -8.7890    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 O   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 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
    3.6545   -7.2620    0.0000 C   0  0
    4.5361   -8.4755    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  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 14  1  0
 18 19  1  0
 19 12  1  0
  7 20  1  0
 20 21  2  0
 21  4  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15142

> <plate>
PLATE 011

> <well>
A6

> <supplier_cmpd_name>
S-38093

> <ctcr_id>
12285

> <supplier_cmpd_id>
.

> <smiles>
NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1

> <pd_targets>
{HRH1,HRH3}

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

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

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

> <broad_targets>
{}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{3809,"S 38093",862896-30-8,862896308,"s38093 free","S38093 free base","4-(3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta(c)pyrrol-2-yl)propoxy)benzamide","4(3(3,3a,4,5,6,6ahexahydro1Hcyclopenta(c)pyrrol2yl
)propoxy)benzamide",S-38093,S38093,"862896-30-8 (free base)","862896308 (free base)",4-(3-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)propoxy)benzamide,4(3(hexahydrocyclopenta(c)pyrrol2(1H)yl)propoxy)benza
mide,SCHEMBL3348406,HMS,T4099}

> <pdid>
PD078291

> <targets>
{"Human H3 receptor","Mouse H3 receptor","Rat H3 receptor"}

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

> <pubchem_cids>
{11380684}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 34 38  0  0  0  0            999 V2000
   12.0848   -7.5450    0.0000 C   0  0
   10.5932   -7.3861    0.0000 O   0  0
    9.7086   -8.5985    0.0000 C   0  0
   10.3187   -9.9688    0.0000 C   0  0
    9.4371  -11.1824    0.0000 C   0  0
   10.0448  -12.5547    0.0000 O   0  0
    9.1609  -13.7677    0.0000 C   0  0
    9.7686  -15.1400    0.0000 C   0  0
    8.8870  -16.3536    0.0000 N   0  0
    9.4971  -17.7239    0.0000 C   0  0
   10.9889  -17.8807    0.0000 C   0  0
   11.8706  -16.6671    0.0000 C   0  0
   11.2604  -15.2968    0.0000 C   0  0
    7.9453  -11.0256    0.0000 C   0  0
    7.3352   -9.6553    0.0000 C   0  0
    8.2168   -8.4417    0.0000 C   0  0
    7.6035   -7.0719    0.0000 C   0  0
    6.1107   -6.9172    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   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 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    5.2447   -3.1359    0.0000 N   0  0
    6.2484   -4.2507    0.0000 N   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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  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 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 26  1  0
 21 33  2  0
 33 34  1  0
 34 19  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15143

> <plate>
PLATE 011

> <well>
A7

> <supplier_cmpd_name>
PE859

> <ctcr_id>
11917

> <supplier_cmpd_id>
.

> <smiles>
COc1cc(OCc2ncccc2)ccc1/C=C/c1cc(/C=C/c2cc3c(cc2)cc[nH]3)n[nH]1

> <pd_targets>
{APP,MAPT}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Immune System","Neuronal System","Innate Immune System","Transmission across Chemical Synapses","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Toll 
Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","TAK1 activates NFkB by phosp
horylation and activation of IKKs complex","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PE859,1402727-29-0,1402727290,CHEMBL3953399,PE-859,SCHEMBL13467316,SCHEMBL15474781,BCP29187,EX-A1441,EXA1441,BDBM50198624,GT-863,GT863,"PE-859;PE 859","PE859;PE 859",CS-6428,CS6428,BS-15351,BS15351,H
Y-12662,HY12662,J3.589.738K,T4077}

> <pdid>
PD064939

> <targets>
{A¦Â,tau}

> <classes>
{Neuroscience,"Cytoskeletal Signaling",Proteases/Proteasome,"Stem Cells"}

> <pubchem_cids>
{66571561}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 55 61  0  0  1  0            999 V2000
   -5.0852    7.0137    0.0000 C   0  0
   -3.7717    7.7380    0.0000 O   0  0
   -2.4864    6.9630    0.0000 C   0  0  1  0  0  0
   -2.5181    5.4633    0.0000 C   0  0
   -1.2351    4.6859    0.0000 C   0  0
    0.0794    5.4085    0.0000 O   0  0
    0.1111    6.9081    0.0000 C   0  0  1  0  0  0
    1.4256    7.6306    0.0000 C   0  0
   -1.1719    7.6854    0.0000 C   0  0
   -1.1402    9.1851    0.0000 O   0  0
   -1.2647    3.1854    0.0000 O   0  0
    0.0200    2.4100    0.0000 C   0  0  1  0  0  0
    0.0200    0.7000    0.0000 C   0  0  1  0  0  0
   -1.2767   -0.0540    0.0000 C   0  0
    1.2500    0.0000    0.0000 C   0  0
    1.2500   -1.6800    0.0000 C   0  0
    2.4800   -2.4800    0.0000 C   0  0
    2.4800   -4.1900    0.0000 C   0  0
    1.2500   -4.9900    0.0000 C   0  0
    1.2500   -6.5900    0.0000 O   0  0
    3.7100   -6.5900    0.0000 C   0  0  2  0  0  0
    4.9400   -7.5000    0.0000 C   0  0
    4.9386   -8.9977    0.0000 N   0  0
    3.6394   -9.7474    0.0000 O   0  0
    6.1800   -6.5900    0.0000 C   0  0
    6.1800   -4.9900    0.0000 C   0  0
    4.9400   -4.1900    0.0000 C   0  0  1  0  0  0
    4.9400   -2.4800    0.0000 C   0  0
    3.6228   -1.7623    0.0000 O   0  0
    6.1800   -1.6800    0.0000 O   0  0
    6.1800    0.0000    0.0000 C   0  0  1  0  0  0
    4.9400    0.7000    0.0000 C   0  0
    4.9400    2.4100    0.0000 C   0  0  1  0  0  0
    3.7100    3.2100    0.0000 C   0  0
    2.4800    2.4100    0.0000 C   0  0
    1.2500    3.2100    0.0000 C   0  0
    1.2500    4.7100    0.0000 C   0  0
    6.1800    3.2100    0.0000 O   0  0
    7.4100    2.4100    0.0000 C   0  0  2  0  0  0
    7.4100    4.0000    0.0000 C   0  0
    8.6400    4.8000    0.0000 C   0  0
    9.8600    4.0000    0.0000 C   0  0  2  0  0  0
   11.1798    4.7128    0.0000 C   0  0
    9.8600    2.4100    0.0000 C   0  0  2  0  0  0
    8.6400    1.6100    0.0000 O   0  0
   11.1805    1.6968    0.0000 C   0  0
   11.1944    0.1953    0.0000 C   0  0
   12.5002   -0.5430    0.0000 C   0  0
   13.7924    0.2187    0.0000 C   0  0
   13.7789    1.7186    0.0000 C   0  0
   12.4732    2.4569    0.0000 C   0  0
    7.4100    0.7000    0.0000 C   0  0
    3.7100   -4.9900    0.0000 C   0  0  2  0  0  0
    3.7100   -3.4900    0.0000 O   0  0
    7.5181   -7.2678    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  0
  7  8  1  6
  7  9  1  0
  9  3  1  0
  9 10  1  0
  5 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  3
 27 26  1  6
 27 28  1  0
 28 29  2  0
 28 30  1  0
 31 30  1  1
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 12  1  0
 36 37  1  0
 33 38  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  0
 45 39  1  0
 44 46  1  1
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 39 52  1  0
 52 31  1  0
 27 53  1  0
 53 18  1  0
 53 21  1  0
 53 54  1  6
 25 55  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15144

> <plate>
PLATE 011

> <well>
A8

> <supplier_cmpd_name>
Selamectin

> <ctcr_id>
3458

> <supplier_cmpd_id>
.

> <smiles>
CO[C@H]1CC(O[C@@H](C)C1O)O[C@H]/2[C@@H](C)/C=C/C=C/3CO[C@@H]4\C(=N/O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2C)O[C@@]6(CC[C@H](C)[C@H](O6)C7CCCCC7)C5)[C@]34O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{nematocide}

> <synonyms>
{selamectin,165108-07-6,165108076,BSPBio_003213,BSPBio003213,BSPBio-003213,"BSPBio 003213",SPECTRUM1503720,CHEMBL3039369,HMS1922G18,HMS2093I17,Pharmakon1600-01503720,Pharmakon160001503720,CCG-39361,CC
G39361,NSC758615,NSC-758615,AB01562992_01,AB0156299201,AB01562992-01,"AB01562992 01",SR-05000002071,SR05000002071,SR-05000002071-1,SR050000020711,BRD-A40622617-001-02-1,BRDA40622617001021,BRD-A5856498
3-001-03-8,BRDA58564983001038,T4059,T0124,1503720,Selamectin,SELAMECTIN}

> <pdid>
PD012889

> <targets>
{Chloride Channel,Parasite,P-glycoprotein}

> <classes>
{antiparasitic,antimite,Anti-infection,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{16667695}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 29  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
    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 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6012   -3.0008    0.0000 C   0  0
   -1.3043   -3.7562    0.0000 P   0  0
   -1.3090   -5.2562    0.0000 O   0  0
   -0.0077   -4.5105    0.0000 O   0  0
   -0.0026   -3.0107    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 N   0  0
   -3.9051   -5.2502    0.0000 C   0  0  2  0  0  0
   -5.2059   -5.9988    0.0000 C   0  0
   -5.2111   -7.4988    0.0000 C   0  0
   -6.5128   -8.2443    0.0000 C   0  0
   -7.8092   -7.4898    0.0000 C   0  0
   -9.1108   -8.2353    0.0000 Br  0  0
   -7.8040   -5.9898    0.0000 C   0  0
   -6.5024   -5.2443    0.0000 C   0  0
   -2.6073   -6.0025    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
    0.0000   -1.5000    0.0000 N   0  0
  1  2  2  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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  9 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
 19 21  1  0
 21 22  2  0
 22 16  1  0
 15 23  1  1
  8 24  2  0
 24 25  1  0
 25 26  2  0
 26  6  1  0
  7 27  1  0
 27  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15145

> <plate>
PLATE 011

> <well>
A9

> <supplier_cmpd_name>
PEAQX

> <ctcr_id>
12737

> <supplier_cmpd_id>
.

> <smiles>
O=c1c(=O)[nH]c2c(c(C(P(=O)(O)O)N[C@H](c3ccc(Br)cc3)C)ccc2)[nH]1

> <pd_targets>
{GRIN2B,GRIN2A,GRIN1,GRIN2C,GRIN2D,GRIN3A,GRIN3B}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","Ionotropic glutamate receptor","NMDA receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","Ionotropic glutamate receptors"}

> <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","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Long-term potentiation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PEAQX,CHEMBL273636,459836-30-7,459836307,NVP-AAM077,NVPAAM077,SCHEMBL1931780,EX-A3570,EXA3570,ABP001122,BDBM50111396,CS-3382,CS3382,NCGC00485422-01,NCGC0048542201,HY-12294,HY12294,T4171}

> <pdid>
PD047354

> <targets>
{"hNMDA 1A/2A receptors"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{9868551}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 34  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
   -0.0031   -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   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -0.0136   -6.0070    0.0000 N   0  0
   -0.0210   -7.5078    0.0000 C   0  0
   -1.3239   -8.2510    0.0000 O   0  0
    1.2746   -8.2655    0.0000 N   0  0
    1.2672   -9.7663    0.0000 C   0  0
    2.5610  -10.5254    0.0000 C   0  0
    2.5506  -12.0253    0.0000 C   0  0
    1.2463  -12.7663    0.0000 C   0  0
   -0.0475  -12.0073    0.0000 C   0  0
   -0.0370  -10.5073    0.0000 C   0  0
    1.2328  -14.2671    0.0000 O   0  0
   -0.0732  -15.0066    0.0000 C   0  0
   -0.0867  -16.5065    0.0000 F   0  0
   -1.3656  -14.2453    0.0000 F   0  0
   -1.3788  -15.7450    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  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
 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
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 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 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15146

> <plate>
PLATE 011

> <well>
A10

> <supplier_cmpd_name>
BPTU

> <ctcr_id>
13027

> <supplier_cmpd_id>
.

> <smiles>
CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F

> <pd_targets>
{P2RY1,P2RY14}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","P2Y receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Nucleotide-like (purinergic) receptors","P2Y receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BPTU,870544-59-5,870544595,1-(2-(2-tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea,1(2(2tertbutylphenoxy)pyridin3yl)3(4(trifluoromethoxy)phenyl)urea,"BMS compound 16 (PMID:23368907
)",CHEMBL2333770,BMS-646786,BMS646786,GTPL5808,SCHEMBL3154648,"BPTU; BMS-646786","BPTU; BMS646786",BCP29138,EX-A2593,EXA2593,BDBM50429537,ZINC95588286,AKOS03296287,T4132}

> <pdid>
PD048341

> <targets>
{P2Y1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11510579}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
   -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
   -2.7390    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 N   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.3288    3.0429    0.0000 F   0  0
   -7.0519    0.4599    0.0000 F   0  0
   -7.9359    1.6715    0.0000 F   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
    1.4840    7.2343    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  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15147

> <plate>
PLATE 011

> <well>
A11

> <supplier_cmpd_name>
SC-560

> <ctcr_id>
12100

> <supplier_cmpd_id>
.

> <smiles>
COc1ccc(cc1)n1c(cc(n1)C(F)(F)F)c1ccc(cc1)Cl

> <pd_targets>
{THPO,PTGS1,TSHR,CYP2C9,PTGS2,PMP22,CHRM1,CYP2C19,CYP3A4,CYP1A2,HIF1A,NPSR1,BLM,NFO}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor","Transcription factor",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Peptide receptor (family A GPCR)","Cytochrom
e P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P4
50 family 3A","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 1A1","Ne
uropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450",Cyclooxygenase,"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Acetylcholine receptor
s (muscarinic)","CYP3 family","CYP1 family","Neuropeptide S receptor"}

> <pathway_reactome>
{Hemostasis,Metabolism,Disease,"Developmental Biology","Signal Transduction","Cellular responses to external stimuli","DNA Repair","Platelet activation","signaling and aggregation","Metabolism of lipi
ds","Infectious disease","Biological oxidations","Nervous system development","Signaling by GPCR","Cellular responses to stress","DNA Double-Strand Break Repair","Platelet Aggregation (Plug Formation)
","Fatty acid metabolism","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann c
ell myelination","GPCR ligand binding","Cellular response to hypoxia","Homology Directed Repair","Arachidonic acid metabolism","Leishmania parasite growth and survival","Cytochrome P450 - arranged by 
substrate type","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",
"HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infecti
on",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines pro
duction","CYP2E1 reactions","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Stra
nd Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{C56,SC-560,SC560,188817-13-2,188817132,5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole,5(4chlorophenyl)1(4methoxyphenyl)3(trifluoromethyl)1Hpyrazole,"SC 560",5-(4-chlorophenyl)
-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole,5(4chlorophenyl)1(4methoxyphenyl)3(trifluoromethyl)pyrazole,5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole,5(4Chlorophenyl)1(4methoxy
phenyl)3trifluoromethylpyrazole,CHEMBL26915,T4101}

> <pdid>
PD015036

> <targets>
{COX-1,COX-2,COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{4306515}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 28 30  0  0  0  0            999 V2000
    7.6876   -4.1268    0.0000 Cl  0  0
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    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
    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 S   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
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    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 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  2  0
 18 13  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
 23 25  1  0
 25 26  2  0
 26 12  1  0
 26 20  1  0
  8 27  1  0
 27 28  1  0
 28  5  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15148

> <plate>
PLATE 011

> <well>
B2

> <supplier_cmpd_name>
Zuclopenthixol

> <ctcr_id>
3908

> <supplier_cmpd_id>
.

> <smiles>
Cl.OCCN1CCN(CC\C=C/2\c3ccccc3Sc4ccc(Cl)cc24)CC1

> <pd_targets>
{CYP2D6,LMNA,CYP2C19,DRD2,CYP3A4,RORC,CYP1A2,HTR6,DRD5,ADRA1A,ADRA2A,HTR2A,HRH1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 2","Small molecule recepto
r (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome
 P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 2C19","Dopamine receptor","Cytochrome P450 3A4","Nuclear hormone rece
ptor subfamily 1 group F member 3","Cytochrome P450 1A1","Serotonin receptor","Adrenergic receptor","Histamine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP2 family: drug metabolising subset","Dopamine receptors","CYP3 family","1F. Retinoic acid-related orp
hans","CYP1 family","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Signal Transduction",Disease,"Gene expression (Transcription)","Biological oxidations",Mitotic,"Signaling by GPCR","Infectious disease","Metabolism of lipids","RNA Polymerase
 II Transcription","Phase I - Functionalization of compounds","M Phase","GPCR ligand binding","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription 
Pathway","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Biosynthesis of DHA-derived S
PMs","Transcriptional regulation by RUNX3",Xenobiotics,"Mitotic Anaphase","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresin
s","RUNX3 Regulates Immune Response and Cell Migration","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Dopamine receptors","ADORA2B mediated anti-inflammatory cytokines production","Biosynthes
is of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoceptors,"Serotonin receptors","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA2A,DRD1,DRD2,DRD5,HRH1,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"Zuclopenthixol hydrochloride",MLS002154089,NSC329015,SMR001233397,"Chlorpenthixol dihydrochloride","FDA 0199",NSC64087,"W 2304",SCHEMBL1230995,CHEMBL1437855,HMS1571G17,NSC-64087,NSC-329015,SR-010008
38824,SR01000838824,SR-01000838824-2,SR010008388242,T4117,Prestw-998,Zuclopenthixol}

> <pdid>
PD009440

> <targets>
{Dopamine Receptor}

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

> <pubchem_cids>
{25102584}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 35 37  0  0  1  0            999 V2000
   -1.3067   -3.7399    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    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
   -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 F   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
    5.3273   -7.4917    0.0000 C   0  0
    6.7945   -7.8036    0.0000 N   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.5408   -5.3899    0.0000 N   0  0
    7.4039   -9.1723    0.0000 C   0  0
    8.8957   -9.3287    0.0000 C   0  0
    8.0146  -10.5424    0.0000 C   0  0
    6.5225  -10.3871    0.0000 C   0  0
    7.1329  -11.7581    0.0000 N   0  0
    6.2515  -12.9729    0.0000 C   0  0
    6.8620  -14.3440    0.0000 C   0  0
    5.9810  -15.5581    0.0000 C   0  0
    8.3538  -14.5003    0.0000 C   0  0
    7.4727  -15.7140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  6  5  1  6
  6  7  1  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
 14 16  2  0
 16  9  1  0
 16 17  1  0
 17  6  1  0
  4 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  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15149

> <plate>
PLATE 011

> <well>
B3

> <supplier_cmpd_name>
PF-03084014

> <ctcr_id>
11919

> <supplier_cmpd_id>
.

> <smiles>
CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C

> <pd_targets>
{PSEN1,APH1A,APH1B,NCSTN,PSEN2,PSENEN}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other ion channel",Protease,"Miscellaneous ion channel","Aspartic protease","Presenilin ER Ca2+ leak channel family","Aspartic protease AD clan","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{F0308401,Nirogacestat,PF-03084014,PF03084014,1290543-63-3,1290543633,PF-3084014,PF3084014,865773-15-5,865773155,"PF 3084014",UNII-QZ62892OFJ,UNIIQZ62892OFJ,"PF 03084014",QZ62892OFJ,Z-3181,Z3181,"PF-0
3084014 (PF-3084014)","PF03084014 (PF3084014)","Nirogacestat (USAN)","Nirogacestat (USAN/INN)",GTPL7746,CHEMBL1770916,SC,T6935}

> <pdid>
PD012628

> <targets>
{¦Ã secretase,Apoptosis,³-secretase}

> <classes>
{Neuroscience,Proteases/Proteasome,Stem Cells,Apoptosis,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{46224413}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 18  0  0  0  0            999 V2000
   20.5999    1.5017    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
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    2.6053    3.0031    0.0000 O   0  0
    5.2032    2.9990    0.0000 O   0  0
   10.3007    0.0004    0.0000 C   0  0
   11.5999    0.7500    0.0000 C   0  0
   12.8999    0.0000    0.0000 C   0  0
   14.1999    0.7500    0.0000 C   0  0
   15.4999    0.0000    0.0000 C   0  0
   16.7999    0.7500    0.0000 C   0  0
   18.0992    0.0004    0.0000 C   0  0
   14.2030    2.2508    0.0000 C   0  0
   12.9053    3.0031    0.0000 O   0  5
   15.5031    2.9990    0.0000 O   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
  5  9  1  0
  9 10  1  0
  9 11  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
 15 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2   1   1  20  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15150

> <plate>
PLATE 011

> <well>
B4

> <supplier_cmpd_name>
Divalproex Sodium

> <ctcr_id>
5678

> <supplier_cmpd_id>
.

> <smiles>
[Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DIVALPROEX SODIUM",76584-70-8,76584708,"Valproate semisodium",Epival,Depakote,"Sodium divalproate","Abbott 50711",Valdisoval,"Valproato semisodico",Delepsine,"Semisodium Valproate",Sprinkle,Valcote,
Valparin,Epilex,"Valproate semisodique","Sodium hydrogen d",T6474,S1703,"Divalproex Sodium"}

> <pdid>

> <targets>
{Others,Autophagy}

> <classes>
{Ubiquitin}

> <pubchem_cids>
{23663956,22227467}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
    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
   -2.5988   -1.5004    0.0000 S   0  0
   -3.4651   -1.0010    0.0000 O   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 N   0  0
   -3.8994    0.7522    0.0000 N   0  3
   -5.1974    1.5041    0.0000 O   0  0
   -3.9011   -0.2478    0.0000 O   0  5
   -1.2991    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
    1.2990    5.2500    0.0000 C   0  0
    2.5980    6.0000    0.0000 O   0  0
    1.2990    3.7500    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  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23  4  1  0
M  CHG  2  15   1  17  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15151

> <plate>
PLATE 011

> <well>
B5

> <supplier_cmpd_name>
NBQX disodium salt

> <ctcr_id>
12566

> <supplier_cmpd_id>
.

> <smiles>
c1cc2c3c(cc(c2c(c1)S(=O)(=O)N)[N+](=O)[O-])[nH]c(=O)c(=O)[nH]3

> <pd_targets>
{GRIA2,GRIA3,KMT2A,MEN1,GRIA4,GRIA1,GRIK1,GRIK2,GRIK3,GRIK4,GRIK5,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,TDP1,RECQL,MAPT,KDM4E,ALOX15,ALD,GLA,HSD17B10,CYP2C19,THRB,FFP,LEF,ALDH1A1,HPGD,AMPC,P
YK,BLM,PKM,CYP1A2,GRM6}

> <pathway_gtopdb>
{"Ion channel","Epigenetic regulator",Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor","Ligand-gated ion channel",Reader,Hydrolase,Eraser,Oxidoreductase,"Cytochrome P450","N
uclear receptor",Transferase,Protease,"Family C G protein-coupled receptor","Ionotropic glutamate receptor",Bromodomain,"Lysine demethylase","Cytochrome P450 family 2","Nuclear hormone receptor subfam
ily 1","Metallo protease","Cytochrome P450 family 1","Small molecule receptor (family C GPCR)","AMPA receptor","Kainate receptor","NMDA receptor","Jumonji domain-containing","Cytochrome P450 family 2C
","Nuclear hormone receptor subfamily 1 group A","Metallo protease MAE clan","Cytochrome P450 family 1A","Neurotransmitter receptor (family C GPCR)","Cytochrome P450 2C19","Nuclear hormone receptor su
bfamily 1 group A member 2","Metallo protease M34 family","Cytochrome P450 1A1","Metabotropic glutamate receptor"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Chromatin modifying enzymes","Eicosanoid turnover","Cytochrome P450","Nuclear hormone receptors","2.7.1.40 Pyruvate kinases","G protein-c
oupled receptors","Ionotropic glutamate receptors","1.14.11.- Histone demethylases",Lipoxygenases,"CYP2 family: drug metabolising subset","1A. Thyroid hormone receptors","Prostaglandin synthases","2.1
.1.43 Histone methyltransferases (HMTs)","CYP1 family","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Neuronal System","DNA Repair",Metabolism,"Metabolism of proteins",Disease,"Gene expression (Transcription)","Signal Transduction","Transmission across Chemical Synapses","DNA Double-Strand Break Rep
air","Metabolism of lipids","Post-translational protein modification","Metabolism of amino acids and derivatives","Biological oxidations","Infectious disease","RNA Polymerase II Transcription","Metabo
lism of carbohydrates","Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPM
s)","Sphingolipid metabolism","Asparagine N-linked glycosylation","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds",SUMOylation,"Uptake and actions of bacterial toxins"
,"Homology Directed Repair","Generic Transcription Pathway","Glucose metabolism","GPCR downstream signalling","Activation of NMDA receptors and postsynaptic events","Glutamate binding","activation of 
AMPA receptors and synaptic plasticity","Activation of kainate receptors upon glutamate binding","Biosynthesis of DPA-derived SPMs","Glycosphingolipid metabolism","Transport to the Golgi and subsequen
t modification","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Uptake and function of anthrax toxins","Ethanol oxidation","Biosynthesis of DHA-derived SPMs
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX1",Glycolysis,"G alpha (i) signalling events","Post NMDA receptor activation events",
"Trafficking of AMPA receptors","Ionotropic activity of kainate receptors","Biosynthesis of DPAn-3 SPMs","ER to Golgi Anterograde Transport",Xenobiotics,"SUMOylation of intracellular receptors","Biosy
nthesis of D-series resolvins","HDR through Homologous Recombination (HRR)","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Long-term potentiation","Traffickin
g of GluR2-containing AMPA receptors","Activation of Ca-permeable Kainate Receptor","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Cargo concentra
tion in the ER","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Presynaptic phase of homologous DNA pairing and stra
nd exchange"}

> <broad_targets>
{GRIA1,GRIA2,GRIA3,GRIA4,GRIK1,GRIN1,GRIN2A,GRIN2B}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{nbqx,118876-58-7,118876587,"FG 9202","2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline","2,3Dioxo6nitro7sulfamoylbenzo(f)quinoxaline","2,3-Dihydroxy-6-nitro-7-sulfamoyl-benzo(f)quinoxaline","2,3Dihyd
roxy6nitro7sulfamoylbenzo(f)quinoxaline","NBQX (free form)","6-Nitro-7-sulfamoylbenzo(f)quinoxaline-2,3-dione","6Nitro7sulfamoylbenzo(f)quinoxaline2,3dione",CHEMBL222519,CHEBI:31073,1188,T4113,"NBQX d
isodium salt"}

> <pdid>
PD022011

> <targets>
{AMPA}

> <classes>
{Neuroscience}

> <pubchem_cids>
{3272524}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 24  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
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -4.6065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -4.1845   -1.4996    0.0000 C   0  0
   -4.8540   -0.7568    0.0000 F   0  0
   -4.6478   -2.9263    0.0000 F   0  0
   -5.6516   -1.8120    0.0000 F   0  0
   -1.7034   -2.3121    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 C   0  0
   -1.2993    3.7504    0.0000 C   0  0
   -0.0007    4.5008    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
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 11 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15152

> <plate>
PLATE 011

> <well>
B6

> <supplier_cmpd_name>
rac-BHFF

> <ctcr_id>
12446

> <supplier_cmpd_id>
.

> <smiles>
CC(C)(C)c1cc(c2c(c1)C(C(=O)O2)(C(F)(F)F)O)C(C)(C)C

> <pd_targets>
{GABBR1,GABBR2,KCTD12,KCTD16,KCTD8}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","GABA-B receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","GABA<sub>B</sub> receptors"}

> <pathway_reactome>
{}

> <broad_targets>
{GABBR1}

> <broad_moa>
{"GABA receptor positive allosteric modulator"}

> <synonyms>
{ACBHF,"RAC BHFF",123557-91-5,123557915,BHFF,rac-BHFF,racBHFF,CHEMBL2322946,ACMC-20emwz,ACMC20emwz,SCHEMBL2371840,GTPL10267,DTXSID50402030,"rac BHFF, >=98 (HPLC)","5,7-ditert-butyl-3-hydroxy-3-(triflu
oromethyl)-1-benzofuran-2-one","5,7ditertbutyl3hydroxy3(trifluoromethyl)1benzofuran2one",BDBM50427614,STK770129,AKOS001738667,CCG-22,CCG22,T4176}

> <pdid>
PD038600

> <targets>
{GABAB}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{4332683}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 14 14  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
    0.0000   -3.0000    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
    3.7990    1.5001    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  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_L2600_Neuronal signaling compound library

> <id>
15153

> <plate>
PLATE 011

> <well>
B7

> <supplier_cmpd_name>
MPTP-hydrochloride

> <ctcr_id>
12142

> <supplier_cmpd_id>
.

> <smiles>
C1CC(=CCN1C)c1ccccc1.Cl

> <pd_targets>
{SLC18A2,MAOB}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Oxidoreductase,"SLC superfamily of solute carriers","SLC18 family of vesicular amine transporters"}

> <pathway_chembl>
{Transporters,Enzymes,"SLC superfamily of solute carriers","Catecholamine turnover","SLC18 family of vesicular amine transporters"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Transmission across Chemical Synapses","Biological oxidations","Neurotransmitter release cycle","Phase I - Functionalization of compounds","Dopamine Neurotransmitter Rel
ease Cycle","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PTPHYDROCHLORID,23007-85-4,23007854,"MPTP hydrochloride","1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine Hydrochloride","1Methyl4phenyl1,2,3,6tetrahydropyridine Hydrochloride","MPTP (hydrochloride)","M
PTP HCl","Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl-, hydrochloride","Pyridine, 1,2,3,6tetrahydro1methyl4phenyl, hydrochloride",UNII-5O1K9K2EZM,UNII5O1K9K2EZM,5O1K9K2EZM,1-Methyl-4-pheny,1Methyl4
pheny,T4081,MPTP-hydrochloride}

> <pdid>
PD033593

> <targets>
{Dopamine,Apoptosis,Dopamine Receptor}

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

> <pubchem_cids>
{161406}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 31  0  0  0  0            999 V2000
    2.5930   -4.5039    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
   -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
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.4854   -8.2648    0.0000 C   0  0
   -6.4833   -9.7657    0.0000 N   0  0
   -7.7815  -10.5188    0.0000 C   0  0
   -9.0818   -9.7710    0.0000 S   0  0
   -7.7793  -12.0196    0.0000 N   0  0
   -9.0775  -12.7727    0.0000 C   0  0
   -9.0776  -14.2727    0.0000 C   0  0
  -10.3766  -15.0227    0.0000 C   0  0
  -11.6757  -14.2728    0.0000 C   0  0
  -11.6757  -12.7728    0.0000 C   0  0
  -10.3767  -12.0227    0.0000 C   0  0
  -12.9740  -12.0197    0.0000 N   0  0
  -12.9719  -10.5189    0.0000 C   0  0
  -12.9698   -9.0189    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  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  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  1  0
 16 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 21  1  0
 25 27  1  0
 27 28  2  0
 28 29  2  0
  8 30  2  0
 30  4  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15154

> <plate>
PLATE 011

> <well>
B8

> <supplier_cmpd_name>
MRS 2578

> <ctcr_id>
5483

> <supplier_cmpd_id>
.

> <smiles>
S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cccc(c2)N=C=S)c1

> <pd_targets>
{MAPT,KMT2A,MEN1,CYP3A4,ALDH1A1,P2RY6,ALOX15}

> <pathway_gtopdb>
{"Other cytosolic protein","Epigenetic regulator",Enzyme,"Membrane receptor",Reader,"Cytochrome P450",Oxidoreductase,"Family A G protein-coupled receptor",Bromodomain,"Cytochrome P450 family 3","Small
 molecule receptor (family A GPCR)","Cytochrome P450 family 3A","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 3A4","Purine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","CYP3 family","P2Y receptors",Lipoxygenases}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction","Transmission across Chemical Synapses","Metabolism of lipids","Biological oxidations","Signaling by GPCR","Neurotransmitter receptors and postsynap
tic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","GPCR ligand binding","Activation of NMDA receptors and postsynaptic eve
nts","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DPA-derived SPMs","Post NMDA receptor activation events","Biosynthesis of maresins",
"Nucleotide-like (purinergic) receptors","Biosynthesis of DPAn-3 SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","P2Y receptors","Biosynthesis of DPAn-3-derived pro
tectins and resolvins"}

> <broad_targets>
{P2RY6}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{"MRS 2578",711019-86-2,711019862,MRS-2578,MRS2578,"1,1'-(butane-1,4-diyl)bis(3-(3-isothiocyanatophenyl)thiourea)","1,1'(butane1,4diyl)bis(3(3isothiocyanatophenyl)thiourea)","1,4-Di(3-(3-isothiocyanat
ophenyl)thioureido)butane","1,4Di(3(3isothiocyanatophenyl)thioureido)butane",CHEMBL1321988,C20H20N6S4,GTPL1753,SCHEMBL17644288,DTXSID90582027,BCPP000156,HMS3651B19,HMS37,T6172,S2855}

> <pdid>
PD010547

> <targets>
{P2 Receptor,Apoptosis,P2Y Receptor}

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

> <pubchem_cids>
{16078986}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15155

> <plate>
PLATE 011

> <well>
B9

> <supplier_cmpd_name>
PF-04457845

> <ctcr_id>
11849

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 24 26  0  0  1  0            999 V2000
    6.4964    0.7591    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8055   -2.9887    0.0000 C   0  0
    9.1071   -3.7343    0.0000 C   0  0
   10.4036   -2.9798    0.0000 C   0  0
   10.3985   -1.4799    0.0000 C   0  0
    9.0969   -0.7343    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8933    0.7554    0.0000 N   0  0
    2.5912    1.5016    0.0000 C   0  0
    1.2898    2.2475    0.0000 N   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
    0.0000   -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 N   0  0
  2  1  1  1
  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
  2  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  3  0
 10 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 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15156

> <plate>
PLATE 011

> <well>
B10

> <supplier_cmpd_name>
A-804598

> <ctcr_id>
13030

> <supplier_cmpd_id>
.

> <smiles>
C[C@@H](c1ccccc1)N=C(NC#N)Nc1cccc2c1cccn2

> <pd_targets>
{P2RX7}

> <pathway_gtopdb>
{"Ion channel","Ligand-gated ion channel","P2X receptor"}

> <pathway_chembl>
{"Ion channels","Ligand-gated ion channels","P2X receptors"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{80459,1125758-85-1,1125758851,A-804598,A804598,"A 804598",CHEMBL1628690,N-cyano-N''-((1s)-1-phenylethyl)-N'-5-quinolinyl-guanidine,NcyanoN''((1s)1phenylethyl)N'5quinolinylguanidine,1-cyano-2-((1S)-1-
phenylethyl)-3-quinolin-5-ylguanidine,1cyano2((1S)1phenylethyl)3quinolin5ylguanidine,CHEMBL574539,GTPL4121,AOB1737,HMS3886P12,BCP19303,EX-A1153,EXA1153,BDBM50237707,BDBM,T3639}

> <pdid>
PD003331

> <targets>
{P2X7,P2X Receptor}

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

> <pubchem_cids>
{53325874}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 22 22  0  0  1  0            999 V2000
    8.1484   -1.5012    0.0000 Cl  0  5
    3.1476   -0.7184    0.0000 C   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
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.9852    2.6764    0.0000 Cl  0  0
   -4.2194    0.1937    0.0000 C   0  0
   -5.6528   -0.2484    0.0000 O   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  2  0  0  0
    0.7500   -1.5574    0.0000 C   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -0.4925   -4.1079    0.0000 C   0  0
   -1.0733   -5.4909    0.0000 C   0  0
   -2.5615   -5.6793    0.0000 C   0  0
   -3.4687   -4.4848    0.0000 C   0  0
   -2.8879   -3.1018    0.0000 C   0  0
    5.6484   -1.5012    0.0000 H   0  3
  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  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  6  1  0
 13 14  1  0
 14 15  1  0
 15  3  1  0
 14 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15157

> <plate>
PLATE 011

> <well>
B11

> <supplier_cmpd_name>
SCH 23390 hydrochloride

> <ctcr_id>
4429

> <supplier_cmpd_id>
.

> <smiles>
[Cl-].CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3ccccc3.[H+]

> <pd_targets>
{MAPK1,LMNA,DRD5,DRD2,ADCY2,KCNJ6,NFO,KCNJ4,NFKB1,TSHR,THPO,CYP1A2,CYP2D6,CHRM1,HSD17B10,CYP3A4,ALOX15,HTR2A,KMT2A,MEN1,LEF,HTR2C,HTR2B,SIGMAR1,DRD3,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Kinase,"Family A G protein-coupled receptor",Lyase,"Protein Kinase","Small molecule receptor (family A GPCR)","CMGC protein kinase group","Monoamine
 receptor","CMGC protein kinase MAPK family","Dopamine receptor","CMGC protein kinase ERK1","Ion channel","Voltage-gated ion channel",Hydrolase,"Potassium channels","Inwardly rectifying potassium chan
nel","Other cytosolic protein","Unclassified protein","Cytochrome P450",Oxidoreductase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 
3","Glycohormone receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 1A1","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P450 3A4
","Epigenetic regulator",Reader,Protease,Bromodomain,"Metallo protease","Metallo protease MAE clan","Serotonin receptor","Metallo protease M34 family","Cytochrome P450 family 2C","Cytochrome P450 2C19
"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cyclic nucleotide turnover/signalling","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Dopamine receptors","Adenylyl cyclases 
(ACs)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Ion channels","Voltage-gated ion channels","Potassium channels","Inwardly rectifying potassium channels","Cytochrome P450","Gl
ycoprotein hormone receptors","CYP1 family","CYP2 family: drug metabolising subset","Acetylcholine receptors (muscarinic)","CYP3 family","Other protein targets","Eicosanoid turnover","Sigma receptors"
,Lipoxygenases,"5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Disease,"Signal Transduction","Neuronal System","Innate Immune System",Mitotic,"Infectious disease","Signaling by GPCR","Transmission across Chemical Synapses","Toll-like
 Receptor Cascades","M Phase","Leishmania infection","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Toll Like Receptor 5 (TLR5) Cascade","Mitotic Metaphase an
d Anaphase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","GABA receptor activation","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","Anti-inflammato
ry response favouring Leishmania parasite infection","Amine ligand-binding receptors","GABA B receptor activation","MAP kinase activation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inf
lammatory cytokines production","Dopamine receptors","Activation of GABAB receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Adenylate
 cyclase inhibitory pathway","ERK/MAPK targets","ERKs are inactivated","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits",Hemostasis,Metabolism,"Cytokine Signaling in Immune system"
,"Platelet activation","signaling and aggregation","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Signaling by Interleukins","Platelet Aggregation (Plug Fo
rmation)","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Interleukin-1 family signaling","Cytochrome P45
0 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Interleukin-1 signaling",Xenobiotics,"Biosynthesis of maresins","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be
 N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Uptake and actions of bacterial toxins","SARS-CoV Infections","
Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Potential therapeutics for SARS","Biosynthesis of DPAn-3 SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Ser
otonin receptors"}

> <broad_targets>
{DRD1,DRD5}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{125941-87-9,125941879,"SCH 23390 HYDROCHLORIDE","SCH-23390 hydrochloride","SCH23390 hydrochloride","R(+)-SCH-23390 hydrochloride","R(+)SCH23390 hydrochloride",UNII-4S8T3E2F4Z,UNII4S8T3E2F4Z,"(R)-(+)-
Sch 23390 Hydrochloride","(R)(+)Sch 23390 Hydrochloride","SCH23390 HCl",4S8T3E2F4Z,"125941-87-9 (HCl)","125941879 (HCl)","SCH-23390 (hydrochlor","SCH23390 (hydrochlor",SAM001247098,CPD000326935}

> <pdid>
PD047114

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11957535}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 38 41  0  0  1  0            999 V2000
    4.1056    5.4964    0.0000 O   0  0
    2.6389    5.1816    0.0000 C   0  0
    2.1784    3.7532    0.0000 O   0  0
    3.1845    2.6395    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 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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
    3.3339   -2.5831    0.0000 C   0  0
    4.8257   -2.7399    0.0000 C   0  0
    5.7073   -1.5264    0.0000 C   0  0
    5.0972   -0.1560    0.0000 C   0  0
    1.6329    6.2953    0.0000 N   0  0
    2.0934    7.7237    0.0000 C   0  0  1  0  0  0
    3.5602    8.0417    0.0000 C   0  0
    4.0188    9.4698    0.0000 C   0  0
    4.5680    6.9307    0.0000 C   0  0
    1.0873    8.8374    0.0000 C   0  0
    1.5478   10.2658    0.0000 N   0  0
    0.5417   11.3795    0.0000 C   0  0  1  0  0  0
   -0.9249   11.0647    0.0000 C   0  0
    1.0023   12.8079    0.0000 C   0  0
   -0.0038   13.9216    0.0000 N   0  0
    0.4567   15.3500    0.0000 C   0  0
   -0.5472   16.4646    0.0000 C   0  0
   -0.0840   17.8913    0.0000 C   0  0
    1.3831   18.2035    0.0000 C   0  0
    1.8495   19.6300    0.0000 C   0  0
    3.3171   19.9402    0.0000 O   0  0
    2.3871   17.0890    0.0000 C   0  0
    1.9239   15.6623    0.0000 C   0  0
    2.4689   13.1227    0.0000 O   0  0
   -0.3793    8.5226    0.0000 O   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  3
  7  8  1  0
  8  9  2  3
  9  5  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
  7 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17  6  1  0
  2 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 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 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  3
 36 29  1  0
 27 37  2  0
 23 38  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15158

> <plate>
PLATE 011

> <well>
C2

> <supplier_cmpd_name>
Fmoc-Val-Ala-PAB

> <ctcr_id>
13685

> <supplier_cmpd_id>
.

> <smiles>
O=C(OCC1C2=C(C3=C1C=CC=C3)C=CC=C2)N[C@@H](C(C)C)C(N[C@@H](C)C(NC4=CC=C(CO)C=C4)=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MOCVALALAPA,Fmoc-Val-Ala-PAB,FmocValAlaPAB,1394238-91-5,1394238915,SCHEMBL16285132,EX-A2596,EXA2596,MFCD28557282,AKOS030212118,ZINC218897760,BS-15364,BS15364,DS-016056,DS016056,S0091,T4286}

> <pdid>
PD086854

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{100029287}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 30 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  2  0  0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 N   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 O   0  0
    2.6109    7.4996    0.0000 C   0  0
    3.9117    8.2482    0.0000 C   0  0
    3.9170    9.7482    0.0000 C   0  0
    5.2186   10.4937    0.0000 C   0  0
    6.5150    9.7392    0.0000 C   0  0
    6.5098    8.2392    0.0000 C   0  0
    5.2082    7.4937    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
   -1.8481   -5.2205    0.0000 C   0  0
   -3.3481   -5.2205    0.0000 N   0  0
   -4.2033   -6.4528    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -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
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  4 17  1  0
 18 17  1  1
 18 19  1  0
 19  2  1  0
 19 20  1  6
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 18  1  0
 29 30  2  0
 30 21  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15159

> <plate>
PLATE 011

> <well>
C3

> <supplier_cmpd_name>
Metergoline

> <ctcr_id>
5377

> <supplier_cmpd_id>
.

> <smiles>
CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45

> <pd_targets>
{RORC,CYP3A4,MAPT,KMT2A,MEN1,HTR1B,KDM4E,LMNA,HTR1D,HTR1E,HTR1F,HTR7,HTR6,PMP22,MAPK1,GNAI1,RGS12,THPO,HTR1A,HTR2A,HTR2B,HTR5A,ALD,ADRA1A,CHRM1,GAA,ADRA1B,HTR4,USP2,HTR2C,NFO,FFP,BLM,TP53,HTR5B,ALDH1A
1,GMNN,PYK,ADRA2C,SLC6A2,HRH2,ADRA1D,ADRA2A,DRD3,HRH1,SLC6A4,MTOR,ACHE,CYP2D6,SLC6A3,DRD2,TACR2,ADRA2B,SCN2A}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Membrane receptor","Other nuclear protein","Unclassified protein",Transporter,"Ion channel","Nuclear receptor","Cytochr
ome P450",Reader,"Family A G protein-coupled receptor",Eraser,Kinase,Hydrolase,Protease,Transferase,Oxidoreductase,"Electrochemical transporter","Voltage-gated ion channel","Nuclear hormone receptor s
ubfamily 1","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (family A GPCR)","Lysine demethylase","Protein Kinase","Cysteine protease","SLC superfamily of solute carriers","Cytochrome 
P450 family 2","Peptide receptor (family A GPCR)","Voltage-gated sodium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Monoamine receptor","Jumonji domain-contain
ing","CMGC protein kinase group","Cysteine protease CA clan","SLC06 neurotransmitter transporter family","Atypical protein kinase group","Cytochrome P450 family 2D","Short peptide receptor (family A G
PCR)","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Serotonin receptor","CMGC protein kinase MAPK family","Adrenergic receptor","Acetylcholine receptor","Cysteine prot
ease C19 family","Histamine receptor","Dopamine receptor","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Neurokinin receptor","CMGC protein kinase ERK1","Atypical protein kinase FRAP sub
family"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","3.2.1.- Glycosidases","
Peptidases and proteinases","SLC superfamily of solute carriers","Acetylcholine turnover","Voltage-gated ion channels","1F. Retinoic acid-related orphans","CYP3 family","5-Hydroxytryptamine receptors"
,"1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Adrenoceptors,"Acetylcholine receptors (muscarinic)","CA: Cysteine (C) Peptidases","SLC6 neurotransmitter transporter 
family","Histamine receptors","Dopamine receptors",Atypical,"CYP2 family: drug metabolising subset","Tachykinin receptors","Voltage-gated sodium channels","Mitogen-activated protein kinases (MAP kinas
es)","C19: Ubiquitin-specific protease","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System","Signal Transduction","Cell Cycle",Disease,"Developmental Biology","Immune System",Hemostasis,"DNA Repair","RNA Polymerase II Transcript
ion","Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR",Mitotic,"Infectious disease","Nervous system development","Innate Immune System","Platelet activation","signalin
g and aggregation","Diseases of metabolism","DNA Double-Strand Break Repair","Cell Cycle Checkpoints","Biological oxidations","Disorders of transmembrane transporters","Generic Transcription Pathway",
"Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","M Phase","Leishmania infection","EGR2 and SOX10-med
iated initiation of Schwann cell myelination","Toll-like Receptor Cascades","Platelet Aggregation (Plug Formation)","Diseases of carbohydrate metabolism","Homology Directed Repair","G1/S DNA Damage Ch
eckpoints","Phase I - Functionalization of compounds","Mitotic G1 phase and G1/S transition","SLC transporter disorders","Neurotransmitter clearance","Phospholipid metabolism","Axon guidance","Transcr
iptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase","Leishma
nia parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Glycogen storage diseases","Transcriptional Regulation by TP53","HDR through Homologous Recombination (HRR) or Single Strand An
nealing (SSA)","p53-Dependent G1/S DNA damage checkpoint","Ethanol oxidation","G1/S Transition","Defective SLC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Gl
ycerophospholipid biosynthesis","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","L1CAM interactions","RUNX3 Regulates Immune Response a
nd Cell Migration","Biosynthesis of maresins","Post NMDA receptor activation events","Amine ligand-binding receptors","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infec
tion","MyD88 cascade initiated on plasma membrane","Glycogen storage disease type II (GAA)","Regulation of TP53 Activity","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Resp
onse","Activation of the pre-replicative complex","Synthesis of PC",Xenobiotics,"Peptide ligand-binding receptors","Interaction between L1 and Ankyrins","Biosynthesis of maresin-like SPMs","Activation
 of AMPK downstream of NMDARs","Serotonin receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation",Adrenoceptors,"Muscarinic acet
ylcholine receptors","Regulation of TP53 Expression and Degradation","Homologous DNA Pairing and Strand Exchange","Stabilization of p53","Dopamine receptors","Histamine receptors","CYP2E1 reactions","
Tachykinin receptors bind tachykinins","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Presynaptic phase of h
omologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR5A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor agonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW36,metergoline,Liserdol,Metergolin,17692-51-2,17692512,Metergolina,Metergolinum,C25H29N3O2,1-Methyl-N-carbobenzyloxydihydro-D-lysergamin,1MethylNcarbobenzyloxydihydroDlysergamin,"FI 6337",Mether
goline,MLS000069437,UNII-1501393LY5,UNII1501393LY5,1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline,1Methyl8betacarbobenzyloxyaminomethyl10alphaergoline,(+)-N-,(+)N,T4008,Prestw-364,Metergo
line}

> <pdid>
PD001999

> <targets>
{5-HT Receptor,Dopamine Receptor,Sodium Channel}

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

> <pubchem_cids>
{28693}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 35 36  0  0  1  0            999 V2000
    5.1830  -10.5134    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0  1  0  0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5880   -7.5031    0.0000 C   0  0
    3.8794   -9.7572    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  1  0  0  0
    5.1937   -3.0093    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 C   0  0
    0.0000    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
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
    1.2948   -3.7516    0.0000 O   0  0
    6.4897   -5.2632    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3737  -15.0265    0.0000 C   0  0
   10.3716  -16.5273    0.0000 N   0  0
   11.5821  -17.3914    0.0000 C   0  0
   11.1136  -18.8163    0.0000 C   0  0
    9.6136  -18.8111    0.0000 C   0  0
    9.1550  -17.3830    0.0000 C   0  0
    7.7329  -16.9060    0.0000 O   0  0
   13.0075  -16.9243    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  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 16  2  3
 14 17  2  3
 17 18  1  0
 18 19  2  3
 19 16  1  0
 19 20  1  0
 20 21  1  0
 12 22  2  0
  8 23  2  0
  2 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  2  3
 32 33  1  0
 33 29  1  0
 33 34  2  0
 30 35  2  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15160

> <plate>
PLATE 011

> <well>
C4

> <supplier_cmpd_name>
Mc-Val-Ala-PAB

> <ctcr_id>
13686

> <supplier_cmpd_id>
.

> <smiles>
O=C(N[C@@H](C(C)C)C(N[C@@H](C)C(NC(C=C1)=CC=C1CO)=O)=O)CCCCCN2C(C=CC2=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CVALALAPA,Mc-Val-Ala-PAB,McValAlaPAB,Mc-?Val-?Ala-?PAB,Mc?Val?Ala?PAB,1870916-87-2,1870916872,SCHEMBL21073942,MFCD32063500,ZINC218897313,BS-15732,BS15732,HY-126364,HY126364,CS-0103020,CS0103020,T4289
}

> <pdid>
PD086833

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{100029273}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 19 15  0  0  1  0            999 V2000
   16.3933   -1.8789    0.0000 O   0  0
   13.8933   -1.8789    0.0000 Cl  0  5
   11.3933   -1.8789    0.0000 Cl  0  5
    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 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
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.8933   -1.8789    0.0000 H   0  3
    6.3933   -1.8789    0.0000 H   0  3
  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  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 11  2  0
 16 17  1  0
 17  8  1  0
M  CHG  4   2  -1   3  -1  18   1  19   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15161

> <plate>
PLATE 011

> <well>
C5

> <supplier_cmpd_name>
Pramipexole 2HCl Monohydrate

> <ctcr_id>
7576

> <supplier_cmpd_id>
.

> <smiles>
O.[Cl-].[Cl-].CCCN[C@H]1CCc2nc(N)sc2C1.[H+].[H+]

> <pd_targets>
{DRD3,DRD2,SIGMAR1,DRD4,DRD1,DRD5,HTR1A,ADRA2A,HTR2A,HTR7,ADRA2C,HRH2,ADRB2,HTR1B,ADRA2B}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic receptor","Histamine rece
ptor"}

> <pathway_chembl>
{Receptors,"Other protein targets","G protein-coupled receptors","Sigma receptors","Dopamine receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","SARS-CoV Infections","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Potential therapeutic
s for SARS","Leishmania parasite growth and survival","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","Serotonin receptors",A
drenoceptors,"ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR1B,HTR1D,HTR2A,HTR2B,HTR2C}

> <broad_moa>
{"dopamine receptor agonist"}

> <synonyms>
{"Pramipexole dihydrochloride monohydrate",191217-81-9,191217819,Mirapex,"PRAMIPEXOLE HYDROCHLORIDE",UNII-3D867NP06J,UNII3D867NP06J,"Pramipexole hydrochloride hydrate",BI-Sifrol,BISifrol,"Pramipexole 
dihydrochloride hydrate",SND919CL2Y,CHEBI:51147,3D867NP06J,PNU-98528E,PNU98528E,"Pramipexole (",S2011,"Pramipexole 2HCl Monohydrate"}

> <pdid>
PD002907

> <targets>
{"Dopamine Receptor"}

> <classes>
{}

> <pubchem_cids>
{166589,91827764}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15162

> <plate>
PLATE 011

> <well>
C6

> <supplier_cmpd_name>
LTI-291

> <ctcr_id>
11857

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 26 29  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
   -0.3115    2.9665    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5533    4.4223    0.0000 O   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8813    1.4408    0.0000 C   0  0
   -4.9619    2.4739    0.0000 C   0  0
   -6.4015    2.0523    0.0000 C   0  0
   -6.7561    0.5949    0.0000 N   0  0
   -8.1956    0.1701    0.0000 C   0  0
   -8.5484   -1.2886    0.0000 C   0  0
   -9.9865   -1.7153    0.0000 C   0  0
  -10.3362   -3.1739    0.0000 C   0  0
   -9.2477   -4.2061    0.0000 C   0  0
   -9.5974   -5.6648    0.0000 Cl  0  0
   -7.8097   -3.7796    0.0000 C   0  0
   -7.4600   -2.3209    0.0000 C   0  0
   -5.6713   -0.4410    0.0000 C   0  0
   -4.2318   -0.0195    0.0000 C   0  0
   -1.2990    0.7500    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  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  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
 17 19  1  0
 19 20  2  0
 20 14  1  0
 12 21  1  0
 21 22  1  0
 22  9  1  0
  8 23  1  0
 23  4  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15163

> <plate>
PLATE 011

> <well>
C7

> <supplier_cmpd_name>
SR17018

> <ctcr_id>
12658

> <supplier_cmpd_id>
.

> <smiles>
Clc3cc4NC(=O)N(C2CCN(Cc1ccc(Cl)cc1)CC2)c4cc3Cl

> <pd_targets>
{OPRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","G-protein activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SR17018,2134602-45-0,2134602450,SR-17018,CHEMBL4452384,SCHEMBL19358790,BCP29030,EX-A1860,EXA1860,BDBM50518035,"SR 17018",HY-111454,HY111454,CS-0040938,CS0040938,"SR-17018; SR 17018","SR17018; SR 1701
8",A16902,ClC1=CC=C(CN2CCC(CC2)N2C(NC3=C2C=C(C(=C3)Cl)Cl)=O)C=C1,T4407}

> <pdid>
PD085568

> <targets>
{"¦Ì-opioid receptor"}

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

> <pubchem_cids>
{130431397}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 20 22  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
   -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 C   0  0
    0.6924   -4.0811    0.0000 I   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
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  2  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -3.9177    1.2205    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  2  0
  9 10  1  0
  9 11  1  0
 11  2  1  0
 11  6  2  0
 12  7  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  6
 17 19  1  0
 19 12  1  0
 19 20  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15164

> <plate>
PLATE 011

> <well>
C8

> <supplier_cmpd_name>
5-Iodotubercidin

> <ctcr_id>
7696

> <supplier_cmpd_id>
.

> <smiles>
Nc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO)[C@H](O)C3O

> <pd_targets>
{ADK,MAPK1,ADOK,DOT1L}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transferase,Kinase,Writer,"Protein Kinase","Protein methyltransferase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Adenosine turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2.1.1.43 Histone methyltransferases (HMTs)","Mitogen-activated prote
in kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Chromatin organization","Metabolism of nucleotides","Innate Immune System","Chromatin modifying enzymes","Nucleotide salvage","Toll-like Receptor Cascades","PKMTs methylat
e histone lysines","Purine salvage","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","E
RK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NSC 113939",5-ITu,5ITu,7-Deaza-7-iodoadenosine,7Deaza7iodoadenosine,SCHEMBL12618424,HMS3229H07,HMS3403M09,HMS3886B10,"4-Amino-5-iodo-7-(beta-D-ribofuranosyl)pyrrolo(2,3-d)pyrimidine","4Amino5iodo7(b
etaDribofuranosyl)pyrrolo(2,3d)pyrimidine",s8314,CCG-268549,CCG268549,W-202018,W202018,S8314,"EMD 407900",5-Iodotubercidin,407900}

> <pdid>
PD005972

> <targets>
{5-Iodotubercidin,"adenosine receptor"}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{16760523}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    2.1885    3.7539    0.0000 O   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 C   0  0
    5.1065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    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 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
    4.6588    2.9478    0.0000 O   0  0
    5.1253    4.3743    0.0000 C   0  0
    6.5929    4.6844    0.0000 C   0  0
    9.0937   -0.6597    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  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  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 11 19  1  0
 19  7  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15165

> <plate>
PLATE 011

> <well>
C9

> <supplier_cmpd_name>
Tinoridine hydrochloride

> <ctcr_id>
11282

> <supplier_cmpd_id>
.

> <smiles>
O=C(C1=C(N)SC2=C1CCN(CC3=CC=CC=C3)C2)OCC.Cl

> <pd_targets>
{FFP,MAPT,ALD,LMNA,KMT2A,MEN1,ADORA1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Other nuclear protein","Epigenetic regulator","Membrane receptor",Transferase,Protease,Reader,"Family A G protein-coupled receptor","Cysteine protease",Bromodomain,"
Small molecule receptor (family A GPCR)","Cysteine protease CA clan","Nucleotide-like receptor (family A GPCR)","Cysteine protease C1A family","Adenosine receptor"}

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

> <pathway_reactome>
{"Neuronal System","Cell Cycle","Signal Transduction","Transmission across Chemical Synapses",Mitotic,"Signaling by GPCR","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","G
PCR ligand binding","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","Post NMDA receptor activation events","Mitotic Anaph
ase","Nucleotide-like (purinergic) receptors","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"tinoridine hydrochloride","Tinoridine HCl",25913-34-2,25913342,"Y-3642 hydrochloride","Y3642 hydrochloride",Nonflamin,UNII-05IIB89IVA,UNII05IIB89IVA,05IIB89IVA,"25913-34-2 (HCl)","25913342 (HCl)","T
inoridine hydrochloride (JAN)",24237-55-6,24237556,Dimaten,"EINECS 247-342-9","EINECS 2473429",Tropisetron/,"EINECS 24",T4313,"Tinoridine hydrochloride"}

> <pdid>
PD014116

> <targets>
{COX,Glutathione Peroxidase}

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

> <pubchem_cids>
{134896}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

  5  5  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 O   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 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  1  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15166

> <plate>
PLATE 011

> <well>
C10

> <supplier_cmpd_name>
Isoxazole

> <ctcr_id>
12019

> <supplier_cmpd_id>
.

> <smiles>
O1C=CC=N1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ISOXAZOLE,288-14-2,288142,"1,2-oxazole","1,2oxazole",1-Oxa-2-azacyclopentadiene,1Oxa2azacyclopentadiene,Isooxazole,UNII-00SRW0M6PW,UNII00SRW0M6PW,"Isoxazole, 99",MFCD00003149,00SRW0M6PW,CHEBI:35595,I
soxazoles,"EINECS 206-018-7","EINECS 2060187","NSC 137774",PubChem8623,ACMC-209h4x,ACMC209h4x,CHEMBL13257,DTXSID7059775,STR08895,ZINC,T7500,Isoxazole}

> <pdid>
PD098868

> <targets>
{AChR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{9254}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 32 35  0  0  0  0            999 V2000
   -1.3047   -5.2439    0.0000 Cl  0  0
   -0.0080   -5.9979    0.0000 C   0  0
    1.2934   -5.2520    0.0000 C   0  0
    2.5902   -6.0059    0.0000 C   0  0
    2.5854   -7.5060    0.0000 C   0  0
    3.8813   -8.2632    0.0000 O   0  0
    3.8744   -9.7632    0.0000 C   0  0
    1.2841   -8.2520    0.0000 C   0  0
   -0.0126   -7.4979    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4912   -5.2640    0.0000 C   0  0
    6.4947   -3.7640    0.0000 O   0  0
    7.7894   -6.0171    0.0000 N   0  0
    9.0911   -5.2701    0.0000 C   0  0
   10.3897   -6.0210    0.0000 C   0  0
   11.6892   -5.2718    0.0000 C   0  0
   11.6902   -3.7718    0.0000 C   0  0
   12.8051   -2.7695    0.0000 O   0  0
   12.1959   -1.3988    0.0000 C   0  0
   10.7040   -1.5547    0.0000 O   0  0
   10.3916   -3.0210    0.0000 C   0  0
    9.0921   -3.7702    0.0000 C   0  0
    3.8933   -3.7570    0.0000 S   0  0
    5.1937   -3.0093    0.0000 O   0  0
    5.1912   -4.5090    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5982   -1.5039    0.0000 C   0  0
    1.3007   -0.7512    0.0000 C   0  0
    0.0001   -1.4986    0.0000 C   0  0
   -0.0029   -2.9986    0.0000 C   0  0
    1.2945   -3.7512    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
  5  8  1  0
  8  9  2  0
  9  2  1  0
  4 10  1  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
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  2  0
 23 15  1  0
 10 24  1  0
 24 25  2  0
 24 26  2  0
 24 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_L2600_Neuronal signaling compound library

> <id>
15167

> <plate>
PLATE 011

> <well>
C11

> <supplier_cmpd_name>
LX2343

> <ctcr_id>
13599

> <supplier_cmpd_id>
.

> <smiles>
Clc1cc(c(OC)cc1)N(CC(=O)Nc2ccc3OCOc3c2)S(=O)(=O)c4ccccc4

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{333745-53-2,333745532,LX2343,LX-2343,ZINC656467,BCP28952,EX-A1982,EXA1982,s6503,STK915798,ZB1542,AKOS000594532,MCULE-2133487466,MCULE2133487466,BS-17021,BS17021,"LX 2343; LX-2343","LX 2343; LX2343",H
Y-111383,HY111383,CS-0040305,CS0040305,T4398}

> <pdid>
PD078432

> <targets>
{BACE1,Amyloid-²,Autophagy,Beta-secretase,PI3K}

> <classes>
{Neuroscience,Autophagy,Neuronal Signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{1000980}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 24  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
   -0.3115    2.9665    0.0000 C   0  0
    0.5701    4.1788    0.0000 C   0  0
   -0.0400    5.5491    0.0000 C   0  0
   -1.5318    5.7059    0.0000 C   0  0
   -2.4135    4.4923    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8781    1.4381    0.0000 C   0  0
   -4.3396    0.0100    0.0000 C   0  0
   -5.8056   -0.3074    0.0000 C   0  0
   -6.2639   -1.7357    0.0000 C   0  0
   -5.2561   -2.8467    0.0000 C   0  0
   -3.7901   -2.5294    0.0000 C   0  0
   -3.3318   -1.1011    0.0000 C   0  0
   -1.2990    0.7500    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  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  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  4  2  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15168

> <plate>
PLATE 011

> <well>
D2

> <supplier_cmpd_name>
Mebhydroline

> <ctcr_id>
11365

> <supplier_cmpd_id>
.

> <smiles>
CN3Cc4c1ccccc1n(Cc2ccccc2)c4CC3

> <pd_targets>
{LMNA,CYP2D6,CYP1A2}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 2D6","Cytochrome P450 1
A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"Biological oxidations","M Phase","Phase I - Functionalization of compounds","Mitotic Metaphase and Anaphase","Cytochrome P450 - arranged by substrate type","Mitotic A
naphase",Xenobiotics,"Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{antihistamine}

> <synonyms>
{Mebhydroline,524-81-2,524812,"5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole","5Benzyl2methyl2,3,4,5tetrahydro1Hpyrido(4,3b)indole",UNII-9SUK9B7XVY,UNII9SUK9B7XVY,9SUK9B7XVY,"5-benzyl-2-
methyl-3,4-dihydro-1H-pyrido(4,3-b)indole","5benzyl2methyl3,4dihydro1Hpyrido(4,3b)indole",1H-Pyrido(4,1HPyrido(4,3-b)indole,3b)indole,2,3,4,5-tetrahydro-2-methyl-5-(phenylme,5tetrahydro2methyl5(phenyl
me,T7085}

> <pdid>
PD001894

> <targets>
{"H1 receptor"}

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

> <pubchem_cids>
{22530}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 27 29  0  0  1  0            999 V2000
   -0.0041   -2.9953    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    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 N   0  0
    0.0000    1.5000    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
   -0.3115    2.9665    0.0000 N   0  0
    0.6890    4.0818    0.0000 C   0  0
    0.2237    5.5078    0.0000 C   0  0
    2.1567    3.7722    0.0000 C   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
   -3.8976   -0.7554    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   -6.0071    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
  3  2  1  1
  3  4  1  0
  4  5  1  0
  3  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 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
 17 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15169

> <plate>
PLATE 011

> <well>
D3

> <supplier_cmpd_name>
Aftin-4

> <ctcr_id>
13530

> <supplier_cmpd_id>
.

> <smiles>
CC[C@H](CO)Nc2nc1c(ncn1C(C)C)c(n2)N(C)Cc3ccccc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{866893-90-5,(2R)-2-((6-(BENZYL(METHYL)AMINO)-9-ISOPROPYL-9H-PURIN-2-YL)AMINO)BUTAN-1-OL,(2R)-2-((6-(benzyl(methyl)amino)-9-propan-2-ylpurin-2-yl)amino)butan-1-ol,"Aftin 4",N6-methyl-(R)-roscovitine,A
ftin4,CHEMBL1235702,SCHEMBL19111944,BDBM10909,BCP29117,EX-A4242,DB04776,BS-18191,HY-111267,CS-0034791,Q27095514,R-2-(6-(Benzyl-methyl-amino)-9-isopropyl-9H-purin-2-ylamino)-butan-1-ol,(2R)-2-((6-(Benz
yl(methyl)amino)-9-isopropyl-9H-purin-2-yl)amino)-1-butanol,(R)-2-((6-(benzyl(methyl)amino)-9-isopropyl-9H-purin-2-yl)amino)butan-1-ol,T4364,Aftin-4}

> <pdid>
PD006401

> <targets>
{"¦Ã secretase(A¦Â42)"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{5289296}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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_L2600_Neuronal signaling compound library

> <id>
15170

> <plate>
PLATE 011

> <well>
D4

> <supplier_cmpd_name>
GW0742

> <ctcr_id>
402

> <supplier_cmpd_id>
.

> <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_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 44 44  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
   -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  2  0  0  0
   -3.8964   -0.7545    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 N   0  0
   -7.8003    1.4887    0.0000 C   0  0  2  0  0  0
   -7.8029    2.9887    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 N   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
  -14.2989    0.7273    0.0000 N   0  0
  -14.2963   -0.7727    0.0000 C   0  0
  -15.6002    1.4750    0.0000 C   0  0  1  0  0  0
  -16.8989    0.7228    0.0000 C   0  0
  -18.2002    1.4705    0.0000 C   0  0
  -19.4993    0.7205    0.0000 C   0  0
  -20.7984    1.4705    0.0000 C   0  0
  -20.7984    2.9705    0.0000 C   0  0
  -19.4994    3.7205    0.0000 C   0  0
  -18.2003    2.9706    0.0000 C   0  0
  -15.6059    2.9759    0.0000 C   0  0
  -14.3095    3.7304    0.0000 O   0  0
  -16.9081    3.7222    0.0000 N   0  0
  -16.9138    5.2230    0.0000 C   0  0
  -18.2159    5.9693    0.0000 C   0  0
  -18.2216    7.4692    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0994    2.6103    0.0000 F   0  0
    6.3987    3.3598    0.0000 C   0  0
    6.3987    4.8598    0.0000 F   0  0
    5.0998    4.1101    0.0000 F   0  0
    7.6987    2.6098    0.0000 C   0  0
    8.9980    3.3594    0.0000 O   0  0
    7.6987    1.1098    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  6
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 12 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
 20 22  1  0
 22 23  1  1
 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
 22 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  5 36  1  0
 36 37  2  0
 37  2  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15171

> <plate>
PLATE 011

> <well>
D5

> <supplier_cmpd_name>
DAMGO TFA (78123-71-4(Free base))

> <ctcr_id>
12676

> <supplier_cmpd_id>
.

> <smiles>
Oc2ccc(C[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO)cc2.FC(F)(F)C(=O)O

> <pd_targets>
{OPRM1,OPRD1,OPRK1,NPBWR1,OPRL1,CCKBR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor","Neuropeptide receptor","Cholecystokinin recept
or"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors","Neuropeptide W/neuropeptide B receptors","Cholecystokinin receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","RNA Polymerase II Transcription","GPCR downstream signalling","GPCR ligand binding","Generic Transcription Pathway","G alp
ha (i) signalling events","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","G alpha (q) signalling events","Opioid Signalling","Peptide ligand-binding receptors","MECP2 reg
ulates neuronal receptors and channels","Gastrin-CREB signalling pathway via PKC and MAPK","G-protein activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"DAMGO (TFA)",HY-P0210B,HYP0210B,CS-0102269,CS0102269,T4411,"DAMGO TFA (78123-71-4(Free base))"}

> <pdid>
PD051671

> <targets>
{"¦Ì-opioid receptor"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{16757018}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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 O   0  0
    1.3032    3.7490    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
   -7.8525    1.3572    0.0000 C   0  0
   -8.8524    0.2390    0.0000 C   0  0
  -10.3447    0.3906    0.0000 C   0  0
   -8.0978   -1.0574    0.0000 O   0  0
   -6.6317   -0.7404    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 Cl  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  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
 15 17  1  0
 17 18  1  0
 18 13  2  0
  8 19  1  0
 19 20  2  0
 20  3  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15172

> <plate>
PLATE 011

> <well>
D6

> <supplier_cmpd_name>
PNU-120596

> <ctcr_id>
149

> <supplier_cmpd_id>
.

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

> <pd_targets>
{CHRNA7,KMT2A,MEN1}

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

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

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

> <broad_targets>
{CHRNA7}

> <broad_moa>
{"acetylcholine receptor agonist"}

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

> <pdid>
PD010911

> <targets>
{AChR,nAChR}

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

> <pubchem_cids>
{311434}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 39 40  0  0  0  0            999 V2000
    8.8995    2.2439    0.0000 H   0  3
    6.3995    2.2439    0.0000 Cl  0  5
    3.8976   -0.7500    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8982   -2.2498    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    1.3009   -3.7516    0.0000 O   0  0
    3.8988   -3.7512    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
   -5.2003    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 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6982    3.7390    0.0000 C   0  0
  -12.9973    4.4890    0.0000 O   0  0
  -12.9977    2.9881    0.0000 C   0  0
  -12.9972    1.4881    0.0000 C   0  0
  -14.2960    0.7377    0.0000 C   0  0
  -15.5953    1.4872    0.0000 C   0  0
  -15.5958    2.9872    0.0000 C   0  0
  -14.2970    3.7377    0.0000 C   0  0
  -11.6978    5.2398    0.0000 C   0  0
  -10.3985    5.9894    0.0000 C   0  0
  -10.3981    7.4894    0.0000 C   0  0
  -11.6969    8.2398    0.0000 C   0  0
  -12.9961    7.4902    0.0000 C   0  0
  -12.9966    5.9902    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  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
 12 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
 25 20  1  0
 23 26  1  0
 26 27  1  0
 26 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  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15173

> <plate>
PLATE 011

> <well>
D7

> <supplier_cmpd_name>
Fexofenadine hydrochloride

> <ctcr_id>
3216

> <supplier_cmpd_id>
.

> <smiles>
[H+].[Cl-].CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4

> <pd_targets>
{BLM,HRH1,KCNH2,LMNA,APEX1,HSD17B10,ALOX15}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel","Other nuclear protein","Family A G protein-coupled receptor","Voltage-gated ion channel",Oxidoreductase,"Small molecule receptor (family A GPCR)","Potassium 
channels","Monoamine receptor","Voltage-gated potassium channel","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"G protein-coupled receptors","Voltage-gated ion channels","Eicosanoid turnover","Histamine receptors","Potassium channels",Lipoxygenases,"Voltage-gated potassium cha
nnels"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","Muscle contraction","Cell Cycle",Metabolism,"DNA Double-Strand Break Repair","Signaling by GPCR","Cardiac conduction",Mitotic,"Base Excision Repair","Metabolism of
 amino acids and derivatives","Metabolism of lipids","Homology Directed Repair","GPCR ligand binding","Phase 3 - rapid repolarisation","M Phase","Resolution of Abasic Sites (AP sites)","Branched-chain
 amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)"
,"Mitotic Metaphase and Anaphase","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Biosynthesis of DPA-derived SPMs","HDR through Homologous Recombination (HRR)","Amine 
ligand-binding receptors","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","Biosynthesis of DPAn-3 SPMs","Homologous DNA Pairing and Strand Exchange","Histamine receptors","Nuclear 
Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{HRH1}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{138452-21-8,138452218,"138452 21 8",AKOS015896119,AKOS015896444,A807389,"FEXOFENADINE HYDROCHLORIDE",153439-40-8,153439408,"153439 40 8","FEXOFENADINE HCL",Telfast,"Fexofenidine hydrochloride","MDL 1
6,455A","Fexofenadine (hydr",T1470L,T1470,S3208,SAM002700173,1504179,Prestw-1102,"Fexofenadine hydrochloride","Fexofenadine HCl",CPD000718798}

> <pdid>
PD002734

> <targets>
{"Histamine Receptor"}

> <classes>
{"Neuronal Signaling","nonsedating H1-antihistamine"}

> <pubchem_cids>
{45108248,63002,16417045}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 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
    1.2990    0.7500    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  1  0  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
   -7.8029    2.9887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 N   0  0
  -10.4003    1.4841    0.0000 C   0  0  1  0  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
  -14.3516    0.8585    0.0000 C   0  0
  -15.3553    1.9733    0.0000 C   0  0
  -14.6054    3.2723    0.0000 S   0  0
  -13.1381    2.9604    0.0000 C   0  0
   -3.8995   -0.7554    0.0000 N   0  0
   -5.1983   -1.5058    0.0000 C   0  0
   -2.6005   -1.5054    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
  9  8  1  6
  9 10  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  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15174

> <plate>
PLATE 011

> <well>
D8

> <supplier_cmpd_name>
PZM21

> <ctcr_id>
12655

> <supplier_cmpd_id>
.

> <smiles>
Oc1ccc(cc1)C[C@@H](CNC(=O)N[C@@H](C)Cc2ccsc2)N(C)C

> <pd_targets>
{OPRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor"}

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

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","G-protein activation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PZM21,1997387-43-5,1997387435,PZM-21,CHEMBL4467777,"1997387-43-5 (free base)","1997387435 (free base)",GTPL9286,SCHEMBL18374504,BCP29120,EX-A2811,EXA2811,BDBM50518036,AKOS032960492,ZINC642814910,ACN-
053854,ACN053854,CS-6424,CS6424,DB14030,SB40409,AC-31713,AC31713,HY-101386,HY101386,J3.662.604F,"(S,S)-21 (PMID: 27533032)","(S,S)21 (PMID: 27533032)",Q263,T4386}

> <pdid>
PD046947

> <targets>
{"¦Ì-opioid receptor"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{121596705}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 25 27  0  0  0  0            999 V2000
    5.2004   -2.9933    0.0000 C   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
    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 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
   10.2985    1.1254    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 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 13  1  0
 18  9  1  0
 11 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15175

> <plate>
PLATE 011

> <well>
D9

> <supplier_cmpd_name>
Pipequaline hydrochloride

> <ctcr_id>
12366

> <supplier_cmpd_id>
.

> <smiles>
C1CNCCC1CCC2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pipequaline hydrochloride","Pipequaline HCl",80221-58-5,80221585,"2-Phenyl-4-(2-(4-piperidinyl)ethyl)quinoline monohydrochloride","2Phenyl4(2(4piperidinyl)ethyl)quinoline monohydrochloride",UNII-Q81
XB10I9Z,UNIIQ81XB10I9Z,Q81XB10I9Z,"2-phenyl-4-(2-(piperidin-4-yl)ethyl)quinoline hydrochloride","2phenyl4(2(piperidin4yl)ethyl)quinoline hydrochloride",Quinoline,2-ph,2ph,T4688}

> <pdid>
PD063815

> <targets>
{GABAA}

> <classes>
{"Membrane transporter/Ion channel/Neuroscience"}

> <pubchem_cids>
{3062086}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 21 24  0  0  1  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 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0183    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0  2  0  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
    7.6280   -6.0975    0.0000 N   0  0
    6.6207   -7.2089    0.0000 C   0  0
    5.2523   -6.5943    0.0000 N   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
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  7  5  1  6
  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 10  2  0
 14 15  1  0
 15  7  1  0
  4 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
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15176

> <plate>
PLATE 011

> <well>
D10

> <supplier_cmpd_name>
Ramosetron

> <ctcr_id>
11392

> <supplier_cmpd_id>
.

> <smiles>
Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc12

> <pd_targets>
{HTR3A,HTR3B,HTR3C,HTR3D,HTR3E}

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

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

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission"}

> <broad_targets>
{HTR3A}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{Ramosetron,132036-88-5,132036885,UNII-7ZRO0SC54Y,UNII7ZRO0SC54Y,"Ramosetron (INN)",7ZRO0SC54Y,CHEMBL1643895,"Nor-YM 060","NorYM 060",SCHEMBL16701,GTPL2301,DTXSID0043842,CHEBI:135156,ZINC5116719,8235A
H,BDBM50334454,AKOS015896003,DB09290,SB19072,R-146,R146,D08466,A806353,AR-270/43507766,AR270/43507766,T4562}

> <pdid>
PD009272

> <targets>
{5-HT3}

> <classes>
{Neuroscience}

> <pubchem_cids>
{108000}

$$$$
TargetMol_L2600_Neuronal signaling compound library
  SciTegic11012413002D

 33 36  0  0  0  0            999 V2000
    6.3561   -3.2053    0.0000 Br  0  5
   -0.2015   -0.3620    0.0000 O   0  0
    0.2232   -1.8007    0.0000 C   0  0
   -0.8113   -2.8880    0.0000 C   0  0
   -0.3871   -4.3268    0.0000 C   0  0
   -1.4210   -5.4135    0.0000 C   0  0
   -2.8791   -5.0615    0.0000 C   0  0
   -3.3033   -3.6227    0.0000 C   0  0
   -2.2694   -2.5360    0.0000 C   0  0
   -1.2357   -1.4487    0.0000 C   0  0
   -2.5789   -2.1165    0.0000 C   0  0
   -3.8288   -1.2872    0.0000 C   0  0
   -3.7355    0.2099    0.0000 C   0  0
   -2.3924    0.8777    0.0000 C   0  0
   -1.1425    0.0484    0.0000 C   0  0
    1.6772   -2.1500    0.0000 C   0  0
    1.4768   -0.6917    0.0000 C   0  0
    2.7462   -1.3512    0.0000 C   0  0
    2.9199   -2.6481    0.0000 N   0  3
    1.4302   -2.7866    0.0000 C   0  0
    0.3767   -3.8556    0.0000 C   0  0
    0.7748   -5.3027    0.0000 O   0  0
   -0.2786   -6.3716    0.0000 C   0  0
    0.1195   -7.8187    0.0000 C   0  0
   -0.9319   -8.8886    0.0000 C   0  0
   -0.5311  -10.3341    0.0000 C   0  0
    0.9212  -10.7097    0.0000 C   0  0
    1.9725   -9.6398    0.0000 C   0  0
    1.5717   -8.1944    0.0000 C   0  0
    1.9379   -3.9711    0.0000 C   0  0
    0.6295   -3.3761    0.0000 C   0  0
    4.4395   -3.1169    0.0000 C   0  0
    3.4818   -2.4389    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  2  0
  9  4  1  0
  3 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
  3 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  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
 19 30  1  0
 30 31  1  0
 31 16  1  0
 19 32  1  0
 32 33  1  0
 33 16  1  0
M  CHG  2   1  -1  19   1
M  END
> <name>
TargetMol_L2600_Neuronal signaling compound library

> <id>
15177

> <plate>
PLATE 011

> <well>
D11

> <supplier_cmpd_name>
Umeclidinium bromide

> <ctcr_id>
11995

> <supplier_cmpd_id>
.

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

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

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

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

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

> <broad_targets>
{CHRM1,CHRM2,CHRM3}

> <broad_moa>
{"acetylcholine receptor antagonist"}

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

> <pdid>
PD016141

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

> <classes>
{Neuroscience}

> <pubchem_cids>
{11519069}

$$$$
