TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 33 36  0  0  1  0            999 V2000
   14.1876   11.7989    0.0000 C   0  0
   12.7240   11.4704    0.0000 C   0  0
   12.2755   10.0382    0.0000 C   0  0
   10.8111    9.7096    0.0000 C   0  0
   10.3626    8.2773    0.0000 C   0  0
    8.8982    7.9487    0.0000 C   0  0
    8.4497    6.5165    0.0000 C   0  0
    6.9853    6.1879    0.0000 C   0  0
    6.5368    4.7556    0.0000 C   0  0
    5.0724    4.4270    0.0000 C   0  0
    4.6239    2.9947    0.0000 C   0  0
    5.6397    1.8911    0.0000 O   0  0
    3.1594    2.6661    0.0000 O   0  0
    2.7117    1.2364    0.0000 C   0  0  1  0  0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    1.4428    2.2431    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    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  2  0
 11 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 14  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 17  1  0
 23 24  1  6
 24 25  1  0
 25 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 22  1  0
 32 26  1  0
 32 33  1  1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14041

> <plate>
PLATE 001

> <well>
A2

> <supplier_cmpd_name>
Parenabol

> <ctcr_id>
12605

> <supplier_cmpd_id>
T3137

> <smiles>
C=CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Boldenone undecylenate",13103-34-9,13103349,Parenabol,"17b-((1-Oxo-10-undecenyl)oxy)-androsta-1,4-dien-3-one","17b((1Oxo10undecenyl)oxy)androsta1,4dien3one",Vebonol,UNII-ZS6D2ITA30,UNIIZS6D2ITA30,BA
-29038,BA29038,"Androsta-1,4-dien-3-one, 17-((1-oxo-10-undecenyl)oxy)-, (17b)-","Androsta1,4dien3one, 17((1oxo10undecenyl)oxy), (17b)",ZS6D2ITA30,"Boldenone undecylenate (USAN)",B,T3137}

> <pdid>
PD012885

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{11954310}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 31  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14042

> <plate>
PLATE 001

> <well>
A3

> <supplier_cmpd_name>
Betamethasone

> <ctcr_id>
2180

> <supplier_cmpd_id>
T1652

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

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

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

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

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

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

> <broad_moa>
{"glucocorticoid receptor agonist"}

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

> <pdid>
PD002388

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9782}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 24 24  0  0  1  0            999 V2000
    7.6943   -1.1285    0.0000 Na  0  3
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  5
    3.8912   -5.2570    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 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  1  0
 19 20  1  0
 19 21  2  0
 21  5  1  0
  3 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  2   1   1  23  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14043

> <plate>
PLATE 001

> <well>
A4

> <supplier_cmpd_name>
Liothyronine sodium

> <ctcr_id>
7331

> <supplier_cmpd_id>
T1669

> <smiles>
[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"LIOTHYRONINE SODIUM",55-06-1,55061,Cytomel,Triostat,"3,3',5-Triiodo-L-thyronine sodium salt","3,3',5TriiodoLthyronine sodium salt",Tertroxin,"Liothyronin sodium","Triiodothyronine sodium","Liothyron
ine sodium salt","L-Triiodothyronine sodium salt","LTriiodothyronine sodium salt","3,3',5-Triiodo-L-thyronine sodium","3,3',5TriiodoLthyronine sodium",3,3',5-,5,S4217,"Liothyronine Sodium"}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{24812736,23666110}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 66 65  0  0  1  0            999 V2000
    1.7373    1.0031    0.0000 C   0  0
    2.6054    1.4996    0.0000 C   0  0
    2.6110    2.9995    0.0000 C   0  0
    3.9026    0.7446    0.0000 C   0  0  1  0  0  0
    5.2053    1.4898    0.0000 C   0  0
    5.2109    2.9898    0.0000 O   0  5
    6.5018    0.7354    0.0000 O   0  0
    3.8990   -0.7562    0.0000 N   0  0
    5.1972   -1.5092    0.0000 C   0  0
    6.4990   -0.7623    0.0000 C   0  0
    7.7972   -1.5154    0.0000 C   0  0
    9.0990   -0.7685    0.0000 C   0  0
   10.3965   -1.5212    0.0000 C   0  0
    5.1937   -3.0092    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  5
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   12.8776   -3.5887    0.0000 O   0  0
   12.8828   -2.0887    0.0000 C   0  0
   11.5854   -1.3342    0.0000 O   0  0
   10.2828   -2.0797    0.0000 C   0  0
    8.9862   -1.3256    0.0000 C   0  0
   14.1854   -1.3433    0.0000 C   0  0  2  0  0  0
   14.1889   -0.3433    0.0000 C   0  0
   15.4828   -2.0978    0.0000 C   0  0
   16.7854   -1.3523    0.0000 C   0  0  2  0  0  0
   16.7937    0.1485    0.0000 N   0  0
   15.4986    0.9069    0.0000 C   0  0
   15.5069    2.4077    0.0000 C   0  0
   14.2118    3.1661    0.0000 C   0  0
   14.2201    4.6669    0.0000 C   0  0
   15.5235    5.4093    0.0000 O   0  5
   12.9257    5.4249    0.0000 O   0  0
   14.1952    0.1645    0.0000 O   0  0
   18.0805   -2.1107    0.0000 C   0  0
   18.0722   -3.6115    0.0000 C   0  0
   19.3655   -4.3714    0.0000 C   0  0
   19.3541   -5.8713    0.0000 C   0  0
   18.0494   -6.6115    0.0000 C   0  0
   18.0380   -8.1122    0.0000 C   0  0
   19.3301   -8.8742    0.0000 C   0  0
   19.3163  -10.3741    0.0000 C   0  0
   18.0104  -11.1121    0.0000 C   0  0
   16.7183  -10.3502    0.0000 C   0  0
   16.7321   -8.8503    0.0000 C   0  0
   16.7561   -5.8516    0.0000 C   0  0
   16.7675   -4.3516    0.0000 C   0  0
   31.9767   -1.3570    0.0000 Na  0  3
   29.4767   -1.3570    0.0000 Na  0  3
   26.9767   -1.3570    0.0000 Na  0  3
   24.4767   -1.3570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  2  0
  8 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 20  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 26  1  0
 19 31  1  0
 31 32  2  3
 32 16  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 34 38  1  0
 38 39  1  6
 38 40  1  0
 41 40  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 43 49  2  0
 41 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  2  3
 54 55  1  0
 55 56  2  3
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  2  3
 60 55  1  0
 54 61  1  0
 61 62  2  3
 62 51  1  0
M  CHG  6   6  -1  30  -1  47  -1  63   1  64   1  65   1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14044

> <plate>
PLATE 001

> <well>
A5

> <supplier_cmpd_name>
LCZ696

> <ctcr_id>
10897

> <supplier_cmpd_id>
T2318

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>

> <targets>
{RAAS}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{24755604}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 32  0  0  1  0            999 V2000
   15.0356    1.3354    0.0000 C   0  0
   14.7321   -0.1336    0.0000 C   0  0
   15.8528   -1.1306    0.0000 C   0  0
   13.3077   -0.6064    0.0000 O   0  0
   13.0040   -2.0761    0.0000 C   0  0
   14.1247   -3.0731    0.0000 O   0  0
   11.5796   -2.5489    0.0000 C   0  0
   11.2759   -4.0187    0.0000 C   0  0
    9.8515   -4.4915    0.0000 C   0  0
    9.5478   -5.9613    0.0000 C   0  0
    8.1234   -6.4341    0.0000 C   0  0
    7.0011   -5.4376    0.0000 C   0  0
    5.5792   -5.9096    0.0000 C   0  0  1  0  0  0
    4.3516   -5.0476    0.0000 C   0  0  1  0  0  0
    4.3275   -3.5478    0.0000 O   0  0
    3.1525   -5.9487    0.0000 C   0  0
    3.6389   -7.3677    0.0000 C   0  0  1  0  0  0
    2.7842   -8.6004    0.0000 O   0  0
    5.1256   -7.3260    0.0000 C   0  0  2  0  0  0
    6.0248   -8.5277    0.0000 C   0  0
    5.4345   -9.9076    0.0000 C   0  0
    6.3337  -11.1092    0.0000 C   0  0  1  0  0  0
    7.8231  -10.9310    0.0000 O   0  0
    5.7435  -12.4891    0.0000 C   0  0
    6.6426  -13.6908    0.0000 C   0  0
    6.0524  -15.0707    0.0000 C   0  0
    6.9493  -16.2730    0.0000 C   0  0
    6.3566  -17.6509    0.0000 C   0  0
    4.8669  -17.8266    0.0000 C   0  0
    3.9700  -16.6243    0.0000 C   0  0
    4.5627  -15.2463    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 13  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14045

> <plate>
PLATE 001

> <well>
A6

> <supplier_cmpd_name>
Latanoprost

> <ctcr_id>
1091

> <supplier_cmpd_id>
T2528

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

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

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

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

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

> <broad_targets>
{PTGFR}

> <broad_moa>
{"prostanoid receptor agonist"}

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

> <pdid>
PD002939

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5311221}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 68 70  0  0  1  0            999 V2000
   10.3632   13.5302    0.0000 C   0  0
    9.0643   12.7800    0.0000 C   0  0
    7.7653   13.5301    0.0000 C   0  0
    9.0636   11.2791    0.0000 C   0  0
    7.7640   10.5284    0.0000 C   0  0
    7.7634    9.0276    0.0000 C   0  0
    6.4638    8.2769    0.0000 C   0  0  1  0  0  0
    5.1649    9.0271    0.0000 C   0  0
    6.4632    6.7761    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0  1  0  0  0
    2.5644    4.5240    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 C   0  0
    2.5625    0.0216    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2623   -2.2495    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1984    1.4977    0.0000 O   0  0
   -6.4971    0.7454    0.0000 C   0  0
   -7.7977    1.4928    0.0000 O   0  0
   -6.4945   -0.7546    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   31.0254   13.5302    0.0000 C   0  0
   29.7265   12.7800    0.0000 C   0  0
   28.4276   13.5301    0.0000 C   0  0
   29.7259   11.2791    0.0000 C   0  0
   28.4263   10.5284    0.0000 C   0  0
   28.4257    9.0276    0.0000 C   0  0
   27.1261    8.2769    0.0000 C   0  0  2  0  0  0
   25.8271    9.0271    0.0000 C   0  0
   27.1255    6.7761    0.0000 C   0  0
   25.8259    6.0254    0.0000 C   0  0
   25.8252    4.5246    0.0000 C   0  0
   24.5256    3.7739    0.0000 C   0  0  2  0  0  0
   23.2267    4.5240    0.0000 C   0  0
   24.5250    2.2731    0.0000 C   0  0
   23.2254    1.5224    0.0000 C   0  0
   23.2248    0.0216    0.0000 C   0  0
   21.9613   -0.7500    0.0000 C   0  0  1  0  0  0
   21.9246   -2.2495    0.0000 C   0  0
   21.9613    0.7500    0.0000 C   0  0
   20.6623    1.5000    0.0000 C   0  0
   19.3632    0.7500    0.0000 C   0  0
   18.0642    1.5000    0.0000 C   0  0
   18.0642    3.0000    0.0000 C   0  0
   16.7651    0.7500    0.0000 C   0  0
   15.4638    1.4977    0.0000 O   0  0
   14.1652    0.7454    0.0000 C   0  0
   12.8646    1.4928    0.0000 O   0  0
   14.1678   -0.7546    0.0000 C   0  0
   16.7652   -0.7500    0.0000 C   0  0
   15.4661   -1.5000    0.0000 C   0  0
   18.0642   -1.5000    0.0000 C   0  0
   18.0642   -3.0000    0.0000 C   0  0
   19.3632   -0.7500    0.0000 C   0  0
   20.6623   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 21  1  0
 33 34  1  0
 34 17  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 58 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
 67 55  1  0
 67 68  1  0
 68 51  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14046

> <plate>
PLATE 001

> <well>
A7

> <supplier_cmpd_name>
Vitamin E Acetate

> <ctcr_id>
15965

> <supplier_cmpd_id>
T1016

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD001953

> <targets>
{Endogenous Metabolite}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
.

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1985   -0.0016    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.4470    5.2297    0.0000 C   0  0
   -2.9153    5.5365    0.0000 N   0  0
   -3.6607    4.2349    0.0000 C   0  0
   -2.6532    3.1236    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
   -3.8990   -0.7508    0.0000 C   0  0
   -5.1985   -0.0017    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  3  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17  6  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  3  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14047

> <plate>
PLATE 001

> <well>
A8

> <supplier_cmpd_name>
Anastrozole

> <ctcr_id>
4554

> <supplier_cmpd_id>
T0393

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

> <pd_targets>
{CYP19A1,UGT1A4}

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

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

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

> <broad_targets>
{CYP19A1}

> <broad_moa>
{"aromatase inhibitor"}

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

> <pdid>
PD003143

> <targets>
{}

> <classes>
{"Aromatase Inhibitor"}

> <pubchem_cids>
{2187}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14048

> <plate>
PLATE 001

> <well>
A9

> <supplier_cmpd_name>
Atropine sulfate monohydrate

> <ctcr_id>
660

> <supplier_cmpd_id>
T0375L

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 30  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    4.3327   -2.0011    0.0000 O   0  0
    3.8990   -0.7508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.4646   -2.0008    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4990   -0.7516    0.0000 C   0  0
    6.4995    0.7484    0.0000 O   0  0
    7.7988   -1.5020    0.0000 N   0  0
    9.0990   -0.7525    0.0000 C   0  0
   10.3991   -1.5006    0.0000 C   0  0
   11.6971   -0.7487    0.0000 C   0  0
   11.6950    0.7512    0.0000 C   0  0
   12.9937    1.5035    0.0000 C   0  0
   14.2917    2.2553    0.0000 N   0  0
   10.3949    1.4994    0.0000 C   0  0
    9.0969    0.7476    0.0000 C   0  0
   10.3928    3.0003    0.0000 C   0  0
   11.6903    3.7529    0.0000 F   0  0
    9.0925    3.7480    0.0000 F   0  0
   10.3900    4.5002    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  2 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  3  0
 21 24  1  0
 24 25  2  0
 25 18  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14049

> <plate>
PLATE 001

> <well>
A10

> <supplier_cmpd_name>
Bicalutamide

> <ctcr_id>
768

> <supplier_cmpd_id>
T0380

> <smiles>
CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F

> <pd_targets>
{ABCB11,RORC,AR,PGR,AMPC,CYP2C19}

> <pathway_gtopdb>
{Transporter,"Transcription factor",Enzyme,"Primary active transporter","Nuclear receptor",Hydrolase,"ATP-binding cassette","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3
","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfa
mily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C19"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","ABCB subfamily","1F. Retinoic acid-related orphans","Steroid hormone receptors","3C. 3-Ketosteroid recept
ors",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of steroids","Gene
ric Transcription Pathway",SUMOylation,"Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Syn
thesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","RUNX2 regulates bone development","SUMOylation of intracellular receptors","Synthesis of bile acids and bile 
salts via 7alpha-hydroxycholesterol","RUNX2 regulates osteoblast differentiation","Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xeno
biotics,"CYP2E1 reactions"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{RESTW123,bicalutamide,90357-06-5,90357065,Casodex,Cosudex,"Bicalutamide (CDX)",Calutide,"ICI 176334",ICI-176334,ICI176334,"Bicalutamide (Casodex)",CHEMBL409,"ICI 176,334",MFCD00869971,Raffolutil,Kalu
mid,(R)-(-)Bicalutamide,(R)()Bicalutamide,SMR000466329,"Casodex (TN)",SR-01000759410,SR01000759410,BRN,T0380,SAM001246612,Prestw-1239,Bicalutamide,CPD000466329}

> <pdid>
PD000730

> <targets>
{Androgen Receptor,Autophagy}

> <classes>
{Autophagy,Others}

> <pubchem_cids>
{2375}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14050

> <plate>
PLATE 001

> <well>
A11

> <supplier_cmpd_name>
Moxisylyte hydrochloride

> <ctcr_id>
612

> <supplier_cmpd_id>
T0394

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 32  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -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
   -6.4944    3.7531    0.0000 O   0  0
   -6.4922    5.2539    0.0000 C   0  0
   -5.1919    6.0016    0.0000 O   0  0
   -7.7905    6.0070    0.0000 C   0  0
   -7.7905    7.5070    0.0000 C   0  0
   -9.0895    8.2570    0.0000 C   0  0
  -10.3886    7.5071    0.0000 C   0  0
  -10.3886    6.0071    0.0000 C   0  0
   -9.0896    5.2570    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
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    3.8900   -1.4008    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  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 11 21  2  0
 21 22  1  0
 22 23  2  0
 23  5  1  0
 23  9  1  0
  6 24  1  0
 24  2  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  2  1  0
 27 28  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14051

> <plate>
PLATE 001

> <well>
B2

> <supplier_cmpd_name>
Estradiol benzoate

> <ctcr_id>
7539

> <supplier_cmpd_id>
T0384

> <smiles>
C[C@]12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C1CC[C@H]2O

> <pd_targets>
{LMNA,PGR,AR,SHBG,SKA,ATM,ADORA3,SLC6A4,ESR1,NR3C1,ADRA2C,HTR2B,SLC6A2,FYN,ESR2}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor","Secreted protein",Enzyme,"Membrane receptor",Transporter,"Nuclear receptor",Protease,Kinase,"Family A G protein-coupled receptor","Electrochemical tran
sporter","Nuclear hormone receptor subfamily 3","Cysteine protease","Protein Kinase","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 
3 group C","Cysteine protease CA clan","Atypical protein kinase group","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Nuclear hormone receptor subfamily 3 grou
p A","Monoamine receptor","TK protein kinase group","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Cysteine protease C1A family","Atyp
ical protein kinase PIKK family","Adenosine receptor","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 1","Adrenergic receptor","Serotonin r
eceptor","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 3 group A member 2","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","SLC superfamily of solute carriers","Catalytic receptors","Steroid hormone receptors",
Atypical,"Adenosine receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"5-Hydroxytryptamine receptors","Receptor kinases","3C. 3-Ketosteroid receptors","Phosphatidyl inositol 3' kinas
e-related kinases (PIKK) family","Monoamine transporter subfamily","3A. Estrogen receptors","TK: Tyrosine kinase","Other PIKK family kinases","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Signal Transduction","Neuronal System",Disease,Mitotic,"RNA Polymerase II Transcription","Cell Cycle Checkpoints","Signaling by GPCR","Transmission acr
oss Chemical Synapses","Disorders of transmembrane transporters","Infectious disease","Intracellular signaling by second messengers","M Phase","Generic Transcription Pathway","G1/S DNA Damage Checkpoi
nts","GPCR ligand binding","Neurotransmitter clearance","SLC transporter disorders","HIV Infection","PIP3 activates AKT signaling","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX2
","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX1","FOXO-mediated transcription","D
efective SLC6A2 causes orthostatic intolerance (OI)","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Mitotic Anaphase","RUNX2 regulates bone development","p53-Depende
nt G1 DNA Damage Response","Nucleotide-like (purinergic) receptors","RUNX1 regulates estrogen receptor mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neuronal
 genes","Amine ligand-binding receptors","The role of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Nuclear Envelope (NE) Reassembly","RUNX2 regu
lates osteoblast differentiation","Stabilization of p53","Adenosine P1 receptors",Adrenoceptors,"Serotonin receptors","Nef and signal transduction","Initiation of Nuclear Envelope (NE) Reformation","A
utodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"contraceptive agent"}

> <synonyms>
{"Estradiol Benzoate",T0384,S4110,"Estradiol benzoate"}

> <pdid>
PD001466

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5748261}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 35 36  0  0  0  0            999 V2000
   -3.7146   -4.8930    0.0000 C   0  0
   -2.5902   -3.9002    0.0000 C   0  0
   -1.1671   -4.3770    0.0000 C   0  0
   -0.0420   -3.3837    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2295   -3.4020    0.0000 C   0  0
    6.3476   -4.4031    0.0000 C   0  0
    7.7740   -3.9362    0.0000 C   0  0
    8.8921   -4.9373    0.0000 C   0  0
   10.3429   -4.6098    0.0000 S   0  0
   11.0938   -5.9082    0.0000 C   0  0
   10.0910   -7.0237    0.0000 C   0  0
    8.7202   -6.4146    0.0000 C   0  0
    6.0423   -5.8725    0.0000 C   0  0
    4.6177   -6.3421    0.0000 O   0  0
    7.1609   -6.8718    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
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 O   0  0
   14.8938   -0.5126    0.0000 C   0  0
   14.8938   -2.0126    0.0000 S   0  0
   14.8938   -3.5126    0.0000 O   0  0
   13.5946   -2.7622    0.0000 O   0  0
   16.1931   -2.7622    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  3
 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 12  2  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
  8 20  1  0
 20  5  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14052

> <plate>
PLATE 001

> <well>
B3

> <supplier_cmpd_name>
Eprosartan Mesylate

> <ctcr_id>
4464

> <supplier_cmpd_id>
T2531

> <smiles>
CCCCc1ncc(C=C(Cc2sccc2)C(O)=O)n1Cc3ccc(cc3)C(O)=O.C[S](O)(=O)=O

> <pd_targets>
{AGTR1,AGTR1A,AGTR2,AGTR1B,ABCC2,ABCC3}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Primary active transporter","Peptide receptor (family A GPCR)","ATP-binding cassette","Short peptide receptor (family A GPCR)","
ABCC subfamily","Angiotensin receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Angiotensin receptors","ABCC subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Signaling by GPCR","Disorders of transmembrane transporters","Metabolism of lipids","GPCR ligand binding","ABC transporter disorders","Metabolism of steroids
","Class A/1 (Rhodopsin-like receptors)","Defective ABCC2 causes DJS","Bile acid and bile salt metabolism","Peptide ligand-binding receptors","Recycling of bile acids and salts"}

> <broad_targets>
{AGTR1}

> <broad_moa>
{"angiotensin receptor antagonist"}

> <synonyms>
{C24H28N2O7S2,HMS3652I14,AKOS032960713,O812,FT-0653173,FT0653173,S4102,"Eprosartan Mesylate"}

> <pdid>
PD009670

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{60878}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 27 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
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 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
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
    2.7105   -0.7713    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 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
   -6.4975    3.7477    0.0000 O   0  0
   -7.7962    2.9954    0.0000 C   0  0
   -9.1497    3.6118    0.0000 C   0  0
  -10.1495    2.4936    0.0000 C   0  0
   -9.3950    1.1971    0.0000 C   0  0
   -7.9289    1.5141    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  3  0
 10 13  1  1
  6 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17  5  1  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
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14053

> <plate>
PLATE 001

> <well>
B4

> <supplier_cmpd_name>
Quinestrol

> <ctcr_id>
10939

> <supplier_cmpd_id>
T0040

> <smiles>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCc1c3ccc(c1)OC1CCCC1

> <pd_targets>
{NS1,LMNA,SKA,MAPT,GAA,MAPK1,ESR1,ESR2}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein",Enzyme,"Other cytosolic protein","Transcription factor",Kinase,Hydrolase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 3","CMG
C protein kinase group","Nuclear hormone receptor subfamily 3 group A","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group A member 1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Steroid hormone receptors","Mitogen-activated protein kina
ses (MAP kinases)","3A. Estrogen receptors","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Disease,"Immune System","Gene expression (Transcription)",Mitotic,"Transmission across Chemical Synapses","Diseases of metabolism","Innate Immune System","RNA Polymeras
e II Transcription","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Diseases of carbohydrate metabolism","Toll-like Receptor Cascades","Generic Transcription Pathway","Mit
otic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Toll Like Receptor 5 (TLR5) Cascade","Transcriptional regulation by RUNX1","Mitotic Ana
phase","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","MyD88 cascade initiated on plasma membrane","RUNX1 regulates estrogen receptor mediated transcription","Nuclear 
Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ER
K/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{QUINESTROL,152-43-2,152432,Estrovis,"Quinestrolo (DCIT)",Quinestrolum,"Quinestrolum (INN-Latin)","Quinestrolum (INNLatin)","Estradiol-17-beta 3-cyclopentyl ether","Estradiol17beta 3cyclopentyl ether"
,Estrovister,Plestrovis,Eston,"17alpha-Ethynylestradiol 3-cyclopentyl ether","17alphaEthynylestradiol 3cyclopentyl ether","17-alpha-Ethinylestradiol 3-cyclopent","17alphaEthinylestradiol 3cyclopent",T
0040,Quinestrol}

> <pdid>
PD001682

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{9046}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 34 38  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14054

> <plate>
PLATE 001

> <well>
B5

> <supplier_cmpd_name>
Enoxolone

> <ctcr_id>
2151

> <supplier_cmpd_id>
T0036

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

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

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

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

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

> <broad_targets>
{HSD11B1}

> <broad_moa>
{"gap junction modulator"}

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

> <pdid>
PD001522

> <targets>
{}

> <classes>
{antitussive,antiinflammatory,antibacterial}

> <pubchem_cids>
{5702287}

$$$$
TargetMol_L2400_Endocrinology hormones 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
    2.5889   -3.0039    0.0000 C   0  0
    3.8823   -3.7637    0.0000 C   0  0
    3.8709   -5.2637    0.0000 C   0  0
    2.5662   -6.0038    0.0000 C   0  0
    2.5548   -7.5038    0.0000 O   0  0
    1.2729   -5.2440    0.0000 C   0  0
    1.2843   -3.7440    0.0000 C   0  0
    1.3022   -0.7447    0.0000 C   0  0
   -0.0004   -1.4901    0.0000 C   0  0
   -1.2971   -0.7360    0.0000 C   0  0
    1.3105    0.7561    0.0000 C   0  0
    0.0172    1.5160    0.0000 C   0  0
    0.0285    3.0160    0.0000 C   0  0
    1.3332    3.7561    0.0000 C   0  0
    1.3446    5.2561    0.0000 O   0  0
    2.6265    2.9963    0.0000 C   0  0
    2.6152    1.4964    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  3 11  1  0
 11 12  2  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_L2400_Endocrinology hormones library

> <id>
14055

> <plate>
PLATE 001

> <well>
B6

> <supplier_cmpd_name>
Dienestrol

> <ctcr_id>
4988

> <supplier_cmpd_id>
T0035

> <smiles>
C/C=C(c1ccc(O)cc1)/C(=C/C)c2ccc(O)cc2

> <pd_targets>
{CYP3A4,ALOX12,TIM10,MAPT,GAA,AMPC,FTL,ESR1,LMNA,ALOX15,HIF1A}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Transcription factor","Other nuclear protein","Cytochrome P450",Hydrolase,"Nuclear receptor",Oxidoreductase,"Cytochrome P450 family 3","Nuclea
r hormone receptor subfamily 3","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Eicosanoid turnover","3.2.1.- Glycosidases","Nuclear hormone receptors","CYP3 family",Lipoxygenases,"Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{Metabolism,"Neuronal System",Disease,"Vesicle-mediated transport","Gene expression (Transcription)","Cell Cycle","Cellular responses to external stimuli","Metabolism of lipids","Transmission across C
hemical Synapses","Diseases of metabolism","Membrane Trafficking","RNA Polymerase II Transcription",Mitotic,"Cellular responses to stress","Biosynthesis of specialized proresolving mediators (SPMs)","
Neurotransmitter receptors and postsynaptic signal transmission","Diseases of carbohydrate metabolism","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","M Phase","Cellular respons
e to hypoxia","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Glycogen storage diseases","Golgi Associated Vesicle Biogene
sis","Transcriptional regulation by RUNX1","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of maresins","Biosynthesis of DPAn-
3 SPMs","Post NMDA receptor activation events","Glycogen storage disease type II (GAA)","RUNX1 regulates estrogen receptor mediated transcription","Mitotic Anaphase","Biosynthesis of maresin-like SPMs
","Biosynthesis of DPAn-3-derived maresins","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{RESTW79,dienestrol,Dehydrostilbestrol,Dienoestrol,"(E,E)-Dienestrol","(E,E)Dienestrol",Cycladiene,Estraguard,Dienol,Estrodienol,Oestrodiene,84-17-3,84173,Oestrasid,Dehydrostilboestrol,Oestrodienol,Di
enesterol,Dinestrol,Estragard,Estroral,Follormon,Gynefollin,Hormofemin,Oestro,T0035,1500241,Prestw-798,Dienestrol,DIENESTROL}

> <pdid>
PD002378

> <targets>
{}

> <classes>
{estrogen}

> <pubchem_cids>
{667476}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 32  0  0  1  0            999 V2000
    5.1422   -5.3703    0.0000 C   0  0
    4.1252   -6.4729    0.0000 C   0  0
    4.5720   -7.9048    0.0000 O   0  0
    2.6611   -6.1428    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28  8  1  0
 28 12  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14056

> <plate>
PLATE 001

> <well>
B7

> <supplier_cmpd_name>
Cortisone acetate

> <ctcr_id>
4605

> <supplier_cmpd_id>
T0034

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

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

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

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

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

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

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

> <pdid>
PD002406

> <targets>
{}

> <classes>
{glucocorticoid}

> <pubchem_cids>
{5702028}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 11 11  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
    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  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
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14057

> <plate>
PLATE 001

> <well>
B8

> <supplier_cmpd_name>
Vanatone

> <ctcr_id>
11320

> <supplier_cmpd_id>
T0021

> <smiles>
CCC(=O)c1ccc(O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"gonadotropin inhibitor"}

> <synonyms>
{4'-Hydroxypropiophenone,4'Hydroxypropiophenone,Paroxypropione,70-70-2,70702,4-Hydroxypropiophenone,4Hydroxypropiophenone,1-(4-hydroxyphenyl)propan-1-one,1(4hydroxyphenyl)propan1one,Mepal,p-Hydroxypro
piophenone,pHydroxypropiophenone,Paroxypropion,Frenantol,Frenohypon,Profenone,Proxiphenon,Paroxon,p-Propiophenol,pPropiophenol,p-Propionylphenol,pPropionylphenol,1-Propanone,1Propanone,1-(,1(,T0021,Va
natone}

> <pdid>
PD000168

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{6271}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 31  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 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
   -5.1981    1.4971    0.0000 C   0  0
   -5.1976    2.9979    0.0000 C   0  0
   -6.4959    3.7492    0.0000 Cl  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
   -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
  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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 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_L2400_Endocrinology hormones library

> <id>
14058

> <plate>
PLATE 001

> <well>
B9

> <supplier_cmpd_name>
Toremifene

> <ctcr_id>
4946

> <supplier_cmpd_id>
T0139

> <smiles>
CN(C)CCOc1ccc(cc1)\C(=C(\CCCl)c2ccccc2)c3ccccc3

> <pd_targets>
{SKA,PLIN5,LMNA,REP,PLIN1,GP,HNF4A,HTR6,ESR1,ESR2}

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

> <pathway_chembl>
{"Other protein targets",Receptors,"Anti-infective targets","Nuclear hormone receptors","G protein-coupled receptors","Viral protein targets","2A. Hepatocyte nuclear factor-4 receptors","5-Hydroxytryp
tamine receptors","Steroid hormone receptors","Coronavirus (CoV) proteins","3A. Estrogen receptors"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"Gene expression (Transcription)",Mitotic,"Infectious disease","Metabolism of lipids","RNA Polymerase II Transcription","M Phase","SARS-CoV Infections","Triglyceride m
etabolism","Generic Transcription Pathway","Leishmania infection","Mitotic Metaphase and Anaphase","SARS-CoV-2 Infection","Triglyceride catabolism","Nuclear Receptor transcription pathway","SARS-CoV-1
 Infection","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Mitotic Anaphase","SARS-CoV-2 Genome Replication and Transcription","SARS-CoV-1 Genome Replication and Tran
scription","Anti-inflammatory response favouring Leishmania parasite infection","RUNX1 regulates estrogen receptor mediated transcription","Nuclear Envelope (NE) Reassembly","Replication of the SARS-C
oV-2 genome","Replication of the SARS-CoV-1 genome","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor antagonist","selective estrogen receptor modulator (SERM)"}

> <synonyms>
{"RESTW 119",toremifene,Farestone,89778-26-7,89778267,"89778 26 7",Toremifeno,Toremifenum,UNII-7NFE54O27T,UNII7NFE54O27T,"UNII 7NFE54O27T",GTx-006,GTx006,"GTx 006",Z-Toremifene,ZToremifene,"Z Toremife
ne","(2-(4-(4-Chloro-1,2-diphenyl-but-1-enyl)-phenoxy)-ethyl)-dimethyl-amine","(2(4(4Chloro1,2diphenylbut1enyl)phenoxy)ethyl)dimethylamine","(2 (4 (4 Chloro 1,2 diphenyl but 1 enyl) phenoxy) ethyl) di
methyl amine",7NFE54O27T,CHEBI:9635,"Toremifenum (Latin)","Toremifeno (Spanish)",89778-26-,8977826,"89778 26",T0139,Prestw-1197,Toremifene}

> <pdid>
PD009971

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{3005573}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 35  0  0  1  0            999 V2000
   -1.0185   -8.8895    0.0000 C   0  0
   -0.8343   -7.4008    0.0000 C   0  0
    0.5474   -6.8149    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.3667   -4.3062    0.0000 O   0  0
   -1.1988   -2.7813    0.0000 C   0  0
   -2.1035   -3.9778    0.0000 O   0  0
   -1.7835   -1.3990    0.0000 C   0  0
   -3.2720   -1.2134    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 12  1  0
 18 19  1  6
 20 18  1  6
 20  9  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24  8  1  0
 24 25  1  6
 24 26  1  0
 26  6  1  0
 26 27  1  0
 27  4  1  0
 26 28  1  6
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14059

> <plate>
PLATE 001

> <well>
B10

> <supplier_cmpd_name>
Budesonide

> <ctcr_id>
2036

> <supplier_cmpd_id>
T0094

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

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

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

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

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

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

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

> <pdid>
PD001573

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5281004}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 35  0  0  1  0            999 V2000
    1.9438   -6.2113    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6572   -5.8951    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.3667   -4.3062    0.0000 O   0  0
   -1.1988   -2.7813    0.0000 C   0  0
   -1.7813   -1.3990    0.0000 O   0  0
   -2.1056   -3.9772    0.0000 C   0  0
   -3.5939   -3.7910    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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  0
 17 19  1  0
 19  8  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24  7  1  0
 24 25  1  0
 24 26  1  0
 26  5  1  0
 26 27  1  0
 27  2  1  0
 26 28  1  6
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14060

> <plate>
PLATE 001

> <well>
B11

> <supplier_cmpd_name>
Halcinonide

> <ctcr_id>
1152

> <supplier_cmpd_id>
T0107

> <smiles>
CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CCl

> <pd_targets>
{AR,PGR,AMPC,NR3C1,SMO}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Nuclear receptor",Hydrolase,"Frizzled family G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Smoothened receptor (frizzled famil
y GPCR)","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfam
ily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","Steroid hormone receptors","Class Frizzled GPCRs","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Organelle biogenesis and maintenance","RNA Polymerase II Transcription","Cilium Assembly","Generic Transcription Pathway","Cargo trafficking to the periciliary memb
rane","Transcriptional regulation by RUNX2","FOXO-mediated transcription","BBSome-mediated cargo-targeting to cilium","RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stres
s","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{SR-05000001841,SR05000001841,Spectrum_001579,Spectrum001579,Spectrum-001579,"Spectrum 001579",Spectrum2_001540,Spectrum2001540,Spectrum2-001540,"Spectrum2 001540",Spectrum3_001577,Spectrum3001577,Spe
ctrum3-001577,"Spectrum3 001577",Spectrum4_000180,Spectrum4000180,Spectrum4-000180,"Spectrum4 000180",Spectrum5_001257,Spectrum5001257,Spectrum5-001257,"Spectrum5 001257",BSPBio_003114,BSPBio003114,BS
PBio-003114,"BSPBio 003114",KBioGR_000699,KBioGR000699,KBioGR-000699,"KBioGR 000699",KBioSS_002059,KBioSS002059,KBioSS-002059,"KBioSS 002059",DivK1c_000637,DivK1c000637,DivK1c-000637,"DivK1c 000637",S
PECTRUM1503237,SPBio_001360,SPBio001360,SPBio-001360,"SPBio 001360",CHEMBL3039407,SCHEMBL10019829,HMS501P19,KBio1_000637,KBio1000637,KBio1-000637,"KBio1 000637",KBio2_,KBio2,KBio2-,T0107,1503237,Halci
nonide,HALCINONIDE}

> <pdid>
PD001032

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{5702233}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 26 29  0  0  1  0            999 V2000
   -1.4188  -10.5751    0.0000 C   0  0
   -1.8661   -9.1434    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 C   0  0
    1.1821   -5.8297    0.0000 O   0  0
   -0.7292   -4.0692    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  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  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 15  1  0
 21 22  1  0
 22 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25  8  1  0
 25 11  1  0
 25 26  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14061

> <plate>
PLATE 001

> <well>
C2

> <supplier_cmpd_name>
Estradiol valerate

> <ctcr_id>
3814

> <supplier_cmpd_id>
T0135

> <smiles>
CCCCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C

> <pd_targets>
{RORC,POLB,SKA,MAPT,LMNA,KMT2A,ATM,ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Other nuclear protein","Epigenetic regulator","Nuclear receptor",Kinase,Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kin
ase","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subf
amily 1 group F member 3","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"Steroid h
ormone receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","3A. Estrogen receptors","Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Neuronal System","Cell Cycle","Signal Transduction","RNA Polymerase II Transcription","Base Excision Repair","Transmission across Chemical Synapses",Mi
totic,"Cell Cycle Checkpoints","Intracellular signaling by second messengers","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signa
l transmission","M Phase","G1/S DNA Damage Checkpoints","PIP3 activates AKT signaling","Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathw
ay","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","p53-Dependent G1/S DNA damage checkpoint","Negative regulation of the
 PI3K/AKT network","RUNX3 Regulates Immune Response and Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Mitotic Anaphase","RUNX1 regulates gene
s involved in megakaryocyte differentiation and platelet function","p53-Dependent G1 DNA Damage Response","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/A
KT Signaling","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin
 ligase COP1"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Spectrum_001052,Spectrum001052,Spectrum-001052,"Spectrum 001052",Spectrum2_000973,Spectrum2000973,Spectrum2-000973,"Spectrum2 000973",Spectrum3_000422,Spectrum3000422,Spectrum3-000422,"Spectrum3 0004
22",Spectrum4_000541,Spectrum4000541,Spectrum4-000541,"Spectrum4 000541",Spectrum5_000674,Spectrum5000674,Spectrum5-000674,"Spectrum5 000674",BSPBio_002004,BSPBio002004,BSPBio-002004,"BSPBio 002004",K
BioGR_001201,KBioGR001201,KBioGR-001201,"KBioGR 001201",KBioSS_001532,KBioSS001532,KBioSS-001532,"KBioSS 001532",DivK1c_000883,DivK1c000883,DivK1c-000883,"DivK1c 000883",SPECTRUM1500284,SPBio_001005,S
PBio001005,SPBio-001005,"SPBio 001005",CHEBI:91682,HMS502M05,KBio1_000883,KBio1000883,KBio1-000883,"KBio1 000883",KBio2_001532,KBio2001532,KBio2-001532,"KBio2 001532",KBio2_004100,KBio2004100,KBio2-00
4100,"KBio2 004100",KBio,T0135,1500284,"Estradiol valerate","ESTRADIOL VALERATE"}

> <pdid>
PD002341

> <targets>
{}

> <classes>
{estrogen}

> <pubchem_cids>
{163332}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14062

> <plate>
PLATE 001

> <well>
C3

> <supplier_cmpd_name>
Mirtazapine

> <ctcr_id>
2914

> <supplier_cmpd_id>
T0137

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 33  0  0  0  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    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
   -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
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8887   -1.4031    0.0000 O   0  0
    4.9055   -2.5070    0.0000 C   0  0
    4.4576   -3.9386    0.0000 O   0  0
    6.3701   -2.1793    0.0000 C   0  0
    7.3869   -3.2832    0.0000 C   0  0
    8.8515   -2.9555    0.0000 C   0  0
    9.9576   -3.9498    0.0000 C   0  0
   11.2469   -3.1833    0.0000 C   0  0
   10.9164   -1.7201    0.0000 C   0  0
    9.4228   -1.5824    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
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14063

> <plate>
PLATE 001

> <well>
C4

> <supplier_cmpd_name>
Depofemin

> <ctcr_id>
2717

> <supplier_cmpd_id>
T0168

> <smiles>
CC12CCC3C(CCc4cc(O)ccc34)C1CCC2OC(=O)CCC5CCCC5

> <pd_targets>
{RORC,POLB,SKA,MAPT,LMNA,KMT2A,ATM,ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Other nuclear protein","Epigenetic regulator","Nuclear receptor",Kinase,Reader,"Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kin
ase","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subf
amily 1 group F member 3","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)",Atypical,"Steroid h
ormone receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","3A. Estrogen receptors","Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Neuronal System","Cell Cycle","Signal Transduction","RNA Polymerase II Transcription","Base Excision Repair","Transmission across Chemical Synapses",Mi
totic,"Cell Cycle Checkpoints","Intracellular signaling by second messengers","Generic Transcription Pathway","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signa
l transmission","M Phase","G1/S DNA Damage Checkpoints","PIP3 activates AKT signaling","Transcriptional regulation by RUNX3","Resolution of AP sites via the multiple-nucleotide patch replacement pathw
ay","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","p53-Dependent G1/S DNA damage checkpoint","Negative regulation of the
 PI3K/AKT network","RUNX3 Regulates Immune Response and Cell Migration","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","Mitotic Anaphase","RUNX1 regulates gene
s involved in megakaryocyte differentiation and platelet function","p53-Dependent G1 DNA Damage Response","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/A
KT Signaling","Activation of AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin
 ligase COP1"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{"Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-cyclopentanepropanoate","Estra1,3,5(10)triene3,17diol (17.beta.), 17cyclopentanepropanoate","B-estradiol 17-cypionate","Bestradiol 17cypionate",SCHEM
BL20130822,AKOS025401445,AC-1672,AC1672,MCULE-7555922943,MCULE7555922943,VA10688,FT-0603375,FT0603375,3-Hydroxyestra-1,3Hydroxyestra1,3,"5(10)-trien-17-yl 3-cyclopentylpropano","5(10)trien17yl 3cyclop
entylpropano",T0168,S4046,Depofemin,"Estradiol Cypionate"}

> <pdid>
PD002342

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{}

> <pubchem_cids>
{3263}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 33 33  0  0  1  0            999 V2000
   16.0422   -0.7979    0.0000 Cl  0  5
    0.3470    3.9090    0.0000 C   0  0
    1.8104    3.5799    0.0000 C   0  0
    2.2582    2.1474    0.0000 O   0  0
    3.7225    1.8180    0.0000 C   0  0
    4.7389    2.9212    0.0000 O   0  0
    4.1703    0.3856    0.0000 C   0  0  2  0  0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    8.1173    0.8252    0.0000 C   0  0
    9.1376    1.9248    0.0000 C   0  0
   10.6000    1.5910    0.0000 C   0  0
   11.0422    0.1577    0.0000 C   0  0
   10.0219   -0.9419    0.0000 C   0  0
    8.5595   -0.6081    0.0000 C   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.3993   -2.9127    0.0000 C   0  0
   -0.5521   -4.1515    0.0000 C   0  0
    0.9435   -4.0368    0.0000 O   0  0
   -1.2001   -5.5043    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
   13.5422   -0.7979    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 17  1  0
 31 32  2  0
M  CHG  2   1  -1  33   1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14064

> <plate>
PLATE 001

> <well>
C5

> <supplier_cmpd_name>
Benazepril hydrochloride

> <ctcr_id>
1108

> <supplier_cmpd_id>
T0180

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

> <pd_targets>
{ACE,ABCB11}

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

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

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

> <broad_targets>
{ACE}

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

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

> <pdid>
PD006990

> <targets>
{}

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

> <pubchem_cids>
{5362123,67107870}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 35  0  0  0  0            999 V2000
    0.3871    7.3487    0.0000 C   0  0
    1.4376    6.2780    0.0000 C   0  0
    1.0363    4.8318    0.0000 O   0  0
    2.0874    3.7605    0.0000 C   0  0
    3.5398    4.1354    0.0000 O   0  0
    1.6861    2.3143    0.0000 O   0  0
    2.7117    1.2364    0.0000 C   0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    1.3949    1.7454    0.0000 C   0  0
    4.1685    1.5408    0.0000 C   0  0
    4.6146    2.9729    0.0000 O   0  0
    5.1865    0.4381    0.0000 O   0  0
    6.6508    0.7675    0.0000 C   0  0
    7.6683   -0.3347    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 14  1  0
 24 18  1  0
 24 25  1  0
 13 26  1  0
 11 27  1  0
  7 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14065

> <plate>
PLATE 001

> <well>
C6

> <supplier_cmpd_name>
Loteprednol etabonate

> <ctcr_id>
7840

> <supplier_cmpd_id>
T0181

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

> <pd_targets>
{ABCC3,ABCB11,NR3C1}

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

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

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

> <broad_targets>
{NR3C1}

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

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

> <pdid>
PD003115

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129010030}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 58 63  0  0  1  0            999 V2000
    2.2495    2.6548    0.0000 C   0  0
    3.6576    2.1380    0.0000 C   0  0
    4.8089    3.0995    0.0000 O   0  0
    3.9139    0.6592    0.0000 O   0  0
    2.7600   -0.3100    0.0000 C   0  0  1  0  0  0
    3.4900    0.9500    0.0000 C   0  0
    4.7600    0.2300    0.0000 O   0  0
    4.0400   -1.0400    0.0000 C   0  0  2  0  0  0
    4.0400   -2.4900    0.0000 C   0  0
    2.7600   -3.2200    0.0000 C   0  0  2  0  0  0
    2.7575   -4.7200    0.0000 O   0  0
    1.4900   -2.4900    0.0000 C   0  0  2  0  0  0
    1.4875   -3.9900    0.0000 C   0  0
    1.4900   -1.0400    0.0000 C   0  0  2  0  0  0
    0.2100   -0.3100    0.0000 C   0  0  2  0  0  0
    0.2081    1.1912    0.0000 O   0  0
    1.5064    1.9441    0.0000 C   0  0
    2.8067    1.1962    0.0000 O   0  0
    1.5045    3.4449    0.0000 C   0  0
    2.8011    4.1993    0.0000 C   0  0
    2.7961    5.6993    0.0000 C   0  0
    1.4946    6.4450    0.0000 C   0  0
    0.1980    5.6907    0.0000 C   0  0
    0.2030    4.1907    0.0000 C   0  0
   -1.0600   -1.0400    0.0000 C   0  0  1  0  0  0
   -1.0600    0.4600    0.0000 O   0  0
   -2.3300   -0.3100    0.0000 C   0  0
   -3.6100   -1.0400    0.0000 C   0  0  2  0  0  0
   -4.9097   -0.2889    0.0000 O   0  0
   -6.2103   -1.0379    0.0000 C   0  0
   -6.2111   -2.0379    0.0000 O   0  0
   -7.5097   -0.2869    0.0000 C   0  0  2  0  0  0
   -7.5086    1.2131    0.0000 O   0  0
   -8.8103   -1.0359    0.0000 C   0  0  1  0  0  0
   -8.8084   -2.5367    0.0000 N   0  0
   -7.5082   -3.2863    0.0000 C   0  0
   -6.6426   -2.7855    0.0000 O   0  0
   -7.5062   -4.7871    0.0000 O   0  0
   -6.2060   -5.5367    0.0000 C   0  0
   -6.2047   -6.5367    0.0000 C   0  0
   -4.9077   -4.7855    0.0000 C   0  0
   -4.9061   -6.2852    0.0000 C   0  0
  -10.1097   -0.2849    0.0000 C   0  0
  -11.4107   -1.0316    0.0000 C   0  0
  -12.7078   -0.2783    0.0000 C   0  0
  -12.7041    1.2217    0.0000 C   0  0
  -11.4032    1.9684    0.0000 C   0  0
  -10.1060    1.2152    0.0000 C   0  0
   -3.6100   -2.4900    0.0000 C   0  0
   -2.3300   -3.2200    0.0000 C   0  0
   -1.0600   -2.4900    0.0000 C   0  0  1  0  0  0
   -1.0600   -1.4900    0.0000 O   0  0
    0.2100   -3.2200    0.0000 C   0  0
    0.2075   -4.7200    0.0000 O   0  0
   -2.0200    0.2800    0.0000 C   0  0
   -0.9882    1.3687    0.0000 C   0  0
   -3.4648    0.6831    0.0000 C   0  0
   -4.9070   -3.2434    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  5  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 14 12  1  6
 14  5  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  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 34 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
 28 49  1  0
 49 50  2  3
 50 51  1  0
 51 52  1  1
 51 53  1  0
 53 12  1  0
 53 54  2  0
 50 55  1  0
 55 25  1  0
 55 56  1  0
 55 57  1  0
 49 58  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14066

> <plate>
PLATE 001

> <well>
C7

> <supplier_cmpd_name>
Docetaxel trihydrate

> <ctcr_id>
4639

> <supplier_cmpd_id>
T0186

> <smiles>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C

> <pd_targets>
{MAPK1,FFP,FTL,KMT2A,MEN1,RORC,KIF11,EGFR,GHRHR,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8,NOD2,ABCB11,CYP3A4,TACR2,TUBB5,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Epigenetic regulator","Transcription factor","Other cytosolic protein","Membrane receptor","Structural protein",Transporter,Kinase,Transferase,Reader,"Nuclear receptor"
,"Family B G protein-coupled receptor","Primary active transporter","Cytochrome P450","Family A G protein-coupled receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide
 receptor (family B GPCR)","ATP-binding cassette","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","TK protein k
inase group","Glucagon-like receptor","ABCB subfamily","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase MAPK fam
ily","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein kinase EGFR family","Growth hormone-releasing hormone receptor","Cytochrome P450 3A4","Neurokinin receptor","Nuclear horm
one receptor subfamily 1 group I member 2","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Kinesins,"Catalytic receptors","G protein-coupled receptors","ATP-binding cassette transporte
r family","Cytochrome P450",Tubulins,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Receptor kinases","Glucagon receptor family","Pattern recognition receptors","
ABCB subfamily","CYP3 family","Tachykinin receptors","1I. Vitamin D receptor-like receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","NOD-like receptor family","ERK sub
family","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System","Vesicle-mediated transport","Gene expression (Transcription)","Signal Transduction",Disease,Metabolism,"Cell Cycle","Metabolism of proteins","Innate Immune System","Membrane Traffick
ing","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Metabolism of lipids",Mitotic,"Post-translational protein modification","Toll-like Receptor Cascades","trans-Golgi Netw
ork Vesicle Budding","Generic Transcription Pathway","Intra-Golgi and retrograde Golgi-to-ER traffic","GPCR downstream signalling","Leishmania infection","Metabolism of steroids","Biosynthesis of spec
ialized proresolving mediators (SPMs)","GPCR ligand binding","Mitotic G2-G2/M phases",SUMOylation,"Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Transcriptional regulatio
n by RUNX3","Golgi-to-ER retrograde transport","G alpha (q) signalling events","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Biosynthesis of DHA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","G2/M Transition","SUMO E3 ligases SUMOylate target proteins","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","COPI-de
pendent Golgi-to-ER retrograde traffic","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts"
,"Biosynthesis of maresins","Peptide ligand-binding receptors","Centrosome maturation","SUMOylation of intracellular receptors","MAP kinase activation","EGFR Transactivation by Gastrin","ADORA2B media
ted anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Biosynthesis of maresin-like SPMs","Tachykinin receptors bind tachykinins","Loss of 
proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mi
totic centrosomes","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{BCL2,MAP2,MAP4,MAPT,NR1I2,TUBA1A,TUBA1B,TUBA1C,TUBA3C,TUBA3D,TUBA3E,TUBA4A,TUBB,TUBB1,TUBB2A,TUBB2B,TUBB3,TUBB4A,TUBB4B,TUBB6,TUBB8}

> <broad_moa>
{"tubulin polymerization inhibitor"}

> <synonyms>
{RESTW118,"Docetaxel (Taxotere)",SMR000059010,Docetaxel/,MLS000069455,MLS000759480,MLS001423968,SCHEMBL5553029,CHEMBL1510899,MolPort-006-823-826,MolPort006823826,HMS2051A12,HMS3715N15,"Docetaxel(Taxot
ere)/UK 427857",ABP000473,ABP000761,BBL102375,STL556176,ZINC95546207,A,T0186,T1034,SAM001246689,Prestw-1180,"Docetaxel trihydrate",Docetaxel,CPD000059010}

> <pdid>
PD003020

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11970251}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 34 37  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 S   0  0
    0.1801   -6.9172    0.0000 C   0  0
   -0.8360   -8.0206    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 11  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  6  1  0
 28 10  1  0
 28 29  1  6
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14067

> <plate>
PLATE 001

> <well>
C8

> <supplier_cmpd_name>
Fluticasone propionate

> <ctcr_id>
7789

> <supplier_cmpd_id>
T0188

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

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

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

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

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

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

> <broad_moa>
{"glucocorticoid receptor agonist"}

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

> <pdid>
PD000354

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129010019}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14068

> <plate>
PLATE 001

> <well>
C9

> <supplier_cmpd_name>
Meptazinol hydrochloride

> <ctcr_id>
858

> <supplier_cmpd_id>
T0201

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 33  0  0  1  0            999 V2000
    9.8823   -2.2456    0.0000 Na  0  3
    7.3823   -2.2456    0.0000 Na  0  3
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9893   -5.3760    0.0000 O   0  0
    3.5431   -6.8090    0.0000 P   0  0
    2.0798   -7.1384    0.0000 O   0  5
    3.0965   -8.2409    0.0000 O   0  5
    4.5598   -7.9119    0.0000 O   0  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18  8  1  0
 18 12  1  0
 18 19  1  1
  9 20  1  0
 20  4  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  4  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
M  CHG  4   1   1   2   1  30  -1  31  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14069

> <plate>
PLATE 001

> <well>
C10

> <supplier_cmpd_name>
Prednisolone phosphate sodium

> <ctcr_id>
4868

> <supplier_cmpd_id>
T0208

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{45357933,45006142}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14070

> <plate>
PLATE 001

> <well>
C11

> <supplier_cmpd_name>
Loperamide hydrochloride

> <ctcr_id>
1861

> <supplier_cmpd_id>
T0209

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 29  0  0  1  0            999 V2000
    7.7003   -6.7493    0.0000 Cl  0  0
    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
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 N   0  0
   -2.6109   -7.4996    0.0000 C   0  0  2  0  0  0
   -1.3132   -8.2519    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9148   -9.7490    0.0000 C   0  0
   -5.2138  -10.4991    0.0000 C   0  0
   -5.2139  -11.9991    0.0000 C   0  0
   -3.9148  -12.7491    0.0000 C   0  0
   -3.9118  -14.2499    0.0000 O   0  0
   -2.6117  -14.9981    0.0000 C   0  0
   -2.6158  -11.9991    0.0000 C   0  0
   -2.6157  -10.4991    0.0000 C   0  0
   -6.5136  -12.7494    0.0000 S   0  0
   -7.8131  -12.0002    0.0000 O   0  0
   -6.5132  -14.2494    0.0000 O   0  0
   -7.8123  -13.5000    0.0000 N   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  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 18  1  0
 20 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14071

> <plate>
PLATE 001

> <well>
D2

> <supplier_cmpd_name>
Tamsulosin hydrochloride

> <ctcr_id>
10958

> <supplier_cmpd_id>
T0210

> <smiles>
Cl.CCOc1ccccc1OCCN[C@H](C)Cc1cc(c(OC)cc1)S(=O)(=O)N

> <pd_targets>
{HTR7,ADRA1A,ADRA1B,DRD2,ADRA1D,ADRA2B,ADRA2C,HTR1A,DRD3,ADRA2A,HTR1B,HTR1D,HTR1F}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors",Adrenoceptors,"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",Adrenoceptors,"Dopamine receptors","Seroto
nin receptors"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"TAMSULOSIN HYDROCHLORIDE",106463-17-6,106463176,Flomax,Omnic,Pradif,"Tamsulosin HCl",Urolosin,Secotex,Josir,Alna,Omic,Omix,Harnal,"Amsulosin hydrochloride",LY253351,"Tamsulosin (hydrochloride)",YM61
7,"YM 617",UNII-11SV1951MR,UNII11SV1951MR,R-(-)-YM-126,R()YM126,T0210,"Tamsulosin hydrochloride"}

> <pdid>
PD010069

> <targets>
{"¦Á1A-adrenergic receptor","¦Á1B-adrenergic receptor","¦Á1D-adrenergic receptor"}

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

> <pubchem_cids>
{5362376}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 33  0  0  0  0            999 V2000
   -3.7146   -4.8930    0.0000 C   0  0
   -2.5902   -3.9002    0.0000 C   0  0
   -1.1671   -4.3770    0.0000 C   0  0
   -0.0420   -3.3837    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    4.2146   -6.5095    0.0000 Cl  0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2276   -3.3960    0.0000 C   0  0
    5.5311   -1.9271    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14072

> <plate>
PLATE 001

> <well>
D3

> <supplier_cmpd_name>
Losartan potassium

> <ctcr_id>
493

> <supplier_cmpd_id>
T0215

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

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

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

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

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

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD001204

> <targets>
{}

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

> <pubchem_cids>
{3961}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 36 41  0  0  1  0            999 V2000
    5.7014   -3.0617    0.0000 C   0  0
    5.2600   -4.4953    0.0000 C   0  0
    6.2812   -5.5941    0.0000 O   0  0
    3.7969   -4.8296    0.0000 O   0  0
    2.7751   -3.7302    0.0000 C   0  0
    1.3120   -4.0645    0.0000 C   0  0
    0.8706   -5.4981    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.3666   -4.3062    0.0000 O   0  0
    0.7315   -5.3280    0.0000 C   0  0
    0.0218   -6.6946    0.0000 C   0  0
    1.0365   -7.7994    0.0000 C   0  0
    2.4007   -7.1758    0.0000 C   0  0
    2.2293   -5.6856    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  6
 28 30  1  0
 30 19  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35  8  1  0
 35 18  1  0
 35 36  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14073

> <plate>
PLATE 001

> <well>
D4

> <supplier_cmpd_name>
Amcinonide

> <ctcr_id>
232

> <supplier_cmpd_id>
T0261

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

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

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

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

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

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

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

> <pdid>
PD000863

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{443958}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14074

> <plate>
PLATE 001

> <well>
D5

> <supplier_cmpd_name>
Meclofenamate Sodium

> <ctcr_id>
6050

> <supplier_cmpd_id>
T0260

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

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>

> <targets>
{}

> <classes>
{antiinflammatory,antipyretic}

> <pubchem_cids>
{4038}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 23  0  0  0  0            999 V2000
    3.2993   -4.4944    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    5.6947   -3.4326    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -3.8976    0.7553    0.0000 O   0  5
   -2.5951    3.0031    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    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
  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
 14 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21  2  1  0
 21 22  2  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14075

> <plate>
PLATE 001

> <well>
D6

> <supplier_cmpd_name>
Nilutamide

> <ctcr_id>
5028

> <supplier_cmpd_id>
T0272

> <smiles>
CC1(C)NC(=O)N(c2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)C1=O

> <pd_targets>
{CYP2D6,TSHR,AR,LMNA,NFKB1,CYP2C19,RORC,CYP3A4,CYP2C9,ALOX12,CHRM1,KMT2A,MEN1,CYP1A2,TP53,NPSR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor",R
eader,"Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Small molecule receptor (f
amily A GPCR)",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 2D","Glycohormone receptor","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 2C","Nuclear hormone re
ceptor subfamily 1 group F","Cytochrome P450 family 3A","Monoamine receptor","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Cytochrome P450 2D6","Nuclear hormone receptor subfam
ily 3 group C member 4","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 1A1","Neuro
peptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid turnover","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","Steroid h
ormone receptors","1F. Retinoic acid-related orphans","CYP3 family",Lipoxygenases,"Acetylcholine receptors (muscarinic)","CYP1 family","Neuropeptide S receptor","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Cell Cycle","Immune System","Signal Transduction","Biological oxidations","Infectious disease","RNA Polymerase II Transcription",Mitotic,"Cytokin
e Signaling in Immune system","Metabolism of lipids","Signaling by GPCR","Cell Cycle Checkpoints","Phase I - Functionalization of compounds","Leishmania infection","Generic Transcription Pathway","M P
hase","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","G1/S DNA Damage Checkpoints","Cytochrome P450 - arranged by substrate type","Leishm
ania parasite growth and survival","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Transcriptional regulation by RUNX3","Biosynthesis of DHA-de
rived SPMs","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite i
nfection","RUNX2 regulates bone development","Mitotic Anaphase","Interleukin-1 signaling","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs",
"Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","RUNX2 regulates osteoblast differentiation","Nucle
ar Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived maresins","Muscarinic acetylcholine receptors","Aromatic a
mines can be N-hydroxylated or N-dealkylated by CYP1A2","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{63612-50-0,63612500,Anandron,Nilandron,"5,5-dimethyl-3-(4-nitro-3-(trifluoromethyl)phenyl)imidazolidine-2,4-dione","5,5dimethyl3(4nitro3(trifluoromethyl)phenyl)imidazolidine2,4dione",Nilutamida,Nilut
amidum,RU-23908,RU23908,"RU 23908","5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin","5,5Dimethyl3(alpha,alpha,alphatrifluoro4nitromtolyl)hydantoin",Nilandrone,U,T0272,1504152,Pr
estw-928,Nilutamide,NILUTAMIDE}

> <pdid>
PD001255

> <targets>
{}

> <classes>
{antiandrogen}

> <pubchem_cids>
{4493}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 35  0  0  1  0            999 V2000
   -7.2226   -5.0795    0.0000 C   0  0
   -6.1714   -4.0094    0.0000 C   0  0
   -4.7181   -4.3840    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    2.2134   -4.7091    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  6
  8 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14076

> <plate>
PLATE 001

> <well>
D7

> <supplier_cmpd_name>
Hydrocortisone Valerate

> <ctcr_id>
6825

> <supplier_cmpd_id>
T0276

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

> <pd_targets>
{HIF1A,KMT2A,NR3C1}

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

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

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

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

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

> <pdid>
PD000409

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{45006145}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14077

> <plate>
PLATE 001

> <well>
D8

> <supplier_cmpd_name>
Hydrocortisone butyrate

> <ctcr_id>
1513

> <supplier_cmpd_id>
T0270

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

> <pd_targets>
{HIF1A,KMT2A,NR3C1}

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

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

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

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

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

> <pdid>
PD001010

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{5702240}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

  9  9  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 S   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 S   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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14078

> <plate>
PLATE 001

> <well>
D9

> <supplier_cmpd_name>
Methylthiouracil

> <ctcr_id>
3641

> <supplier_cmpd_id>
T0304

> <smiles>
CC1=CC(=S)NC(=S)N1

> <pd_targets>
{FFP,ALD}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{6308-38-9,6308389,"6-methylpyrimidine-2,4(1H,3H)-dithione","6methylpyrimidine2,4(1H,3H)dithione","6-methyl-1H-pyrimidine-2,4-dithione","6methyl1Hpyrimidine2,4dithione","6-methylpyrimidine-2,4-dithiol
","6methylpyrimidine2,4dithiol","2,4(1H,3H)-Pyrimidinedithione, 6-methyl-","2,4(1H,3H)Pyrimidinedithione, 6methyl",MLS000737051,"2,4-dimercapto-6-methylpyrimidine","2,4dimercapto6methylpyrimidine",SMR
000394007,2,"4 (1H",3H)-Pyr,3H)Pyr,T0304,NSC42028,"NSC 42028",Methylthiouracil}

> <pdid>
PD001856

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{816944}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 21 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
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1968    1.5004    0.0000 C   0  0
   -6.4971    0.7525    0.0000 C   0  0
   -7.7950    1.5045    0.0000 C   0  0
   -7.7926    3.0045    0.0000 C   0  0
   -6.4924    3.7525    0.0000 C   0  0
   -5.1945    3.0004    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  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  3
 12 13  1  0
 13  8  1  0
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 21  2  0
 21  5  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14079

> <plate>
PLATE 001

> <well>
D10

> <supplier_cmpd_name>
Ipriflavone

> <ctcr_id>
996

> <supplier_cmpd_id>
T0309

> <smiles>
CC(C)Oc1ccc2c(OC=C(C2=O)c3ccccc3)c1

> <pd_targets>
{GAA,MAPT,NPC1,CASP3,RAB9A,KMT2A,MEN1,SENP6,RORC,HTT,HIF1A,MAPK1,POLB,SENP7,SENP8,SMN1,ALDH1A1,SLC6A2,PTGS1,STAT1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Transporter,"Epigenetic regulator","Transcription factor","Unclassified protein",Hydrolase,Protease,Reader,"Nuclear receptor",Kinase,Oxidoreductase,"Electrochemical t
ransporter","Cysteine protease",Bromodomain,"Nuclear hormone receptor subfamily 1","Protein Kinase","Methyl-lysine/arginine binding protein","SLC superfamily of solute carriers","Cysteine protease CD 
clan","Cysteine protease CE clan","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Tudor domain","SLC06 neurotransmitter transporter family","Cysteine protease C14 family","
Cysteine protease C48 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cysteine protease C14A subfamily","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"3.2.1.- Glycosidases","SLC superfamily of solute carriers","Peptidases and proteinases","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Eicosanoid turnover","SLC65
 NPC-type cholesterol transporters","CD: Cysteine (C) Peptidases","CE: Cysteine (C) Peptidases","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC6 neurotransmitt
er transporter family",Cyclooxygenase,"C14: Caspase","C48: Ulp1 endopeptidase","Mitogen-activated protein kinases (MAP kinases)","Monoamine transporter subfamily","ERK subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Transport of small molecules","Programmed Cell Death","Signal Transduction","Gene expression (Transcription)","Cellular responses to external stimuli","Immune System","DNA 
Repair","Metabolism of proteins","Metabolism of RNA",Metabolism,"Diseases of metabolism","Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance",Apoptosis,"Sig
naling by Rho GTPases","RNA Polymerase II Transcription","Cellular responses to stress","Innate Immune System","Base Excision Repair","Post-translational protein modification","Metabolism of non-codin
g RNA","Biological oxidations","Disorders of transmembrane transporters","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Diseases of carbohyd
rate metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Intrinsic Pathway for Apoptosis","Rho GTPase cycle","Generic Transcription Pathway","
Cellular response to hypoxia","Toll-like Receptor Cascades","Resolution of Abasic Sites (AP sites)",Deubiquitination,"snRNP Assembly","Phase I - Functionalization of compounds","SLC transporter disord
ers","Fatty acid metabolism","Signaling by FGFR in disease","Glycogen storage diseases","Activation of NMDA receptors and postsynaptic events","LDL clearance","Apoptotic factor-mediated response","RHO
BTB GTPase Cycle","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Ca
scade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","UCH proteinases","Ethanol oxidation","Defective SLC6A2 causes orthostatic intolerance (OI)","Arachidonic acid met
abolism","Signaling by FGFR1 in disease","Glycogen storage disease type II (GAA)","Post NMDA receptor activation events","Cytochrome c-mediated apoptotic response","RHOBTB3 ATPase cycle","RUNX3 Regula
tes Immune Response and Cell Migration","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","Synthesis of Prosta
glandins (PG) and Thromboxanes (TX)","FGFR1 mutant receptor activation","Activation of AMPK downstream of NMDARs","Activation of caspases through apoptosome-mediated cleavage","MAP kinase activation",
"Signaling by cytosolic FGFR1 fusion mutants","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{}

> <broad_moa>
{"bone resorption inhibitor"}

> <synonyms>
{35212-22-7,35212227,Osten,Osteofix,Yambolap,7-Isopropoxyisoflavone,7Isopropoxyisoflavone,Iprosten,Ipriflavonum,Ipriflavona,Osteoquine,7-isopropoxy-3-phenyl-4H-chromen-4-one,7isopropoxy3phenyl4Hchrome
n4one,7-Isopropoxy-3-phenyl-4H-1-benzopyran-4-one,7Isopropoxy3phenyl4H1benzopyran4one,"Ipriflavone (Osteofix)","Ipriflavone (INN:J",T0309,SAM001246714,Ipriflavone,CPD000059060}

> <pdid>
PD002503

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3747}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 32  0  0  0  0            999 V2000
    5.1422   -5.3703    0.0000 C   0  0
    4.1252   -6.4729    0.0000 C   0  0
    4.5720   -7.9048    0.0000 O   0  0
    2.6611   -6.1428    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
 24 13  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  8  1  0
 28 12  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14080

> <plate>
PLATE 001

> <well>
D11

> <supplier_cmpd_name>
Prednisolone-21-acetate

> <ctcr_id>
515

> <supplier_cmpd_id>
T0337

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

> <pd_targets>
{HIF1A,NR3C1}

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

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

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

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

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

> <pdid>
PD001790

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{4895}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 31  0  0  0  0            999 V2000
    9.0983   -0.7689    0.0000 C   0  0
    7.7972   -1.5154    0.0000 O   0  0
    6.4990   -0.7623    0.0000 C   0  0
    5.1972   -1.5092    0.0000 C   0  0
    3.8990   -0.7562    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5937   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    2.6101   -7.4945    0.0000 O   0  5
    3.9019   -5.2406    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 12 30  1  0
M  CHG  2  21   1  22  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14081

> <plate>
PLATE 001

> <well>
E2

> <supplier_cmpd_name>
Nimodipine

> <ctcr_id>
6470

> <supplier_cmpd_id>
T0343

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

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

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

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

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

> <broad_targets>
{CFTR,NR3C2}

> <broad_moa>
{"calcium channel blocker"}

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

> <pdid>
PD000982

> <targets>
{}

> <classes>
{vasodilator}

> <pubchem_cids>
{4497}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 33  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4944    3.7531    0.0000 O   0  0
   -6.4922    5.2539    0.0000 S   0  0
   -5.1919    6.0016    0.0000 O   0  0
   -7.7897    6.0066    0.0000 O   0  0
   -6.4894    6.7539    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
    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
    3.8900   -1.4008    0.0000 O   0  0
    8.9888    1.0751    0.0000 C   0  0
    8.9888    2.5751    0.0000 C   0  0
    7.6898    3.3251    0.0000 N   0  0
    6.3908    2.5751    0.0000 C   0  0
    6.3908    1.0751    0.0000 C   0  0
    7.6898    0.3251    0.0000 N   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19  9  1  0
  6 20  1  0
 20  2  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23  2  1  0
 23 24  2  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_L2400_Endocrinology hormones library

> <id>
14082

> <plate>
PLATE 001

> <well>
E3

> <supplier_cmpd_name>
Estropipate

> <ctcr_id>
1383

> <supplier_cmpd_id>
T0345

> <smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O[S](O)(=O)=O)ccc34)[C@@H]1CCC2=O.C5CNCCN5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW68,"RESTW 68",Estropipate,7280-37-7,7280377,"7280 37 7","Piperazine estrone sulfate","Piperazine estronesulfate",Ogen,UNII-SVI38UY019,UNIISVI38UY019,"UNII SVI38UY019",SVI38UY019,Harmogen,Estra-1
,Estra1,3,5(10)-trien-17-one,5(10)trien17one,3-(sulfooxy)-,3(sulfooxy),compd.,Prestw-688}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5284555}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 25 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  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  1  0  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
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  2  3
 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
 20 19  1  6
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14083

> <plate>
PLATE 001

> <well>
E4

> <supplier_cmpd_name>
Canrenone

> <ctcr_id>
2991

> <supplier_cmpd_id>
T0354

> <smiles>
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]45CCC(=O)O5

> <pd_targets>
{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 2"}

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

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

> <broad_targets>
{NR3C2}

> <broad_moa>
{"mineralocorticoid receptor antagonist"}

> <synonyms>
{CANRENONE,976-71-6,976716,Aldadiene,UNII-78O20X9J0U,UNII78O20X9J0U,"Spironolactone Related Compound A",78O20X9J0U,MFCD00071735,Luvion,"NSC 261713",SC-9376,SC9376,DSSTox_CID_25930,DSSToxCID25930,DSSTo
x-CID-25930,"DSSTox CID 25930",DSSTox_RID_81231,DSSToxRID81231,DSSTox-RID-81231,"DSSTox RID 81231","Aldadiene (VAN)",DSSTox_GSID_45930,DSSToxGSID45930,DSSTox-GSID-45930,"DSSTox GSID 45930",Canrenonum,
Canrenona,"Canrenone (USAN:INN)",Prestw-1259,Canrenone}

> <pdid>
PD000548

> <targets>
{Endogenous Metabolite,Mineralocorticoid Receptor}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{13789}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

  2  0  0  0  0  0            999 V2000
    2.5000    0.0000    0.0000 K   0  3
    0.0000    0.0000    0.0000 I   0  5
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14084

> <plate>
PLATE 001

> <well>
E5

> <supplier_cmpd_name>
Potassium iodide

> <ctcr_id>
5388

> <supplier_cmpd_id>
T0357

> <smiles>
[K+].[I-]

> <pd_targets>
{CA4,SLC12A1,AR,PPP3CA,UBE2T,SLC6A2,EGFR,CA2,GPR39,FYN,BDKRB1,EEF1A1,ENO1,GAPDHS,NME1,P4HB,PDIA3,PRDX1,PSPH,TPI1,TUFM,ESR1,IL3,MT2A,CCS,HDAC1,HDAC4,MPG,SEMG1,SOD1,HDAC8,SIVA1,GLRA1,MDM2,UTRN,ASPA,MMP9
,S100A2,MT3,MT1A,AHSG,APOA1,APOBR,APOE,APOL1,C1QB,C1QC,C1R,C1S,C3,C4B,C4BPA,C4BPB,BRCC3,CLU,CPN1,CPN2,FGA,FN1,HBA1,HBB,HP,IGFALS,ITIH1,ITIH2,ITIH3,ITIH4,KLKB1,KNG1,ORM2,PGLYRP2,PON1,PZP,S100A7,SELENOP
,SERPINA3,SERPINA6,SERPIND1,SHBG,TTR,VTN,HRG,F11,APOBEC1,SEMG2}

> <pathway_gtopdb>
{Enzyme,Lyase,Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC12 family of cation-coupled chloride transporters","Transcription factor","Membrane receptor","Unclassi
fied protein","Epigenetic regulator","Ion channel","Secreted protein",Adhesion,"Nuclear receptor",Phosphatase,Transferase,Kinase,"Family A G protein-coupled receptor",Isomerase,Oxidoreductase,Eraser,"
Ligand-gated ion channel",Ligase,Protease,Hydrolase,"Nuclear hormone receptor subfamily 3","Protein Phosphatase","Protein Kinase","Peptide receptor (family A GPCR)","Histone deacetylase","Glycine rece
ptor","Metallo protease","Serine protease","Nuclear hormone receptor subfamily 3 group C","Serine/threonine protein phosphatase","SLC06 neurotransmitter transporter family","TK protein kinase group","
Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","HDAC class I","HDAC class IIa","Metallo protease MAM clan","Serine protease PA clan","Metallo protease MC clan",
"Nuclear hormone receptor subfamily 3 group C member 4","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Bradykinin receptor","Nuclear hormone receptor subfamily 3 group A m
ember 1","Metallo protease M10A subfamily","Serine protease S1A subfamily","Metallo protease M14B subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases",Transporters,"SLC superfamily of solute carriers","SLC12 family of cation-coupled chloride transporters",Receptors,"Ion channels","Other protein targets","Nuclear hormon
e receptors","Catalytic receptors","G protein-coupled receptors","Chromatin modifying enzymes","Ligand-gated ion channels","E3 ubiquitin ligase components","Peptidases and proteinases","Paraoxonase (P
ON) family",Transthyretin,"Steroid hormone receptors","SLC6 neurotransmitter transporter family","Receptor kinases","Orphan and other 7TM receptors","Bradykinin receptors","3.5.1.- Histone deacetylase
s (HDACs)","Glycine receptors","MA: Metallo (M) Peptidases","PA: Serine (S) Peptidases","MC: Metallo (M) Peptidases","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily","TK: Tyrosine kinas
e","Class A Orphans","3A. Estrogen receptors","M10: Matrix metallopeptidase","S1: Chymotrypsin","M14: Carboxypeptidase A","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Ty
pe I RTKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Transport of small molecules","O2/CO2 exchange in erythrocytes","Erythrocytes take up carbon dioxide and release oxygen",Disease,"Disorders of transmembrane transporters","SLC transporter disorders"
,"Defective SLC12A1 causes Bartter syndrome 1 (BS1)","Gene expression (Transcription)","Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli",Metabolism,"Immune System
","DNA Repair","Cell Cycle","Neuronal System","Developmental Biology",Hemostasis,"Metabolism of RNA","RNA Polymerase II Transcription","Signaling by GPCR","Post-translational protein modification","In
fectious disease","Cellular responses to stress","Metabolism of carbohydrates","Metabolism of nucleotides","Cytokine Signaling in Immune system","Adaptive Immune System","Metabolism of amino acids and
 derivatives",Translation,"Disorders of Developmental Biology","Base Excision Repair","Innate Immune System",Mitotic,"Transmission across Chemical Synapses","Nervous system development","Response to m
etal ions","Platelet activation","signaling and aggregation","Plasma lipoprotein assembly",remodeling,"and clearance","DNA Double-Strand Break Repair","Diseases of signal transduction by growth factor
 receptors and second messengers","Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-like Growth Factor Binding Proteins (IGFBPs)","Diseases of hemostasis","Metabolism of 
lipids","Formation of Fibrin Clot (Clotting Cascade)","mRNA Editing","Generic Transcription Pathway","GPCR downstream signalling","Protein ubiquitination","Leishmania infection","HIV Infection","GPCR 
ligand binding","Cellular response to heat stress","Infection with Mycobacterium tuberculosis","Glucose metabolism","Interconversion of nucleotide di- and triphosphates","Signaling by Interleukins","C
lass I MHC mediated antigen processing & presentation","Serine biosynthesis","Mitochondrial translation","Interferon Signaling","Detoxification of Reactive Oxygen Species","Disorders of Nervous System
 Development","Base-Excision Repair","AP Site Formation","Antimicrobial peptides","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Sch
wann cell myelination","Aspartate and asparagine metabolism","Axon guidance","Metallothioneins bind metals","Response to elevated platelet cytosolic Ca2+","ABC transporter disorders","Plasma lipoprote
in clearance","Post-translational protein phosphorylation","Complement cascade","Homology Directed Repair","Oncogenic MAPK signaling","Neutrophil degranulation","Defects of contact activation system (
CAS) and kallikrein/kinin system (KKS)","Fatty acid metabolism","Metabolism of steroids","Common Pathway of Fibrin Clot Formation","mRNA Editing: C to U Conversion","Transcriptional regulation by RUNX
2","G alpha (i) signalling events","Synthesis of active ubiquitin: roles of E1 and E2 enzymes","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (q) signalling events","Leishmania parasi
te growth and survival","Host Interactions of HIV factors","Class A/1 (Rhodopsin-like receptors)","HSF1 activation","Response of Mtb to phagocytosis",Gluconeogenesis,"Interleukin-12 family signaling",
"Antigen processing-Cross presentation","Transcriptional Regulation by TP53","Mitochondrial translation elongation","Transcriptional regulation by RUNX1","Interferon gamma signaling","Pervasive develo
pmental disorders",Depurination,"Mitotic Metaphase and Anaphase","EPH-Ephrin signaling","Platelet degranulation","Defective ABCA1 causes TGD","VLDL clearance","Transcriptional regulation by the AP-2 (
TFAP2) family of transcription factors","Initial triggering of complement","Cell recruitment (pro-inflammatory response)","Activation of C3 and C5","Regulation of Complement cascade","HDR through Homo
logous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by RAS mutants","Defective factor XII causes hereditary angioedema","Arachidonic acid metabolism","Metal sequestration by antimi
crobial proteins","Metabolism of steroid hormones","Defective factor IX causes hemophilia B","Formation of the Editosome","RUNX2 regulates bone development","Opioid Signalling","Gastrin-CREB signallin
g pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","The role of Nef in HIV-1 replication and disease pathogenesis","Peptide ligand-binding receptors","Man
ipulation of host energy metabolism","Interleukin-12 signaling","ER-Phagosome pathway","TP53 Regulates Metabolic Genes","RUNX1 regulates estrogen receptor mediated transcription","RUNX1 regulates tran
scription of genes involved in interleukin signaling","Loss of function of MECP2 in Rett syndrome","Cleavage of the damaged purine","Mitotic Anaphase","Regulation of TP53 Activity","EPH-ephrin mediate
d repulsion of cells","Creation of C4 and C2 activators","Purinergic signaling in leishmaniasis infection","Processing of DNA double-strand break ends","Signaling downstream of RAS mutants","Synthesis
 of 5-eicosatetraenoic acids","Glucocorticoid biosynthesis","Visual phototransduction","Defective F9 activation","RUNX2 regulates osteoblast differentiation","DARPP-32 events","EGFR Transactivation by
 Gastrin","ADORA2B mediated anti-inflammatory cytokines production","Nef and signal transduction","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates chondrocyte maturation","Gene and protein 
expression by JAK-STAT signaling after Interleukin-12 stimulation","Separation of Sister Chromatids","Regulation of TP53 Expression and Degradation","Classical antibody-mediated complement activation"
,"The canonical retinoid cycle in rods (twilight vision)","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"HSDB 5040","potassium iodide",7681-11-0,7681110,"Potassium iodide (KI)",Pima,"Kali iodide",Thyro-Block,ThyroBlock,"Potassium monoiodide",Knollide,Kisol,"Asmofug E","Potassium diiodide","Dipotassium 
diiodide",Kaliumiodid,potassium;iodide,"Potassium iodide (K2I2)",Pot,S1897,"Potassium Iodide"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4875}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 36  0  0  1  0            999 V2000
    5.7014   -3.0617    0.0000 C   0  0
    5.2600   -4.4953    0.0000 C   0  0
    6.2812   -5.5941    0.0000 O   0  0
    3.7969   -4.8296    0.0000 O   0  0
    2.7751   -3.7302    0.0000 C   0  0
    1.3120   -4.0645    0.0000 C   0  0
    0.8706   -5.4981    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.3666   -4.3062    0.0000 N   0  0
    0.7315   -5.3280    0.0000 C   0  0
    0.5504   -6.8170    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 13 12  1  1
 13  8  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 19  1  0
 25 26  1  6
 27 25  1  6
 27 16  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31  8  1  0
 31 15  1  0
 31 32  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14085

> <plate>
PLATE 001

> <well>
E6

> <supplier_cmpd_name>
Deflazacort

> <ctcr_id>
2507

> <supplier_cmpd_id>
T0485

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

> <pd_targets>
{NR3C1}

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

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

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

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

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

> <pdid>
PD001295

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{189821}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 27 30  0  0  1  0            999 V2000
   -0.8503   -8.0380    0.0000 C   0  0
   -1.2977   -6.6063    0.0000 C   0  0
   -2.7614   -6.2783    0.0000 C   0  0
   -2.3137   -7.7098    0.0000 C   0  0
   -0.2816   -5.5018    0.0000 N   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 N   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14086

> <plate>
PLATE 001

> <well>
E7

> <supplier_cmpd_name>
Finasteride

> <ctcr_id>
7777

> <supplier_cmpd_id>
T0488

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

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

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

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

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

> <broad_targets>
{AKR1D1,SRD5A1,SRD5A2}

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

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

> <pdid>
PD000208

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{7061288}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 19 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
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -3.8976    0.7553    0.0000 O   0  5
   -2.5951    3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14087

> <plate>
PLATE 001

> <well>
E8

> <supplier_cmpd_name>
Flutamide

> <ctcr_id>
1718

> <supplier_cmpd_id>
T0489

> <smiles>
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O

> <pd_targets>
{HTT,CYP1A2,HTR4,AADAC,ABCB11,LMNA,ALOX15,CHRM1,AR,CYP3A4,CYP2C9,RORC,ALDH1A1,FTL,CYP2C19,MAPK1,GLA,NFO,CES2,AMPC,PMP22,HTR6,AHR}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor",Transporter,"Other nuclear protein","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Primary active transpor
ter",Oxidoreductase,"Nuclear receptor",Kinase,"Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor subfamily 3","Cytochrome P450 family
 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 1A","Monoamine receptor","ABCB subfamily","Nuclear hormone receptor subfamily 3 group C",
"Cytochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 1A1","Serotonin receptor","Acetylcholine receptor","
Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 3A4","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","CMGC protein kinase M
APK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter family","Eicosanoid turnover","Nuclear hormone receptors","Kin
ases (EC 2.7.x.x)","Aryl hydrocarbon receptor","CYP1 family","5-Hydroxytryptamine receptors","ABCB subfamily",Lipoxygenases,"Acetylcholine receptors (muscarinic)","Steroid hormone receptors","CYP3 fam
ily","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","3C. 3-Ketosteroid receptors","Mitogen-activated protein kinases (MAP k
inases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Cell Cycle","Signal Transduction","Vesicle-mediated transport","Immune System","Developmental Biology","RNA Polymerase II Transcription","Biologi
cal oxidations","Infectious disease","Metabolism of lipids",Mitotic,"Signaling by GPCR","Membrane Trafficking","Innate Immune System","Nervous system development","Generic Transcription Pathway","Phas
e I - Functionalization of compounds","Leishmania infection","Metabolism of steroids","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","trans-Golgi Network V
esicle Budding","Toll-like Receptor Cascades","Sphingolipid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transcriptional Regulation by MECP2","Cytochrome P450 - arrang
ed by substrate type","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like rece
ptors)","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (
TLR5) Cascade","Glycosphingolipid metabolism","Regulation of MECP2 expression and activity",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids an
d bile salts","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","RUNX2 regulates bone development","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell 
Migration","MyD88 cascade initiated on plasma membrane","Endogenous sterols","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production
","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptor
s","RUNX2 regulates osteoblast differentiation","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","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>
{AHR,AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{flutamide,13311-84-7,13311847,Eulexin,Niftolide,Niftholide,2-Methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)propanamide,2MethylN(4nitro3(trifluoromethyl)phenyl)propanamide,NFBA,niftolid,Drogenil,"Sch 13
521",Flutamin,"Cebatrol, veterinary",Flutamida,Flutamidum,Sch-13521,Sch13521,4'-Nitro-3'-trifluoromethylisobutyra,4'Nitro3'trifluoromethylisobutyra,T0489,SAM002264612,1500995,Prestw-180,Flutamide,CPD0
00058187,FLUTAMIDE}

> <pdid>
PD001517

> <targets>
{}

> <classes>
{antiandrogen}

> <pubchem_cids>
{3397}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 33  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 S   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 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   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
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0  1  0  0  0
   -2.5202   -4.6211    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0  1  0  0  0
    1.0957   -4.0166    0.0000 C   0  0
    0.4768   -5.3829    0.0000 C   0  0
   -1.0139   -5.2166    0.0000 C   0  0  1  0  0  0
   -2.3873   -5.9129    0.0000 C   0  0
   -2.2072   -7.4020    0.0000 C   0  0
   -0.7352   -7.6909    0.0000 C   0  0
   -0.1038   -9.0515    0.0000 O   0  0
   -0.0057   -6.3803    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  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 13  1  0
 13  7  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  6
 21 22  1  0
 23 22  1  1
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 23  1  0
 20 29  1  0
 29  5  1  0
 29 15  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14088

> <plate>
PLATE 001

> <well>
E9

> <supplier_cmpd_name>
Abbolactone

> <ctcr_id>
4920

> <supplier_cmpd_id>
T0476

> <smiles>
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)C13

> <pd_targets>
{NR3C2,PGR,AR,NR3C1,ESR1,ESR2,CYP2C19,ABCB1,SLC47A1,CYP11B2,CYP17A1,SRD5A1,SRD5A2,SRD5A3,SHBG,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,MAPT,LMNA}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Secreted protein","Ion channel","Nuclear receptor","Cytochrome P450","Primary active transporter","Electrochemical transporter",Oxidoreductase,"Voltage-gate
d ion channel","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 2","ATP-binding cassette","SLC superfamily of solute carriers","Cytochrome P450 family 11","Cytochrome P450 family 17","Vo
ltage-gated calcium channel","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 2C","ABCB subfamily","SLC47 family of multidrug and t
oxin extrusion transporters","Cytochrome P450 family 11B","Cytochrome P450 family 17A","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormone receptor subfamily 3 group C member 3","
Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfami
ly 3 group A member 2","Cytochrome P450 2C19","Cytochrome P450 11B2","Cytochrome P450 17A1","Other cytosolic protein","Other nuclear protein"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Steroid hormone receptors","CYP2 family: d
rug metabolising subset","ABCB subfamily","SLC47 family of multidrug and toxin extrusion transporters",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","3C. 3-Ketosteroid receptors","3A. Estrogen receptor
s"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Signal Transduction",Metabolism,"Transport of small molecules","Post-translational protein modification","RNA Polymerase II Transcription",
"Intracellular signaling by second messengers","Biological oxidations","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Metabolism of lipids",SUMOylation,"Generic Transcript
ion Pathway","PIP3 activates AKT signaling","Phase I - Functionalization of compounds","Abacavir transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","
Metabolism of steroids","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Transcriptional regulation by RUNX1","Negative regulation of th
e PI3K/AKT network","Cytochrome P450 - arranged by substrate type","Metabolism of steroid hormones","SUMOylation of intracellular receptors","RUNX2 regulates bone development","FOXO-mediated transcrip
tion of oxidative stress","metabolic and neuronal genes","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",Xenobiotics,"Endogenous sterols","A
ndrogen biosynthesis","RUNX2 regulates osteoblast differentiation","CYP2E1 reactions","Neuronal System","Cell Cycle","Transmission across Chemical Synapses",Mitotic,"Neurotransmitter receptors and pos
tsynaptic signal transmission","M Phase","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Post NMDA receptor activation events","Mitotic Anaphase","Activation o
f AMPK downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AR,CACNA1A,CACNA1B,CACNA1C,CACNA1D,CACNA1F,CACNA1G,CACNA1H,CACNA1I,CACNA1S,CACNA2D1,CACNA2D2,CACNA2D3,CACNB1,CACNB2,CACNB3,CACNB4,CACNG1,CYP11B2,NR3C1,NR3C2,PGR,SHBG}

> <broad_moa>
{"mineralocorticoid receptor antagonist"}

> <synonyms>
{AB00052091_02,AB0005209102,AB00052091-02,"AB00052091 02",Spectrum_000956,Spectrum000956,Spectrum-000956,"Spectrum 000956",Spectrum2_001316,Spectrum2001316,Spectrum2-001316,"Spectrum2 001316",Spectrum
3_000899,Spectrum3000899,Spectrum3-000899,"Spectrum3 000899",Spectrum4_000994,Spectrum4000994,Spectrum4-000994,"Spectrum4 000994",Spectrum5_001110,Spectrum5001110,Spectrum5-001110,"Spectrum5 001110",K
BioGR_001427,KBioGR001427,KBioGR-001427,"KBioGR 001427",KBioSS_001436,KBioSS001436,KBioSS-001436,"KBioSS 001436",SPECTRUM1500539,SPBio_001411,SPBio001411,SPBio-001411,"SPBio 001411",cid_6710654,cid671
0654,cid-6710654,"cid 6710654",KBio2_001436,KBio2001436,KBio2-001436,"KBio2 001436",KBio2_004004,KBio2004004,KBio2-004004,"KBio2 004004",KBio2_006572,KBio2006572,KBio2-006572,"KBio2 006572",KBio3_0018
18,KBio3001818,KBio3-001818,"KBio3 001818",BDBM200299,HMS1921A03,T0476,1500539,Abbolactone,SPIRONOLACTONE}

> <pdid>
PD001755

> <targets>
{}

> <classes>
{diuretic}

> <pubchem_cids>
{6710654}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14089

> <plate>
PLATE 001

> <well>
E10

> <supplier_cmpd_name>
Progesterone

> <ctcr_id>
6536

> <supplier_cmpd_id>
T0478

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

  6  6  0  0  0  0            999 V2000
    1.6317   -2.2458    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 C   0  0
   -0.7500   -1.0323    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  2  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14090

> <plate>
PLATE 001

> <well>
E11

> <supplier_cmpd_name>
Aminothiazole

> <ctcr_id>
5501

> <supplier_cmpd_id>
T0495

> <smiles>
Nc1sccn1

> <pd_targets>
{TSHR,HSD17B10,NOS1,NOS2,ALDH1A1}

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

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","L-Arginine turnover","Glycoprotein hormone receptors","Nitric oxide synthases"}

> <pathway_reactome>
{Disease,Metabolism,Hemostasis,"Infectious disease","Metabolism of amino acids and derivatives","Platelet homeostasis","Biological oxidations","Leishmania infection","Branched-chain amino acid catabol
ism","Nitric oxide stimulates guanylate cyclase","Infection with Mycobacterium tuberculosis","Phase I - Functionalization of compounds","Leishmania parasite growth and survival","Response of Mtb to ph
agocytosis","Ethanol oxidation","Anti-inflammatory response favouring Leishmania parasite infection","Suppression of phagosomal maturation","ADORA2B mediated anti-inflammatory cytokines production","I
nhibition of nitric oxide production"}

> <broad_targets>
{NOS2}

> <broad_moa>
{"cyclin D inhibitor"}

> <synonyms>
{2-AMINOTHIAZOLE,2AMINOTHIAZOLE,aminothiazole,96-50-4,96504,thiazol-2-amine,thiazol2amine,2-Thiazolamine,2Thiazolamine,"1,3-Thiazol-2-amine","1,3Thiazol2amine",2-Thiazolylamine,2Thiazolylamine,Abadole
,Abadol,Basedol,2-Thiazylamine,2Thiazylamine,4-Thiazolin-2-onimine,4Thiazolin2onimine,"2-Amino-1,3-thiazole","2Amino1,3thiazole",Aminothiazol,Aminothiazolum,Aminotiazol,Thiazole,2-amino,2amino,T0495,S
4198,Aminothiazole}

> <pdid>
PD001106

> <targets>
{Others,Bacterial,Fungal,Virus Protease}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{2155}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
 11  2  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14091

> <plate>
PLATE 001

> <well>
F2

> <supplier_cmpd_name>
Tioxolone

> <ctcr_id>
6665

> <supplier_cmpd_id>
T0515

> <smiles>
Oc1ccc2SC(=O)Oc2c1

> <pd_targets>
{ALPI,MAPT,HTT,CA2,MAOA,MAOB,ALPG,HPGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein",Phosphatase,Lyase,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Neuronal System","Gene expression (Transcription)","Transport of small molecules","Metabolism of proteins","Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase I
I Transcription","O2/CO2 exchange in erythrocytes","Biological oxidations","Post-translational protein modification","Phospholipid metabolism","Neurotransmitter receptors and postsynaptic signal trans
mission","Generic Transcription Pathway","Erythrocytes take up carbon dioxide and release oxygen","Phase I - Functionalization of compounds","Post-translational modification: synthesis of GPI-anchored
 proteins","Biosynthesis of specialized proresolving mediators (SPMs)","Glycerophospholipid biosynthesis","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by MECP2","
Amine Oxidase reactions","Biosynthesis of DHA-derived SPMs","Synthesis of PA","Post NMDA receptor activation events","Regulation of MECP2 expression and activity","Biogenic amines are oxidatively deam
inated to aldehydes by MAOA and MAOB","Biosynthesis of D-series resolvins","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{CA2}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{Tioxolone,4991-65-5,4991655,"6-Hydroxy-1,3-benzoxathiol-2-one","6Hydroxy1,3benzoxathiol2one",Thioxolone,"6-hydroxybenzo(d)(1,3)oxathiol-2-one","6hydroxybenzo(d)(1,3)oxathiol2one",Tioxolon,Camyna,Thio
xalone,Tioxolona,Tioxolonum,"1,3-Benzoxathiol-2-one, 6-hydroxy-","1,3Benzoxathiol2one, 6hydroxy",UNII-S0FAJ1R9CD,UNIIS0FAJ1R9CD,"6-Hydro-2-oxo-1,3-benzoxathiole","6Hydro2oxo1,3benzoxathiole",6-hydrox,
6hydrox,T0515,S2603}

> <pdid>
PD001080

> <targets>
{"Carbonic Anhydrase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{72139}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 32  0  0  1  0            999 V2000
    6.3978    0.9402    0.0000 Na  0  3
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.1237   -3.0850    0.0000 O   0  5
   -5.6924   -5.6198    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
    0.0000    7.5000    0.0000 O   0  0
    1.2990    5.2500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  9  1  0
 18 12  1  0
 18 19  1  6
 14 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 20  1  0
 27 28  1  0
 28 29  1  0
 29 13  1  0
 29 30  2  0
M  CHG  2   1   1   7  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14092

> <plate>
PLATE 001

> <well>
F3

> <supplier_cmpd_name>
Sodium dehydrocholate

> <ctcr_id>
1156

> <supplier_cmpd_id>
T0516

> <smiles>
[Na+].C[C@H](CCC([O-])=O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)CC4CC3=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SCHEMBL164694,SPECTRUM1500225,HMS501H20,HMS1920C18,HMS2091K10,CCG-40308,CCG40308,AKOS024387390,ST51040005,T0516,1500225,"Sodium dehydrocholate","SODIUM DEHYDROCHOLATE"}

> <pdid>

> <targets>
{}

> <classes>
{choleretic}

> <pubchem_cids>
{23682217}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 59 64  0  0  0  0            999 V2000
   10.2943    0.3770    0.0000 N   0  0
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -10.2827   -6.0198    0.0000 O   0  0
  -11.6914   -3.8371    0.0000 O   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 O   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    5.1828    6.0130    0.0000 O   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1924    3.0100    0.0000 O   0  0
    6.4915    3.7614    0.0000 C   0  0
    6.4873    5.2615    0.0000 O   0  0
    7.7842    6.0152    0.0000 C   0  0
    9.0854    5.2689    0.0000 C   0  0
   10.3823    6.0225    0.0000 O   0  0
    9.0896    3.7689    0.0000 C   0  0
   10.3908    3.0226    0.0000 O   0  0
    7.7927    3.0152    0.0000 C   0  0
    7.7970    1.5152    0.0000 O   0  0
    7.7769    7.5160    0.0000 C   0  0
    9.0725    8.2719    0.0000 O   0  0
    6.9087    8.0123    0.0000 O   0  0
   -0.0156    5.9928    0.0000 C   0  0
   -0.0234    7.4927    0.0000 O   0  0
   -1.3110    5.2364    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 32 34  2  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 36  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 45  1  0
 52 53  1  0
 47 54  1  0
 54 55  1  0
 54 56  2  0
 38 57  1  0
 57 58  1  0
 57 59  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14093

> <plate>
PLATE 001

> <well>
F4

> <supplier_cmpd_name>
Diammonium Glycyrrhizinate

> <ctcr_id>
3547

> <supplier_cmpd_id>
T0522

> <smiles>
N.CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(O)=O)C(O)=O

> <pd_targets>
{ABCC2,HMGB1,HSD11B1,HSD11B2,SLCO1B3,SLCO1B1,SLCO1B2,TNF,CASP3,LPL}

> <pathway_gtopdb>
{Transporter,"Unclassified protein",Enzyme,"Secreted protein","Primary active transporter",Protease,Oxidoreductase,"Electrochemical transporter",Hydrolase,"ATP-binding cassette","Cysteine protease","S
LC superfamily of solute carriers","ABCC subfamily","Cysteine protease CA clan","SLC21/SLCO family of organic anion transporting polypeptides","Cysteine protease CD clan","Cysteine protease C1A family
","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","1.-.-.- Oxidoreductases","SLC superfamily of solute carriers","Peptidases and proteinases","ABCC subfamily","SLCO family of organic ani
on transporting polypeptides","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Programmed Cell Death","Disorders of transmembrane transporters","Innate Immune System","Metabolism of lipids","Cytokine Signaling in Immune system",Apoptosis,"Met
abolism of vitamins and cofactors","ABC transporter disorders","Toll-like Receptor Cascades","Metabolism of steroids","Signaling by Interleukins","Intrinsic Pathway for Apoptosis","Metabolism of fat-s
oluble vitamins","Defective ABCC2 causes DJS","Toll Like Receptor 5 (TLR5) Cascade","Metabolism of steroid hormones","Bile acid and bile salt metabolism","Interleukin-10 signaling","Apoptotic factor-m
ediated response","Retinoid metabolism and transport","MyD88 cascade initiated on plasma membrane","Glucocorticoid biosynthesis","Recycling of bile acids and salts","Cytochrome c-mediated apoptotic re
sponse","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
{HSD11B1,HSD11B2,SLCO1B1,SLCO1B3}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{"Glycyrrhizic Acid, NH4+","Glycyrrhizin, Ammonium Salt",NSC2800,"AMMONIUM GLYCYRRHIZINATE",Stearoptenes,"Glycyrrhizic acid, ammonium salt",53956-04-0,53956040,"Glycyrrhizinic acid, ammonium salt (1:1
)",CHEMBL4436500,1406-57-1,1406571,1407-03-0,1407030,B,T0522,T6384,T2741,S2376,"Diammonium Glycyrrhizinate","Ammonium Glycyrrhizinate",Glycyrrhizin}

> <pdid>
PD000479

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{16760471,5351452,75059482}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -0.0031    7.5008    0.0000 O   0  0
   -1.3040    8.2494    0.0000 C   0  0
   -2.6017    7.4971    0.0000 O   0  0
   -1.3070    9.7502    0.0000 C   0  0
   -2.6072   10.4984    0.0000 C   0  0
   -1.2990    0.7500    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
    0.2851   -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
   -0.7338   -4.0650    0.0000 O   0  0
   -2.1972   -3.7322    0.0000 C   0  0
   -2.6400   -2.2990    0.0000 O   0  0
   -3.2179   -4.8325    0.0000 C   0  0
   -4.6805   -4.4998    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  2  7  1  1
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  3 17  1  6
 17 18  1  0
 18 19  1  0
 19  1  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 22  1  6
 20 23  1  6
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 19 28  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14094

> <plate>
PLATE 001

> <well>
F5

> <supplier_cmpd_name>
17-Beta-Estradiol-3,17-Dipropionate

> <ctcr_id>
10988

> <supplier_cmpd_id>
T2231

> <smiles>
[C@H]12[C@H]3[C@@H](c4c(CC3)cc(cc4)OC(=O)CC)CC[C@@]1([C@H](CC2)OC(=O)CC)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"7 BETA ESTRADIOL",CHEBI:31560,"estradiol dipropionate",113-38-2,113382,"113 38 2",Diovocyclin,Diovocylin,Diprostron,Estroici,Estronex,Nacyclyl,"Follicyclin P",Ovocyclin-P,OvocyclinP,"Ovocyclin P",Pr
ogynon-DP,ProgynonDP,"Progynon DP","Dimenformon dipropionate","Ovocyclin dipropionate","Oestradiol dipropionate",Endofolli,T2231,"17-Beta-Estradiol-3,17-Dipropionate"}

> <pdid>
PD001131

> <targets>
{ER,Estrogen Receptor/ERR,Progesterone Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{8225}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 33  0  0  0  0            999 V2000
   -3.7146   -4.8930    0.0000 C   0  0
   -2.5902   -3.9002    0.0000 C   0  0
   -1.1671   -4.3770    0.0000 C   0  0
   -0.0420   -3.3837    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    4.2146   -6.5095    0.0000 Cl  0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2276   -3.3960    0.0000 C   0  0
    5.5311   -1.9271    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14095

> <plate>
PLATE 001

> <well>
F6

> <supplier_cmpd_name>
Losartan

> <ctcr_id>
493

> <supplier_cmpd_id>
T0215L

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

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

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

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

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

> <broad_targets>
.

> <broad_moa>
.

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

> <pdid>
PD001204

> <targets>
{}

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

> <pubchem_cids>
{3961}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    3.8995    0.7492    0.0000 O   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.4994   -0.7539    0.0000 C   0  0
    7.7969   -1.5066    0.0000 C   0  0
    7.7939   -3.0066    0.0000 C   0  0
    6.4933   -3.7539    0.0000 N   0  0
    5.1958   -3.0013    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14096

> <plate>
PLATE 001

> <well>
F7

> <supplier_cmpd_name>
Metyrapone

> <ctcr_id>
5078

> <supplier_cmpd_id>
T0293

> <smiles>
CC(C)(c1cccnc1)C(=O)c2cccnc2

> <pd_targets>
{CYP11B1,CYP3A4,CYP11B2,LMNA,CYP1A2,CAMC}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450","Cytochrome P450 family 11","Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 CAM family","Cytochrome P450 family 11B","Cytochrom
e P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 11B1","Cytochrome P450 3A4","Cytochrome P450 11B2","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cytoch
rome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Endogenous sterols","Biosynthesis of maresins","Mitotic Anaphase",Xenobiotics,"Biosynthesis
 of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP11B1}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{54-36-4,54364,"2-Methyl-1,2-di-3-pyridyl-1-propanone","2Methyl1,2di3pyridyl1propanone",Metopirone,Methopyrapone,Metopiron,Methapyrapone,Methopirapone,Methopyrinine,Methopyrone,Metyrapon,Methbipyranon
e,Metopyrone,Mepyrapone,Metroprione,Metapirone,Metapyron,Metirapona,Met,T0293,SAM002297829,Prestw-904,Metyrapone,CPD000059134}

> <pdid>
PD000227

> <targets>
{Autophagy,Cytochrome P450}

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

> <pubchem_cids>
{4174}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14097

> <plate>
PLATE 001

> <well>
F8

> <supplier_cmpd_name>
Cyproheptadine hydrochloride

> <ctcr_id>
1615

> <supplier_cmpd_id>
T0174

> <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_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14098

> <plate>
PLATE 001

> <well>
F9

> <supplier_cmpd_name>
Dextromethorphan HBr monohydrate

> <ctcr_id>
2831

> <supplier_cmpd_id>
T0262

> <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_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14099

> <plate>
PLATE 001

> <well>
F10

> <supplier_cmpd_name>
DL-Adrenaline Hydrochloride

> <ctcr_id>
4500

> <supplier_cmpd_id>
T1071L

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 34 37  0  0  0  0            999 V2000
    5.1250    4.3735    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 O   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -0.0126    6.0112    0.0000 C   0  0
   -6.4955    0.7438    0.0000 S   0  0
   -7.7955    1.4922    0.0000 O   0  0
   -6.4976    2.2438    0.0000 O   0  0
   -6.4940   -0.7570    0.0000 N   0  0
   -7.7924   -1.5082    0.0000 C   0  0
   -7.7909   -3.0082    0.0000 C   0  0
   -6.4912   -3.7570    0.0000 N   0  0
   -6.4867   -5.2578    0.0000 C   0  0
   -5.1858   -6.0047    0.0000 C   0  0
   -5.1929   -3.0058    0.0000 C   0  0
   -5.1943   -1.5058    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  8  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 27  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14100

> <plate>
PLATE 001

> <well>
F11

> <supplier_cmpd_name>
Vardenafil

> <ctcr_id>
4695

> <supplier_cmpd_id>
T0096

> <smiles>
CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4

> <pd_targets>
{PDE1A,PDE1B,PDE5A,GPCPD1,PLIN1,PDE11A,CFTR,PDE7A,PDE7B,HNF4A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE3A,PDE3B,PDE9A,KCNH2,PDE2A,PDE10A,PDE8A,PLIN5,PDE4A,PDE4B,PDE4C,PDE4D,PDE1C,KCND3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Phosphodiesterase,"Other ion channel","Voltage-gated ion channel","Phosphodiesterase 1","Phosphodiesterase 5","Phosphodiesterase 11","Chloride channel","Ph
osphodiesterase 7","Phosphodiesterase 6","Phosphodiesterase 3","Phosphodiesterase 9","Potassium channels","Phosphodiesterase 2","Phosphodiesterase 10","Phosphodiesterase 8","Phosphodiesterase 4","Volt
age-gated calcium channel","Phosphodiesterase 1A","Phosphodiesterase 5A","Phosphodiesterase 11A","Cystic fibrosis transmembrane conductance regulator","Phosphodiesterase 7A","Phosphodiesterase 1B","Ph
osphodiesterase 6A","Phosphodiesterase 3A","Phosphodiesterase 9A","Voltage-gated potassium channel","Phosphodiesterase 2A","Phosphodiesterase 10A","Phosphodiesterase 8A","Phosphodiesterase 4A"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cyclic nucleotide turnover/signalling","Other ion channels","Nuclear hormone receptors","Voltage-gated ion channels",Phosphodiesterases,3',"5'-cyclic nucleotide (PDE
s)","Chloride channels","2A. Hepatocyte nuclear factor-4 receptors","Potassium channels","Voltage-gated calcium channels",CFTR,"Voltage-gated potassium channels"}

> <pathway_reactome>
{Hemostasis,Metabolism,Autophagy,"Signal Transduction","Gene expression (Transcription)","Muscle contraction","Developmental Biology","Platelet homeostasis","Metabolism of lipids",Macroautophagy,"Intr
acellular signaling by second messengers","RNA Polymerase II Transcription","Cardiac conduction","Signaling by GPCR","Nervous system development","Nitric oxide stimulates guanylate cyclase","Phospholi
pid metabolism","Triglyceride metabolism","Selective autophagy","DAG and IP3 signaling","Generic Transcription Pathway","Phase 3 - rapid repolarisation","GPCR downstream signalling","Phase 1 - inactiv
ation of fast Na+ channels","Axon guidance","cGMP effects","Glycerophospholipid biosynthesis","Triglyceride catabolism",Aggrephagy,"CaM pathway","Nuclear Receptor transcription pathway","G alpha (s) s
ignalling events","NCAM signaling for neurite out-growth","G alpha (i) signalling events","Hydrolysis of LPC","Calmodulin induced events","NCAM1 interactions","Visual phototransduction","Cam-PDE 1 act
ivation","The phototransduction cascade","Activation of the phototransduction cascade"}

> <broad_targets>
{PDE5A,PDE6G,PDE6H}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Vardenafil,Prestw-1356}

> <pdid>
PD009681

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{110634}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

  8  7  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
    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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14101

> <plate>
PLATE 001

> <well>
G2

> <supplier_cmpd_name>
Succinic acid

> <ctcr_id>
13680

> <supplier_cmpd_id>
T2719

> <smiles>
OC(=O)CCC(O)=O

> <pd_targets>
{EGLN1,NAHY,SUCNR1,LMNA,ALDH5A1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Carboxylic acid receptor","Succinate receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Prolyl hydroxylases","G protein-coupled receptors","GABA turnover","Succinate receptor"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Signal Transduction","Cell Cycle","Neuronal System","Cellular responses to stress","Signaling by GPCR",Mitotic,"Transmission across Chemical Synapses","Cellu
lar response to hypoxia","GPCR downstream signalling","M Phase","Neurotransmitter release cycle","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","G alpha (i) signalling even
ts","Mitotic Metaphase and Anaphase","GABA synthesis",release,"reuptake and degradation","Mitotic Anaphase","Degradation of GABA","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE
) Reformation"}

> <broad_targets>
{ALDH5A1,ASPH,BBOX1,HSD17B6,OXCT1,OXCT2,P3H1,P3H2,P3H3,P4HA1,P4HA2,PLOD1,PLOD3,SDHA,SDHB,SDHC,SDHD,SLC13A1,SLC13A2,SLC13A3,SLC25A10,SUCLA2,SUCLG1,SUCLG2,SUCNR1,TMLHE}

> <broad_moa>
{}

> <synonyms>
{"succinic acid","butanedioic acid",110-15-6,110156,"Amber acid",Asuccin,"Wormwood acid","Dihydrofumaric acid",Katasuccin,Bernsteinsaure,"ethylenesuccinic acid","1,2-Ethanedicarboxylic acid","1,2Ethan
edicarboxylic acid","1,4-Butanedioic acid","1,4Butanedioic acid",Wormwood,Butandisaeure,"Acidum su",T2719,"Succinic acid"}

> <pdid>
PD010208

> <targets>
{"Endogenous Metabolite"}

> <classes>
{"Metabolic Enzyme/Protease"}

> <pubchem_cids>
{1110}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14102

> <plate>
PLATE 001

> <well>
G3

> <supplier_cmpd_name>
Daidzein

> <ctcr_id>
2933

> <supplier_cmpd_id>
T1238

> <smiles>
Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O

> <pd_targets>
{MAOA,MAOB,ESR1,ESR2,KDM4E,SMN1,FABZ,ALDH1A1,HPGD,TP53,CA4,MAPT,NPC1,CYP3A4,NA,HSD17B10,PMP22,THPO,CYP1A2,CA12,CA7,CYP2C19,BLM,CYP2D6,CYP2C9,PYK,ALDH2,LMNA,NFKB1,PKM,RAB9A,AKR1B10,CYP19A1,UGT1A1,CACNA
1C,TRPC5,ESRRG,ESRRB,ESRRA}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein",Transporter,"Unclassified protein","Other nuclear protein","Ion channel",Oxidoreductase,"Nuclear receptor",Eraser,Reader
,Lyase,"Cytochrome P450",Hydrolase,Transferase,"Voltage-gated ion channel","Nuclear hormone receptor subfamily 3","Lysine demethylase","Methyl-lysine/arginine binding protein","Cytochrome P450 family 
3","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 19","Voltage-gated calcium channel","Transient receptor potential channel","Nuclear hormone receptor subfamily 3 group 
A","Jumonji domain-containing","Tudor domain","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 19A","Nuclear horm
one receptor subfamily 3 group B","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrom
e P450 2C19","Cytochrome P450 2D6","Cytochrome P450 2C9","Cytochrome P450 19A1","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 3 group B member 2","Nuclear
 hormone receptor subfamily 3 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","Chromatin modifying enzymes","Eicosanoid turnover","Carbonic anhydrases","SLC superfamily of solute carriers","Cytochrome P4
50","1.-.-.- Oxidoreductases","2.7.1.40 Pyruvate kinases","UDP glucuronosyltransferases (UGT)","Voltage-gated ion channels","Steroid hormone receptors","1.14.11.- Histone demethylases","Prostaglandin 
synthases","SLC65 NPC-type cholesterol transporters","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Voltage-gated calcium channels","
Transient Receptor Potential channels","3B. Estrogen-related receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Metabolism of RNA",Metabolism,"Cell Cycle","Transport of small molecules","Neuronal System","Developmental Biology",Hemostasis,"DNA Repair","I
mmune System",Disease,"RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metabolism of non-coding RNA","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpo
ints","O2/CO2 exchange in erythrocytes","Transmission across Chemical Synapses","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of amino acids and derivatives","Nervous system dev
elopment","Platelet activation","signaling and aggregation","Reversible hydration of carbon dioxide","DNA Double-Strand Break Repair",Mitotic,"Cytokine Signaling in Immune system","Metabolism of carbo
hydrates","Infectious disease","Signaling by Rho GTPases","Metabolism of vitamins and cofactors","Diseases of metabolism","Generic Transcription Pathway","PIP3 activates AKT signaling","snRNP Assembly
","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Erythrocytes take up carbon dioxide and release oxygen","Neurotr
ansmitter receptors and postsynaptic signal transmission","Plasma lipoprotein clearance","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platel
et Aggregation (Plug Formation)","Homology Directed Repair","Neurotransmitter clearance","M Phase","Signaling by Interleukins","Glucose metabolism","Influenza Infection","Rho GTPase cycle","Metabolism
 of fat-soluble vitamins","Metabolic disorders of biological oxidation enzymes","Axon guidance","Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","Ethanol oxidation",
"Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","LDL clearance","Cytochrome P450 - arranged by substrate type","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Serotonin clearance from the synaptic cleft","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling",Glycolysis,"Vi
rus Assembly and Release","RHOBTB GTPase Cycle","Retinoid metabolism and transport","Defective UGT1A1 causes hyperbilirubinemia","NCAM signaling for neurite out-growth","Netrin-1 signaling","Nuclear R
eceptor transcription pathway","Transcriptional regulation by RUNX2","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of D-seri
es resolvins","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"HDR through Homologous Recombination (HRR)","Metabolism of serotonin
","Mitotic Anaphase","Interleukin-1 signaling","Assembly of Viral Components at the Budding Site","RHOBTB3 ATPase cycle","Endogenous sterols","NCAM1 interactions","Role of second messengers in netrin-
1 signaling","Regulation of RUNX2 expression and activity","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated o
r N-dealkylated by CYP1A2","CYP2E1 reactions","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Transport of HA trimer","NA 
tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Ini
tiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESRRA,ESRRB,ESRRG,TRPC5}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{daidzein,486-66-8,486668,"4',7-Dihydroxyisoflavone","4',7Dihydroxyisoflavone",Daidzeol,"7,4'-Dihydroxyisoflavone","7,4'Dihydroxyisoflavone",7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one,7hydroxy3(4h
ydroxyphenyl)4Hchromen4one,7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one,7hydroxy3(4hydroxyphenyl)chromen4one,7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,7Hydroxy3(4hydroxyphenyl)4H1benzopyran4on
e,4H-1-Benzopyran-4-one,4H1Benzopyran4one,T1238,ST-110,200789,Daidzein,DAIDZEIN}

> <pdid>
PD002203

> <targets>
{"Negative control for Genistein."}

> <classes>
{phytoestrogen}

> <pubchem_cids>
{5281708}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 26 30  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
    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
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -0.1847   -6.2530    0.0000 N   0  0
   -0.7948   -7.6233    0.0000 C   0  0
   -0.1846   -8.9924    0.0000 C   0  0
   -1.0662  -10.2059    0.0000 C   0  0
   -2.5580  -10.0491    0.0000 C   0  0
   -3.1681   -8.6788    0.0000 C   0  0
   -2.2866   -7.4665    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  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 16 24  1  0
 24 12  1  0
 24 25  1  0
 25 26  1  0
 26  5  1  0
 26 10  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14103

> <plate>
PLATE 001

> <well>
G4

> <supplier_cmpd_name>
Yohimbine hydrochloride

> <ctcr_id>
1746

> <supplier_cmpd_id>
T2142

> <smiles>
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12

> <pd_targets>
{HTR1B,HTR1F,HTR2B,HTR5A,ADRA2C,ADRA2A,ADRA2B,HTR2A,HTR1D,CYP2D6,ADRA1A,ADRA1B,ADRA1D,CACNA1C,TOP1,HTR7,DRD2,HTR1E,HTR1A,SCN1A,SCN2A,SCN3A,DRD1,DRD3,DRD4,DRD5,CDC25A,THRB,PMP22,HPGD,MTOR,HTR6,HTR2C,KC
NJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8,KMT2A,MEN1,MAPT,NS1,ALD,KDM4E,TGR,ALDH1A1,CHRM1,CYP1A2,NFKB1,CYP3A4,IMPA1,LMNA,TSHR,HIF1A,AMPC,ADORA2B,BLM,BCHE}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Transcription factor","Unclassified protein","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel",Isomerase,Phosphatase,"Nucle
ar receptor",Kinase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Voltage-gated calcium channel","Voltage-gated sodium channel","Protein Phosphatase","Nuclear hormone receptor 
subfamily 1","Protein Kinase","Monoamine receptor","Cytochrome P450 family 2D","Serine/threonine/tyrosine protein phosphatase","Nuclear hormone receptor subfamily 1 group A","Atypical protein kinase g
roup","Serotonin receptor","Adrenergic receptor","Cytochrome P450 2D6","Dopamine receptor","Nuclear hormone receptor subfamily 1 group A member 2","Atypical protein kinase PIKK family","Atypical prote
in kinase FRAP subfamily","Epigenetic regulator","Other cytosolic protein","Other nuclear protein",Reader,Eraser,Oxidoreductase,Hydrolase,Bromodomain,"Lysine demethylase","Cytochrome P450 family 1","C
ytochrome P450 family 3","Peptide receptor (family A GPCR)","Jumonji domain-containing","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Glycohormone receptor","Acetylcholine receptor","Cytoch
rome P450 1A1","Cytochrome P450 3A4","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","DNA topoisomerases","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x
.x)","5-Hydroxytryptamine receptors",Adrenoceptors,"CYP2 family: drug metabolising subset","Voltage-gated calcium channels","Dopamine receptors","1A. Thyroid hormone receptors","Prostaglandin synthase
s",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","Chromatin modifying enzymes","Inositol phosphate turnover","1.14.11.- Histone demethylases","Acetylcholine
 receptors (muscarinic)","CYP1 family","CYP3 family","Inositol monophosphatase","Glycoprotein hormone receptors","Acetylcholine turnover","Adenosine receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Developmental Biology","Metabolism of proteins",Disease,"Cell Cycle","Gene expression (Transcription)","Signaling by GPCR","Biological oxidations","Nervous system de
velopment","Post-translational protein modification","Infectious disease","Cell Cycle Checkpoints","Metabolism of lipids","RNA Polymerase II Transcription","GPCR ligand binding","Phase I - Functionali
zation of compounds","Axon guidance",SUMOylation,"Leishmania infection","G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized pror
esolving mediators (SPMs)","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","NCAM signaling for neurite out-growth","SUMO E3 ligase
s SUMOylate target proteins","Leishmania parasite growth and survival","p53-Independent G1/S DNA damage checkpoint","Biosynthesis of DHA-derived SPMs","Transcriptional Regulation by TP53","Amine ligan
d-binding receptors",Xenobiotics,"NCAM1 interactions","SUMOylation of DNA replication proteins","Anti-inflammatory response favouring Leishmania parasite infection","p53-Independent DNA Damage Respons
e","SUMOylation of intracellular receptors","Biosynthesis of D-series resolvins","Regulation of TP53 Activity","Serotonin receptors",Adrenoceptors,"CYP2E1 reactions","ADORA2B mediated anti-inflammator
y cytokines production","Dopamine receptors","Ubiquitin Mediated Degradation of Phosphorylated Cdc25A","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation","Neuronal System
","Immune System","Cellular responses to external stimuli","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Inositol phosphate metabolism",Mitotic,"Cellular responses to 
stress","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by Interleukins","Synthesis of IP2",IP,"and Ins in the cytosol","M Phase","Cellular response to hypoxia","Activatio
n of NMDA receptors and postsynaptic events","Ethanol oxidation","Interleukin-1 family signaling","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor A
lpha","Post NMDA receptor activation events","Interleukin-1 signaling","Biosynthesis of maresins","Mitotic Anaphase","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","Aro
matic 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","Initiation of Nuclea
r Envelope (NE) Reformation","DNA Repair","DNA Double-Strand Break Repair","Homology Directed Repair","Phospholipid metabolism","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Glycerophospholipid biosynthesis","HDR through Homologous Recombination (HRR)","Synthesis of PC","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and st
rand exchange"}

> <broad_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD2,DRD3,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR5A,HTR7,KCNJ1,KCNJ10,KCNJ11,KCNJ12,KCNJ14,KCNJ15,KCNJ8}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{beta-Yohimbine,betaYohimbine,549-84-8,549848,Isorauhimbin,NSC407306,CHEBI:48565,"methyl 17-hydroxy-20xi-yohimban-16-carboxylate","methyl 17hydroxy20xiyohimban16carboxylate","3-Epirauwolscine; 3-epi-R
auwolscine","3Epirauwolscine; 3epiRauwolscine","Methyl 17-hydroxyyohimban-16-carboxylate","Methyl 17hydroxyyohimban16carboxylate",alpha-Yohimbine;Corynanthidine;Isoyohimbine,alphaYohimbine;Corynanthid
ine;Isoyohimbine,483-09-0,483090,Cor,T2142,T4429,"NSC 407306","Yohimbine hydrochloride","Rauwolscine hydrochloride",Rauhimbin}

> <pdid>
PD001539

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{2866}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14104

> <plate>
PLATE 001

> <well>
G5

> <supplier_cmpd_name>
Noscapine hydrochloride

> <ctcr_id>
11322

> <supplier_cmpd_id>
T0981

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 31  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  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 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
   -5.3400    4.4931    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0  1  0  0  0
   -8.9965    2.2881    0.0000 C   0  0
  -10.4964    2.2977    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0  2  0  0  0
   -7.0566    4.9161    0.0000 O   0  0
   -8.5210    5.2447    0.0000 C   0  0
   -9.5369    4.1410    0.0000 C   0  0
   -8.9693    6.6761    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  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  3  0
 16 19  1  0
 19 12  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24  9  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 28  2  3
 28  5  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14105

> <plate>
PLATE 001

> <well>
G6

> <supplier_cmpd_name>
Ethynodiol diacetate

> <ctcr_id>
3028

> <supplier_cmpd_id>
T0996

> <smiles>
CC(=O)O[C@H]1CCC2C3CC[C@@]4(C)C(C[C@@H](C#C)[C@@H]4OC(C)=O)C3CCC2=C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS2093J20,Pharmakon1600-01505979,Pharmakon160001505979,NSC759288,CCG-213586,CCG213586,NSC-759288,SBI-0206882.P001,SBI0206882.P001,AB01563338_01,AB0156333801,AB01563338-01,"AB01563338 01",SR-05000001
840,SR05000001840,SR-05000001840-1,SR050000018401,1505979,"ETHYNODIOL DIACETATE"}

> <pdid>

> <targets>
{}

> <classes>
{progestin}

> <pubchem_cids>
{45114155}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 20 23  0  0  0  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    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
   -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
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    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
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14106

> <plate>
PLATE 001

> <well>
G7

> <supplier_cmpd_name>
Aquacrine

> <ctcr_id>
7976

> <supplier_cmpd_id>
T1009

> <smiles>
CC12CCC3C(CCc4cc(O)ccc34)C1CCC2=O

> <pd_targets>
{MAPT,SERPINA6,HSD17B1,HIF1A,BLM,HSD17B10,CYP3A4,CYP1A2,PGR,ESR1,ESR2,LMNA,NFKB1,PMP22,STS,AR,NFO,CYP19A1,ALOX15,SHBG,HTR2B,SLC6A4,ABCG2,SLCO1A1}

> <pathway_gtopdb>
{"Other cytosolic protein","Secreted protein",Enzyme,"Transcription factor","Other nuclear protein","Unclassified protein","Membrane receptor",Transporter,Oxidoreductase,"Cytochrome P450","Nuclear rec
eptor",Hydrolase,"Family A G protein-coupled receptor","Electrochemical transporter","Primary active transporter","Cytochrome P450 family 3","Cytochrome P450 family 1","Nuclear hormone receptor subfam
ily 3","Cytochrome P450 family 19","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","ATP-binding cassette","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclea
r hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 19A","Monoamine receptor","SLC06 neurotransmitter transporter family","ABCG subfamily","S
LC21/SLCO family of organic anion transporting polypeptides","Cytochrome P450 3A4","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 g
roup A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 19A1","Serotonin receptor"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter
 family","CYP3 family","CYP1 family","Steroid hormone receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families",Lipoxygenases,"5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family","
ABCG subfamily","3A. Estrogen receptors","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Neuronal System",Metabolism,"Signal Transduction","Cellular responses to external stimuli","DNA Repair","Gene expression (Transcription)","Cell Cycle","Immune System","Developmental Biology","Transm
ission across Chemical Synapses","Metabolism of lipids","Signaling by GPCR","Cellular responses to stress","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Biological oxid
ations","RNA Polymerase II Transcription","Intracellular signaling by second messengers",Mitotic,"Cytokine Signaling in Immune system","Nervous system development","Abacavir transport and metabolism",
"Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","GPCR downstream signalling","Cellular response to hypoxia","Homology Directed Repair","Branched-chain amino 
acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Generic Transcription Pathway","PIP3 activates AKT signaling","M Phase","Signal
ing by Interleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Sphingolipid metabolism","GPCR ligand binding","Neurotransmitter clearance","Abacavir transmembrane transport","A
ctivation of NMDA receptors and postsynaptic events","Metabolism of steroid hormones","G alpha (i) signalling events","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","HDR th
rough Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX1","Negative
 regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Glycosphingolipid metabolism","Transcriptional regulation by RUNX2","Biosynthesis of DPA-derived
 SPMs","Class A/1 (Rhodopsin-like receptors)","Serotonin clearance from the synaptic cleft","Post NMDA receptor activation events","Glucocorticoid biosynthesis","Visual phototransduction","HDR through
 Homologous Recombination (HRR)","Biosynthesis of maresins",Xenobiotics,"RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic Anaphase","
Interleukin-1 signaling","RUNX2 regulates bone development","Endogenous sterols","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Activation of AMPK downstream of NMDARs","The canonical
 retinoid cycle in rods (twilight vision)","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear 
Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","RUNX2 regulates osteoblast differentiation","Biosynthesis of DPAn-3-derived protectins and resolvins","Serotonin receptors","Pre
synaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist","estrogenic hormone"}

> <synonyms>
{Estrone-d4,Estroned4,"Estrone d4",Estrona,"Menformon A",E1;Oestrone,"Unden (pharmaceutical)",Crinovaryl,Cristallovar,Endofolliculina,Follestrine,Follestrol,Hormofollin,Hormovarine,Ketodestrin,Sollicu
lin,Thelestrin,Thynestron,Aquacrine,Crystogen,De,NSC9699}

> <pdid>
PD002339

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{698}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14107

> <plate>
PLATE 001

> <well>
G8

> <supplier_cmpd_name>
Prednisone

> <ctcr_id>
4035

> <supplier_cmpd_id>
T1018

> <smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <pd_targets>
{HIF1A,HSD17B10,NR3C1,KMT2A,MEN1,RORC,ALDH1A1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Epigenetic regulator",Oxidoreductase,"Nuclear receptor",Reader,"Nuclear hormone receptor subfamily 3",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormon
e receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","1F. Retinoic acid-related orphans","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Gene expression (Transcription)","Cellular responses to stress","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Bio
logical oxidations","Cellular response to hypoxia","Branched-chain amino acid catabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","Oxygen-dependent proline hydroxyla
tion of Hypoxia-inducible Factor Alpha","FOXO-mediated transcription","Transcriptional regulation by RUNX3","Ethanol oxidation","FOXO-mediated transcription of oxidative stress","metabolic and neurona
l genes","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{HSD11B1,NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{prednisone,53-03-2,53032,Dehydrocortisone,Decortin,Deltasone,Meticorten,Orasone,Rectodelt,Ultracorten,Dacortin,Encorton,"1,2-Dehydrocortisone","1,2Dehydrocortisone",Deltacortisone,Deltacortone,Ancort
one,Colisone,Decortancyl,Decortisyl,Deltison,Encortone,Paracort,Prednilon,SAM002264641,Prestw-77,CPD001227202,Prednisone}

> <pdid>
PD001789

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5865}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 20 23  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -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
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14108

> <plate>
PLATE 001

> <well>
G9

> <supplier_cmpd_name>
Estradiol

> <ctcr_id>
390

> <supplier_cmpd_id>
T1048

> <smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <pd_targets>
{ESR1,ESR2,AR,AOX1,SHBG,GPER1,LMNA,MAPT,PMP22,ALOX15,SULT1A1,TSHR,ESRRA,KCNMA1,CYP3A4,BLM,PGR,SERPINA6,HSD17B10,ALDH1A1,CYP1B1,RECQL,ESRRB,SMN1,SLC22A1,SLC6A4,SLC22A3,CACNA1C,GPBAR1,NR3C1,CYP2B6,STS,S
LC6A3,SLCO1A1,SLC22A2,NR1I2,CHRNA4,MT-ATP6,BECN1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Membrane receptor","Other nuclear protein","Other cytosolic protein","Unclassified protein","Ion channel","Epigenetic regulator",Transporter,"Nuclear
 receptor",Oxidoreductase,"Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Cytochrome P450",Reader,"Electrochemical transporter",Hydrolase,"Ligand-gated ion channel","Nuc
lear hormone receptor subfamily 3","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Potassium channels","Cytochrome P450 family 3","Cytochrome P450 family 1","Methyl-lysin
e/arginine binding protein","SLC superfamily of solute carriers","Voltage-gated calcium channel","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Nicotinic acetylcholine receptor","N
uclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Nuclear hormone receptor subfamily 3 g
roup B","Calcium-activated potassium channel","Cytochrome P450 family 3A","Cytochrome P450 family 1B","Tudor domain","SLC22 family of organic cation and anion transporters","SLC06 neurotransmitter tra
nsporter family","Cytochrome P450 family 2B","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 1 group I","Nicotinic acetylcholine receptor alpha subun
it","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group C member 4","Steroid-like ligand recepto
r","Nuclear hormone receptor subfamily 3 group B member 1","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrome P450 1B1","Nuclear hormone receptor subfamily 3 gro
up B member 2","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2B6","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels",Transporters,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Voltage-gated ion channels","Cytochrome P450","SLC superfamily of solute
 carriers","Ligand-gated ion channels","F-type and V-type ATPases","Steroid hormone receptors","G protein-coupled estrogen receptor",Lipoxygenases,"Glycoprotein hormone receptors","3B. Estrogen-relate
d receptors","Potassium channels","CYP3 family","CYP1 family","SLC22 family of organic cation and anion transporters","SLC6 neurotransmitter transporter family","Voltage-gated calcium channels","Bile 
acid receptor","CYP2 family: drug metabolising subset","1I. Vitamin D receptor-like receptors","Nicotinic acetylcholine receptors","F-type ATPase","3A. Estrogen receptors","3C. 3-Ketosteroid receptors
","Calcium- and sodium-activated potassium channels","Organic cation transporters (OCT)","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Metabolism,"Cell Cycle","Neuronal System","Developmental Biology",Disease,Hemostasis,"DNA Repair","Metabolism of RNA","Transport of small molec
ules","Metabolism of proteins","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metabolism of vitamins and cofactors","Signaling by GPCR",Mitotic,"Transmission across 
Chemical Synapses","Nervous system development","Metabolism of lipids","Biological oxidations","Infectious disease","Platelet homeostasis","DNA Double-Strand Break Repair","Metabolism of amino acids a
nd derivatives","Metabolism of non-coding RNA","SLC-mediated transmembrane transport","Disorders of transmembrane transporters","Post-translational protein modification","The citric acid (TCA) cycle a
nd respiratory electron transport","Generic Transcription Pathway","PIP3 activates AKT signaling","Metabolism of water-soluble vitamins and cofactors","GPCR ligand binding","M Phase","Neurotransmitter
 receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","Phase II - Conjugation of
 compounds","Leishmania infection","Nitric oxide stimulates guanylate cyclase","Homology Directed Repair","Metabolism of steroids","Branched-chain amino acid catabolism","Phase I - Functionalization o
f compounds","snRNP Assembly","Transport of bile salts and organic acids","metal ions and amine compounds","Neurotransmitter clearance","Axon guidance","Sphingolipid metabolism","SLC transporter disor
ders",SUMOylation,"Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production by uncoupling proteins.","SARS-CoV Infections","Transcriptional regulation by RUNX1","N
egative regulation of the PI3K/AKT network","Transcriptional regulation by RUNX2","Vitamins B6 activation to pyridoxal phosphate","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and Anaphase
","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Cytosolic sulfonation of small molecules","Leishmania parasite growth and survival","cGMP effects","Biosynt
hesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Metabolism of steroid hormones","Ethanol oxidation","Cytochrome P450 - arranged by substrate t
ype","Nuclear Receptor transcription pathway","Organic cation/anion/zwitterion transport","Serotonin clearance from the synaptic cleft","NCAM signaling for neurite out-growth","FOXO-mediated transcrip
tion","Glycosphingolipid metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","SUMO E3 ligases SUMOylate target proteins","Acetylcholine binding and downstream events","Format
ion of ATP by chemiosmotic coupling","SARS-CoV-1 Infection","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX2 regulates bone developmen
t","Peptide ligand-binding receptors","Mitotic Anaphase","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Anti-inflammatory response favouring Leishmania parasite infection","Regu
lation of RUNX2 expression and activity","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","Glucocorticoid biosynthesis","Endogenous sterols","Organic cation transport","NCAM1 in
teractions","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes",Xenobiotics,"SUMOylation of intracellular receptors","Postsynaptic nicotinic acetylcholine receptors","Tran
slation of Replicase and Assembly of the Replication Transcription Complex","RUNX2 regulates osteoblast differentiation","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","B
iosynthesis of DPAn-3-derived protectins and resolvins","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","CYP2
E1 reactions","Highly calcium permeable postsynaptic nicotinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchan
ge"}

> <broad_targets>
{ESR1,ESR2,GPER1,KCNMA1,NR1I2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{RESTW44,estradiol,beta-Estradiol,betaEstradiol,17beta-Estradiol,17betaEstradiol,50-28-2,50282,Oestradiol,Dihydrofolliculin,Estrace,Ovocyclin,Vivelle,progynon,Dihydrotheelin,Dihydroxyestrin,Aquadiol,D
iogynets,Gynergon,Gynoestryl,Diogyn,Oestroglandol,Aerodiol,Corpagen,Dimenformon,Estrovite,T3378,T1048,SAM001247032,Prestw-441,17±-Estradiol,Estradiol,CPD000059126,"Estradiol-17 beta"}

> <pdid>
PD002343

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5757}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 21 17  0  0  0  0            999 V2000
   15.1943   -1.8789    0.0000 O   0  0
   12.6943   -1.8789    0.0000 O   0  0
   10.1943   -1.8789    0.0000 O   0  0
    7.6943   -1.8789    0.0000 Na  0  3
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.4999    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 N   0  0
    5.1945   -1.5074    0.0000 C   0  0
    3.8933   -3.7570    0.0000 P   0  0
    3.8912   -5.2570    0.0000 O   0  0
    5.1912   -4.5090    0.0000 O   0  0
    5.1937   -3.0093    0.0000 O   0  0
    1.2704   -2.2385    0.0000 P   0  0
   -0.0294   -2.9873    0.0000 O   0  0
   -0.0281   -1.4875    0.0000 O   0  0
    1.2713   -0.7385    0.0000 O   0  5
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
M  CHG  2   4   1  21  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14109

> <plate>
PLATE 001

> <well>
G10

> <supplier_cmpd_name>
Risedronate Sodium

> <ctcr_id>
3058

> <supplier_cmpd_id>
T1041

> <smiles>
O.O.O.[Na+].OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS2093H12,MFCD21091147,"Monosodium Risedronate Hemipentahydrate",T1041,1505944,"Risedronate Sodium","RISEDRONATE SODIUM HYDRATE"}

> <pdid>

> <targets>
{}

> <classes>
{"calcium regulator"}

> <pubchem_cids>
{45114147}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    7.8003    1.4887    0.0000 C   0  0
    9.0990    0.7365    0.0000 C   0  0
   10.4003    1.4842    0.0000 C   0  0
   10.4029    2.9842    0.0000 C   0  0
   11.6989    0.7320    0.0000 C   0  0
   11.6978   -0.7689    0.0000 C   0  0
   10.3979   -1.5174    0.0000 O   0  0
   12.9957   -1.5207    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14110

> <plate>
PLATE 001

> <well>
G11

> <supplier_cmpd_name>
Tretinoin

> <ctcr_id>
4718

> <supplier_cmpd_id>
T1051

> <smiles>
CC1=C(\C=C\C(C)=C\C=C\C(C)=C/C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{Isotretinoin,"13-cis-Retinoic acid","13cisRetinoic acid",4759-48-2,4759482,Accutane,Roaccutane,"Neovitamin A acid","13-cis-Vitamin A acid","13cisVitamin A acid","13-cis retinoic acid","13cis retinoic
 acid",Claravis,Amnesteem,Isotrex,Teriosal,Sotret,ISOTRETINON,isotretinoino,Isotretinoine,Isotretinoinum,Roaccutan,1,T1611,T1051,SAM002548955,1502013,Prestw-256,Tretinoin,CPD000471891}

> <pdid>
PD001430

> <targets>
{}

> <classes>
{antineoplastic,antiacne}

> <pubchem_cids>
{5282379}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 42 47  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    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
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    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   -0.7410    0.0000 C   0  0
   -7.8525   -1.3573    0.0000 C   0  0
   -8.1608   -2.8253    0.0000 C   0  0
   -8.8523   -0.2391    0.0000 O   0  0
   -8.0978    1.0573    0.0000 C   0  0
   -8.7032    2.4298    0.0000 O   0  0
   -6.6317    0.7404    0.0000 O   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
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.1815   -9.7846    0.0000 C   0  0
    2.6502  -10.0894    0.0000 C   0  0
    3.1207  -11.5137    0.0000 C   0  0
    2.1224  -12.6333    0.0000 C   0  0
    0.6537  -12.3286    0.0000 C   0  0
    0.1832  -10.9042    0.0000 C   0  0
   -1.2862  -10.5994    0.0000 C   0  0
   -1.8838   -9.2375    0.0000 N   0  0
   -3.3745   -9.4039    0.0000 O   0  0
   -3.6769  -10.8731    0.0000 C   0  0
   -5.0433  -11.4920    0.0000 O   0  0
   -2.3731  -11.6147    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 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  3
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  1  0
 10 22  2  0
 22  6  1  0
 22 23  1  0
 23  4  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
 28 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
 36 37  1  0
 37 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 37  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14111

> <plate>
PLATE 001

> <well>
H2

> <supplier_cmpd_name>
Azilsartan

> <ctcr_id>
2900

> <supplier_cmpd_id>
T1057

> <smiles>
CCOc1nc2cccc(C(=O)OCC3=C(C)OC(=O)O3)c2n1Cc4ccc(cc4)c5ccccc5C6=NOC(=O)N6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Azilsartan Medoxomil",S3057,Azilsartan}

> <pdid>

> <targets>
{RAAS}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{11238823}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 25  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    2.3946    6.2666    0.0000 C   0  0
    1.7758    7.6330    0.0000 C   0  0
    0.2850    7.4666    0.0000 C   0  0
   -0.7319    8.5693    0.0000 O   0  0
    0.0000    6.0000    0.0000 C   0  0  2  0  0  0
   -1.2212    6.8710    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12  7  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 17  1  0
 17  3  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14112

> <plate>
PLATE 001

> <well>
H3

> <supplier_cmpd_name>
Formestane

> <ctcr_id>
3187

> <supplier_cmpd_id>
T1099

> <smiles>
CC1=C2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]2(C)CCC1=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{KBio3_002475,KBio3002475,KBio3-002475,"KBio3 002475",Spectrum_001593,Spectrum001593,Spectrum-001593,"Spectrum 001593",SpecPlus_000828,SpecPlus000828,SpecPlus-000828,"SpecPlus 000828",Spectrum2_000029
,Spectrum2000029,Spectrum2-000029,"Spectrum2 000029",Spectrum3_001618,Spectrum3001618,Spectrum3-001618,"Spectrum3 001618",Spectrum4_000590,Spectrum4000590,Spectrum4-000590,"Spectrum4 000590",Spectrum5
_001328,Spectrum5001328,Spectrum5-001328,"Spectrum5 001328",BSPBio_003255,BSPBio003255,BSPBio-003255,"BSPBio 003255",KBioGR_001060,KBioGR001060,KBioGR-001060,"KBioGR 001060",KBioSS_002073,KBioSS002073
,KBioSS-002073,"KBioSS 002073",DivK1c_006924,DivK1c006924,DivK1c-006924,"DivK1c 006924",SPECTRUM1504116,SPBio_000097,SPBio000097,SPBio-000097,"SPBio 000097",KBio1_001868,KBio1001868,KBio1-001868,"KBio
1 001868",KBio2_002073,KBio2002073,KBio2-002073,"KBio2 002073",KBio2_004641,KBio2004641,KBio2-004641,"KBio2 004641",KBio2_0,KBio20,KBio2-0,"KBio2 0",1504116,FORMESTANE}

> <pdid>
PD001277

> <targets>
{}

> <classes>
{antineoplastic,"aromatase inhibitor"}

> <pubchem_cids>
{6708789}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 31  0  0  0  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 14 16  1  0
 16  5  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  0
 21 23  1  0
 23  2  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14113

> <plate>
PLATE 001

> <well>
H4

> <supplier_cmpd_name>
Dexamethasone (DHAP)

> <ctcr_id>
824

> <supplier_cmpd_id>
T1076

> <smiles>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO

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

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

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

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

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

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Hormezon,Valisone,"9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione","9Fluoro11,17,21trihydroxy16methylpregna1,4diene3,20dione",Celestone,Bebate,.beta.-Methasone,.beta.Methasone,".be
ta.-Methasone alcohol",".beta.Methasone alcohol",NSC39470,9-Fluoro-16.beta.-methylprednisolone,9Fluoro16.beta.methylprednisolone,"Prednisolone, 9-fluoro-16.beta.-methyl-","Prednisolone, 9fluoro16.beta
.methyl",GF12091,SAM002589959,S1322,CPD000339803,"Dexamethasone (DHAP)"}

> <pdid>
PD002388

> <targets>
{"IL Receptor",Autophagy}

> <classes>
{Others}

> <pubchem_cids>
{3003}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 36  0  0  0  0            999 V2000
    3.3920   -1.3678    0.0000 C   0  0
    1.9632   -0.9113    0.0000 O   0  0
    0.8522   -1.9204    0.0000 C   0  0
    1.1734   -3.3856    0.0000 C   0  0
    0.0651   -4.3964    0.0000 C   0  0
   -1.3644   -3.9419    0.0000 C   0  0
   -1.6856   -2.4767    0.0000 C   0  0
   -0.5773   -1.4659    0.0000 C   0  0
   -1.3807   -0.1983    0.0000 C   0  0
   -1.9960   -1.8861    0.0000 C   0  0
   -0.7725   -1.0114    0.0000 C   0  0
   -1.2994    0.4363    0.0000 C   0  0
   -0.7655    1.9188    0.0000 C   0  0
    0.7215    1.8550    0.0000 C   0  0
    1.2124    0.4527    0.0000 C   0  0
    0.7083   -1.0580    0.0000 C   0  0
    0.0327   -0.3280    0.0000 C   0  0
   -1.8323    1.0426    0.0000 C   0  0
   -2.4733   -4.9532    0.0000 C   0  0
   -2.1545   -6.4190    0.0000 C   0  0
   -3.2644   -7.4280    0.0000 C   0  0
   -4.6932   -6.9713    0.0000 C   0  0
   -5.8031   -7.9803    0.0000 C   0  0
   -7.2319   -7.5236    0.0000 C   0  0
   -7.5508   -6.0579    0.0000 C   0  0
   -6.4409   -5.0489    0.0000 C   0  0
   -5.0121   -5.5056    0.0000 C   0  0
   -3.9022   -4.4966    0.0000 C   0  0
   -8.3445   -8.5309    0.0000 C   0  0
   -8.0282   -9.9971    0.0000 O   0  0
   -9.7726   -8.0721    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 15 17  1  0
 17  9  1  0
 13 18  1  0
 18  9  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14114

> <plate>
PLATE 001

> <well>
H5

> <supplier_cmpd_name>
Adapalene

> <ctcr_id>
42

> <supplier_cmpd_id>
T1093

> <smiles>
COc1ccc(cc1C23CC4CC(CC(C4)C2)C3)c5ccc6cc(ccc6c5)C(O)=O

> <pd_targets>
{RARB,RARG,RORC,LMNA,RARA,GROES,GROL,HSPD1,HSPE1,TDP1,BLM,GLRA1,RXRB,RXRG,RXRA,JUN,TLR2,GOT1}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein","Unclassified protein","Other cytosolic protein",Enzyme,"Ion channel","Membrane receptor","Nuclear receptor",Hydrolase,"Ligand-gated ion channel","Toll-
like and Il-1 receptors",Transferase,"Nuclear hormone receptor subfamily 1","Glycine receptor","Nuclear hormone receptor subfamily 2","Nuclear hormone receptor subfamily 1 group B","Nuclear hormone re
ceptor subfamily 1 group F","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Nuclear horm
one receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B
 member 3","Nuclear hormone receptor subfamily 2 group B member 1"}

> <pathway_chembl>
{Receptors,"Ion channels","Nuclear hormone receptors","Ligand-gated ion channels","Catalytic receptors","1B. Retinoic acid receptors","1F. Retinoic acid-related orphans","Glycine receptors","2B. Retin
oid X receptors","Pattern recognition receptors","Toll-like receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Metabolism of proteins","DNA Repair","Neuronal System",Metabolism,"Immune System","RNA Polymerase II Transcription",Mitotic,"Post-translational protein
 modification","DNA Double-Strand Break Repair","Transmission across Chemical Synapses","Metabolism of lipids","Innate Immune System","Metabolism of amino acids and derivatives","Generic Transcription
 Pathway","M Phase",SUMOylation,"Nonhomologous End-Joining (NHEJ)","Homology Directed Repair","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","Nuclear Receptor transcription pathway","Transcriptional regulation by RUNX3","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Bile acid and bile salt metabolism","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 2 (TLR2) Cascade","Methio
nine salvage pathway","RUNX3 Regulates Immune Response and Cell Migration","Mitotic Anaphase","SUMOylation of intracellular receptors","HDR through Homologous Recombination (HRR)","Synthesis of bile a
cids and bile salts","MyD88 cascade initiated on plasma membrane","Toll Like Receptor TLR6:TLR2 Cascade","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange","Synthesis of b
ile acids and bile salts via 27-hydroxycholesterol","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase
 of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{RARA,RARB,RARG,RXRA,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{106685-40-9,106685409,Differin,"6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid","6(3(Adamantan1yl)4methoxyphenyl)2naphthoic acid",Adapaleno,Adapalenum,"Adapalenum (INN-Latin)","Adapalenum (I
NNLatin)","Adapaleno (INN-Spanish)","Adapaleno (INNSpanish)",CD-271,CD271,"CD 271","6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid","6(3(1Adamantyl)4methoxyphenyl)2naphthoic acid",6-(3-(1-adaman
ty,6(3(1adamanty,T1093,S1276,Adapalene}

> <pdid>
PD001297

> <targets>
{Others,Apoptosis,Autophagy,RAR/RXR}

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

> <pubchem_cids>
{60164}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 34 36  0  0  1  0            999 V2000
   10.2961    2.6232    0.0000 Cl  0  0
    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  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
    3.8971    3.7500    0.0000 C   0  0
    3.8971    5.2500    0.0000 C   0  0
    5.1961    6.0001    0.0000 C   0  0
    5.1961    7.5001    0.0000 C   0  0
    3.8970    8.2500    0.0000 C   0  0
    2.5980    7.5000    0.0000 C   0  0
    1.2990    8.2500    0.0000 O   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
   -1.2991    3.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    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 O   0  0
    0.0000    6.0000    0.0000 O   0  0
    6.4974    5.2523    0.0000 N   0  0
    7.7954    6.0042    0.0000 C   0  0
    6.5001    3.7523    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  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
 14 16  2  0
 16 10  1  0
 16 17  1  0
 17 18  2  3
 18  8  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  6  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  5  1  0
 28 29  2  0
 23 30  1  0
 17 31  1  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14115

> <plate>
PLATE 001

> <well>
H6

> <supplier_cmpd_name>
Minocycline hydrochloride

> <ctcr_id>
7003

> <supplier_cmpd_id>
T1101

> <smiles>
Cl.CN(C)[C@H]1C2CC3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(=O)N)C1=O)O)O)N(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Minocin,Minomycin,CHEBI:50697,SCHEMBL11297721,SCHEMBL22117619,"MINOCYCLINE HYDROCHLORIDE",13614-98-7,"Minocycline HCl",Arestin,Solodyn,Periocline,"Minocycline (hydrochloride)",Vectrin,Minomax,UNII-00
20414E5U,"Mynocine hydrochloride",C23H28ClN3O7,0020414E5U,"Minocycline, Hydrochloride",Tri-mino,DSSTox_CID_24545,DSSTox_RID_80306,DSSTox_GSID_44545,Lederderm,Mynocine,Acnez,Ximino,"Minomycin chloride"
,NSC-141993,"EINECS 237-099-7","Minocycline hydrochloride (internal use)",C23H27N3O7.HCl,MFCD00083669,"Minocycline, HCl",NCGC00096006-01,Prestwick_626,"Arestin (TN)","Dynacin (TN)","Minocin (TN)","Sol
odyn (TN)","Minocycline hydrochloride (USP:JAN)",Minocyclinhydrochlorid,"minomycin hydrochloride",SCHEMBL2537,CAS-13614-98-7,MLS002548863,SPECTRUM1500414,"7-Dimethylamino-6-demethyl-6-deoxytetracyclin
e, HCl",FXFM-244,"Minocycline hydrochloride, 97",CHEMBL1200881,CHEMBL4576719,DTXSID8044545,HMS1568P12,Pharmakon1600-01500414,BCP06597,Tox21_111250,Tox21_113183,Tox21_301590,"10118-90-8 (base)",CCG-401
07,NSC757120,s4226,"Minocycline hydrochloride, crystalline",AKOS015951312,"Minocycline hydrochloride (JP17/USP)",Tox21_111250_1,CS-1256,NC00460,NSC-757120,NCGC00178854-03,NCGC00255988-01,AC-22362,AS-7
5306,HY-17412,S051,SMR001906766,M2288,D00850,J10198,W-5076,"Minocycline, Hydrochloride - CAS 13614-98-7",614M987,SR-01000075625,Q-201407,SR-01000075625-1,Q27104777,"Minocycline hydrochloride, Antibiot
ic for Culture Media Use Only","Minocycline hydrochloride, European Pharmacopoeia (EP) Reference Standard",SAM002264621,CPD001906766}

> <pdid>
PD033041

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{54751657,54685925}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 36  0  0  1  0            999 V2000
    1.6391   -7.2459    0.0000 C   0  0
    1.1939   -5.8135    0.0000 C   0  0
    0.7485   -4.3803    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6873   -2.7330    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8991    0.7525    0.0000 C   0  0
   -5.1969    1.5045    0.0000 C   0  0
   -5.1945    3.0045    0.0000 C   0  0
   -3.8943    3.7525    0.0000 C   0  0
   -2.5965    3.0004    0.0000 C   0  0
   -6.4916    3.7597    0.0000 N   0  0
   -6.4870    5.2597    0.0000 C   0  0
   -7.7931    3.0140    0.0000 C   0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  2  3
 19  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  4  1  0
 22  8  1  0
 22 23  1  6
 20 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14116

> <plate>
PLATE 001

> <well>
H7

> <supplier_cmpd_name>
Mifepristone

> <ctcr_id>
2079

> <supplier_cmpd_id>
T1102

> <smiles>
CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C

> <pd_targets>
{NR3C1,PGR,AR,NR3C2,ABCB1A,ESR1,FTL,BLM,GMNN,LMNA,MAPK1,RORC,NPSR1,CYP3A4,CYP2C8,HTT,NFO,MAPK14,PMP22,ESR2,ALOX15,CYP2C9,NR1I2,MTOR,ADRA2B,ABCB11,OPRM1,OPRK1,FYN,SIGMAR1}

> <pathway_gtopdb>
{"Transcription factor",Transporter,"Other nuclear protein","Unclassified protein",Enzyme,"Membrane receptor","Nuclear receptor","Primary active transporter",Kinase,Protease,"Family A G protein-couple
d receptor","Cytochrome P450",Hydrolase,Oxidoreductase,"Nuclear hormone receptor subfamily 3","ATP-binding cassette","Protein Kinase","Nuclear hormone receptor subfamily 1","Cysteine protease","Peptid
e receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Nuclear hor
mone receptor subfamily 3 group A","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","Cytochrome P450 fami
ly 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group I","Atypical protein kinase group","Monoamine receptor","TK protein kinase group","Nuclear hormone receptor subfamily 3 g
roup C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormon
e receptor subfamily 3 group A member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Neuropeptide receptor","Cytochrome P4
50 3A4","Cytochrome P450 2C8","Nuclear hormone receptor subfamily 3 group A member 2","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group I member 2","Atypical protein kinase PIKK family
","Adrenergic receptor","Opioid receptor","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","CMGC protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine protein
 kinase SrcA"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Other protein targets","Nuclear hormone receptors","ATP-binding cassette transporter family","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Cytochrome P450","Ei
cosanoid turnover","Catalytic receptors","Sigma receptors","Steroid hormone receptors","ABCB subfamily","CMGC: Containing CDK",MAPK,GSK3,"CLK families","1F. Retinoic acid-related orphans","Neuropeptid
e S receptor","CYP3 family","CYP2 family: drug metabolising subset",Lipoxygenases,"1I. Vitamin D receptor-like receptors",Atypical,Adrenoceptors,"Opioid receptors","Receptor kinases","3C. 3-Ketosteroi
d receptors","3A. Estrogen receptors","Mitogen-activated protein kinases (MAP kinases)","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","TK: Tyrosine kinase","ERK subfamily","p38 subfa
mily","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","Vesicle-mediated transport","DNA Repair","Cell Cycle","Immune System",Disease,Metabolism,"Developmental Biology","Signal Transduction","RNA
 Polymerase II Transcription","Post-translational protein modification","Membrane Trafficking","DNA Double-Strand Break Repair",Mitotic,"Innate Immune System","Infectious disease","Metabolism of lipid
s","Biological oxidations","Nervous system development","Intracellular signaling by second messengers","Signaling by GPCR","Generic Transcription Pathway",SUMOylation,"trans-Golgi Network Vesicle Budd
ing","Homology Directed Repair","Mitotic G1 phase and G1/S transition","M Phase","Toll-like Receptor Cascades","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Phase
 I - Functionalization of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","PIP3 activates AKT signaling","GPCR ligand binding","Metabolism of steroids","GPCR downstream sig
nalling","HIV Infection","SARS-CoV Infections","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","Transcriptional regulation by RUNX1","Go
lgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade
","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by MECP2
","Negative regulation of the PI3K/AKT network","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","G a
lpha (i) signalling events","Host Interactions of HIV factors","Potential therapeutics for SARS","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intrac
ellular receptors","RUNX2 regulates bone development","RUNX1 regulates estrogen receptor mediated transcription","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex
","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesi
s of maresins",Xenobiotics,"Regulation of MECP2 expression and activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Amine ligand-bind
ing receptors","Synthesis of bile acids and bile salts","Opioid Signalling","MECP2 regulates neuronal receptors and channels","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX2 reg
ulates osteoblast differentiation","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Bi
osynthesis of maresin-like SPMs","CYP2E1 reactions","Biosynthesis of DPAn-3-derived protectins and resolvins","Regulation of TP53 Expression and Degradation",Adrenoceptors,"Synthesis of bile acids and
 bile salts via 7alpha-hydroxycholesterol","G-protein activation","Nef and signal transduction","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) R
eformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{AR,NR1I2,NR3C1,PGR}

> <broad_moa>
{"glucocorticoid receptor antagonist","progesterone receptor antagonist"}

> <synonyms>
{C29H35NO2,SCHEMBL13840946,VKHAHZOOUSRJNA-YYTJNDDGSA-,VKHAHZOOUSRJNAYYTJNDDGSA,Pharmakon1600-01505615,Pharmakon160001505615,NSC759862,AKOS015960588,AC-6214,AC6214,CCG-213496,CCG213496,NSC-759862,AS-12
458,AS12458,M1732,AB01563324_01,AB0156332401,AB01563324-01,"AB01563324 01",SR-05000001761,SR05000001761,SR-05000001761-1,SR050000017611,T1102,1505615,Mifepristone,MIFEPRISTONE}

> <pdid>
PD000351

> <targets>
{}

> <classes>
{"progesterone antagonist","abortion inducer"}

> <pubchem_cids>
{18649237}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 17 18  0  0  0  0            999 V2000
    2.5228   -3.0436    0.0000 C   0  0
    1.2626   -2.2300    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    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 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5629    0.0216    0.0000 C   0  0
    3.8799   -0.6963    0.0000 C   0  0
    5.1602    0.0853    0.0000 C   0  0
    5.1235    1.5848    0.0000 C   0  0
    6.4037    2.3664    0.0000 N   0  0
    3.8064    2.3028    0.0000 C   0  0
    2.5262    1.5212    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  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
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14117

> <plate>
PLATE 001

> <well>
H8

> <supplier_cmpd_name>
Aminoglutethimide

> <ctcr_id>
376

> <supplier_cmpd_id>
T1103

> <smiles>
CCC1(CCC(=O)NC1=O)c2ccc(N)cc2

> <pd_targets>
{CYP19A1,CYP17A1,CYP3A4,CYP11B2,TBXAS1,CYP11A1,PMP22,NFKB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other cytosolic protein","Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 17","Cytochrome P450 family 3","Cytochrome P450 family 11","Cytochrome P4
50 family 5","Cytochrome P450 family 19A","Cytochrome P450 family 17A","Cytochrome P450 family 3A","Cytochrome P450 family 11B","Cytochrome P450 family 5A","Cytochrome P450 family 11A","Cytochrome P45
0 19A1","Cytochrome P450 17A1","Cytochrome P450 3A4","Cytochrome P450 11B2","Cytochrome P450 5A1","Cytochrome P450 11A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family",CYP5,"CYP7 and CYP8 families"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Immune System","Biological oxidations","Metabolism of lipids","Nervous system development","Cytokine Signaling in Immune system","Phase I - Functionalization of co
mpounds","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Signaling by Interleukins","Cytochrome P
450 - arranged by substrate type","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Interleukin-1 family signaling","Endogenous sterols","Androgen biosynthesis","Biosynthesis of mar
esins",Eicosanoids,"Interleukin-1 signaling","Biosynthesis of maresin-like SPMs","MAP3K8 (TPL2)-dependent MAPK1/3 activation"}

> <broad_targets>
{CYP11A1,CYP19A1}

> <broad_moa>
{"glucocorticoid receptor antagonist"}

> <synonyms>
{PARA-AMIN,PARAAMIN,aminoglutethimide,125-84-8,125848,dl-Aminoglutethimide,dlAminoglutethimide,Cytadren,Orimeten,p-Aminoglutethimide,pAminoglutethimide,Elipten,"3-(4-aminophenyl)-3-ethylpiperidine-2,6
-dione","3(4aminophenyl)3ethylpiperidine2,6dione","3-(4-Aminophenyl)-3-ethyl-2,6-piperidinedione","3(4Aminophenyl)3ethyl2,6piperidinedione",2,6-Piperidinedione,6Piperidinedione,3-(4-aminophenyl)-3,3(4
aminophenyl)3,T1103,SAM002589964,1500115,Prestw-244,Aminoglutethimide,CPD000326785,AMINOGLUTETHIMIDE,"Glutethimide, para-amino"}

> <pdid>
PD002479

> <targets>
{}

> <classes>
{"testosterone suppressant",antineoplastic,"aromatase inhibitor"}

> <pubchem_cids>
{2145}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14118

> <plate>
PLATE 001

> <well>
H9

> <supplier_cmpd_name>
Doxylamine succinate

> <ctcr_id>
5924

> <supplier_cmpd_id>
T1115

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 36 39  0  0  1  0            999 V2000
   -1.2144  -10.6204    0.0000 C   0  0
   -0.2327   -9.4862    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -2.1965   -7.7844    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -1.1616   -2.6175    0.0000 O   0  0
   -2.1799   -3.7201    0.0000 C   0  0
   -1.7340   -5.1523    0.0000 O   0  0
   -3.6441   -3.3904    0.0000 C   0  0
   -4.6618   -4.4923    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  6
 28 30  1  0
 30 19  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35  9  1  0
 35 18  1  0
 35 36  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14119

> <plate>
PLATE 001

> <well>
H10

> <supplier_cmpd_name>
Beclomethasone dipropionate

> <ctcr_id>
1210

> <supplier_cmpd_id>
T1127

> <smiles>
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]12C

> <pd_targets>
{CYP3A4,FTL,AMPC,ADGRG3,TIM23,NR3C1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Cytochrome P450",Protease,Hydrolase,"Family B G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 3","Cyst
eine protease","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3A","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 3 group C member 1","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP3 family","Adhesion Class GPCRs","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Immune System","Gene expression (Transcription)","Metabolism of lipids","Membrane Trafficking","Innate Immune System","RNA Polymerase II Transcription","Biosy
nthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Neutrophil degranulation","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Golgi Associa
ted Vesicle Biogenesis","FOXO-mediated transcription","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Biosynthesis of maresin-like SPMs","N
euronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor act
ivation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1}

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

> <synonyms>
{"Betamethasone 17,21-dipropionate","Betamethasone 17,21dipropionate","BETAMETHASONE DIPROPIONATE",5593-20-4,5593204,Spectrum_001670,Spectrum001670,Spectrum-001670,"Spectrum 001670",SpecPlus_000652,Sp
ecPlus000652,SpecPlus-000652,"SpecPlus 000652",Spectrum2_000406,Spectrum2000406,Spectrum2-000406,"Spectrum2 000406",Spectrum3_000734,Spectrum3000734,Spectrum3-000734,"Spectrum3 000734",Spectrum4_00121
4,Spectrum4001214,Spectrum4-001214,"Spectrum4 001214",Spectrum5_000652,Spectrum5000652,Spectrum5-000652,"Spectrum5 000652",BSPBio_002288,BSPBio002288,BSPBio-002288,"BSPBio 002288",KBioGR_001648,KBioGR
001648,KBioGR-001648,"KBioGR 001648",KBioSS_002150,KBioSS002150,KBioSS-002150,"KBioSS 002150",DivK1c_006,DivK1c006,DivK1c-006,"DivK1c 006",T1559,T1127,1503210,"Betamethasone dipropionate","Beclomethas
one dipropionate","BETAMETHASONE 17,21-DIPROPIONATE"}

> <pdid>
PD001048

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{6708733}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 32  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   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
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 P   0  0
   -1.3070   -5.2494    0.0000 O   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -2.6044   -4.4969    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0  2  0  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  0  0  0
   -3.9571    5.3730    0.0000 C   0  0
   -4.9647    6.4842    0.0000 C   0  0  1  0  0  0
   -6.4538    6.3193    0.0000 C   0  0
   -7.0575    4.9453    0.0000 C   0  0
   -8.5484    4.7802    0.0000 C   0  0
   -4.2192    7.7859    0.0000 C   0  0
   -2.7509    7.4791    0.0000 N   0  0
   -1.6337    8.4801    0.0000 C   0  0
    1.2969    3.7508    0.0000 C   0  0  2  0  0  0
    1.2969    5.2508    0.0000 C   0  0
    2.5962    3.0013    0.0000 Cl  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10  3  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  5 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  0
 20 18  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 27 20  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  6
 29 31  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14120

> <plate>
PLATE 001

> <well>
H11

> <supplier_cmpd_name>
Clindamycin phosphate

> <ctcr_id>
11007

> <supplier_cmpd_id>
T1142

> <smiles>
CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1OP(=O)(O)O)[C@H](NC(=O)[C@@H]1C[C@@H](CCC)CN1C)[C@H](C)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{"Clindamycin phosphate",24729-96-2,24729962,"Cleocin T",CLINDAMYCIN-2-PHOSPHATE,CLINDAMYCIN2PHOSPHATE,"Clindamycin 2-phosphate","Clindamycin 2phosphate","Clindamycin (phosphate)",UNII-EH6D7113I8,UNII
EH6D7113I8,"7(S)-Chloro-7-deoxylincomycin 2-phosphate","7(S)Chloro7deoxylincomycin 2phosphate","Cleocin phosphate","Clindamycin 2-dihydrogen ph","Clindamycin 2dihydrogen ph",T1142}

> <pdid>
PD014067

> <targets>
{"23S rRNA","50S ribosome"}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{443385}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 34 37  0  0  0  0            999 V2000
   -7.2226   -5.0795    0.0000 C   0  0
   -6.1714   -4.0094    0.0000 C   0  0
   -4.7181   -4.3840    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
 24 13  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 12  1  0
 29 30  1  0
  8 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14121

> <plate>
PLATE 002

> <well>
A2

> <supplier_cmpd_name>
Betamethasone 17-valerate

> <ctcr_id>
2755

> <supplier_cmpd_id>
T1163

> <smiles>
CCCCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C)C(=O)CO

> <pd_targets>
{NR3C1,RORC,FTL}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Unclassified p
rotein",Enzyme,Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 grou
p F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Vesicle-mediated transport","Membrane Trafficking","trans-Golgi Network Vesicle Budding","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","RUNX3 Regulates Immun
e Response and Cell Migration"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"Betamethasone 17-valerate","Betamethasone 17valerate",2152-44-5,2152445,Betamethasone-17-valerate,Betamethasone17valerate,SCHEMBL221479,".beta.-Methasone 17-valerate",".beta.Methasone 17valerate","B
etamethasone Valerate Impurity C",STL451052,AKOS037482517,MCULE-1450194230,MCULE1450194230,LS-15203,LS15203,FT-0603592,FT0603592,T1163,S1690,"Betamethasone Valerate"}

> <pdid>
PD002454

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{578771}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 11 11  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    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 S   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  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  4  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14122

> <plate>
PLATE 002

> <well>
A3

> <supplier_cmpd_name>
Propylthiouracil

> <ctcr_id>
2404

> <supplier_cmpd_id>
T1309

> <smiles>
CCCC1=CC(=O)NC(=S)N1

> <pd_targets>
{TSHR,FFP,TPO,MPO,ALD,TAS2R38,DIO1}

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

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Thyroid hormone turnover","1.-.-.- Oxidoreductases","Glycoprotein hormone receptors","Orphan and other 7TM receptors","Taste 2 receptors"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","Signal Transduction","Infectious disease","Metabolism of amino acids and derivatives","Innate Immune System","Signaling by GPCR","Leishmania infection","Metabolism
 of amine-derived hormones","ROS and RNS production in phagocytes","GPCR downstream signalling","Leishmania parasite growth and survival","Thyroxine biosynthesis","Events associated with phagocytolyti
c activity of PMN cells","G alpha (i) signalling events","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of thyroid hormone activity","ADORA2B mediated anti-inflammato
ry cytokines production"}

> <broad_targets>
{DIO1,TPO}

> <broad_moa>
{"thyroid peroxidase inhibitor"}

> <synonyms>
{RESTW49,"CCRIS 544","HSDB 3390","Propylthiouracil (TN)",SR-05000001706,SR05000001706,propylthiouracil,51-52-5,51525,6-Propyl-2-thiouracil,6Propyl2thiouracil,Propacil,Procasil,Prothiurone,Prothyran,2-
Mercapto-6-propylpyrimidin-4-ol,2Mercapto6propylpyrimidin4ol,Propycil,Prothiucil,Protiural,Thiuragyl,Prothycil,Propyl-Thi,PropylThi,T1309,SAM002554926,1500515,Prestw-494,Propylthiouracil,CPD000058275,
PROPYLTHIOURACIL}

> <pdid>
PD001776

> <targets>
{}

> <classes>
{antihyperthyroid}

> <pubchem_cids>
{657298}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

  8  8  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 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  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14123

> <plate>
PLATE 002

> <well>
A4

> <supplier_cmpd_name>
Deracil

> <ctcr_id>
10947

> <supplier_cmpd_id>
T1310

> <smiles>
O=c1[nH]ccc(=O)[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{2-Hydroxy-4(3H)-pyrimidinone,2Hydroxy4(3H)pyrimidinone,"SQ 6201","SQ 7726","SQ 8493","1,2,3,4-tetrahydropyrimidine-2,4-dione","1,2,3,4tetrahydropyrimidine2,4dione","BMS 205603-01","BMS 20560301",AI3-
25470,AI325470,UNII-56HH86ZVCT,UNII56HH86ZVCT,"NSC 3970",MFCD00006016,"2,4-Pyrimidinediol (9CI)","2,4Pyrimidinediol (9CI)",Uracil-5-d,Uracil5d,2-Hydroxy-4(1H)-pyrimidinone,2Hydroxy4(1H)pyrimidinone,CH
EBI:17568,py,T1310,T0069,Deracil,Uracil}

> <pdid>
PD001670

> <targets>
{RNA,Endogenous Metabolite}

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

> <pubchem_cids>
{1174}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14124

> <plate>
PLATE 002

> <well>
A5

> <supplier_cmpd_name>
Epiandrosterone

> <ctcr_id>
4082

> <supplier_cmpd_id>
T2195

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 34  0  0  1  0            999 V2000
    1.9438   -6.2113    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6572   -5.8951    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.3667   -4.3062    0.0000 O   0  0
   -1.1988   -2.7813    0.0000 C   0  0
   -2.1035   -3.9778    0.0000 O   0  0
   -1.7835   -1.3990    0.0000 C   0  0
   -3.2720   -1.2134    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 11  1  0
 17 18  1  6
 19 17  1  6
 19  8  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23  7  1  0
 23 24  1  6
 23 25  1  0
 25  5  1  0
 25 26  1  0
 26  2  1  0
 25 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14125

> <plate>
PLATE 002

> <well>
A6

> <supplier_cmpd_name>
Desonide

> <ctcr_id>
7389

> <supplier_cmpd_id>
T1168

> <smiles>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <pd_targets>
{NR3C1}

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

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

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

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{DESONIDE,Locapred,638-94-8,638948,DesOwen,Topifug,Prednacinolone,Desonate,Desonida,Desonidum,Tridesilon,Apolar,Steroderm,Sterax,D-2083,D2083,"desfluorotriamcinolone acetonide",UNII-J280872D1O,UNIIJ28
0872D1O,"16alpha-hydroxyprednisole-16,17-acetonide","16alphahydroxyprednisole16,17acetonide",Tridesonit,Desilux,16alph,S1701,Desonide}

> <pdid>
PD000311

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5311066}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    3.0000    0.0000 C   0  0  2  0  0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4767    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  2  0  0  0
   -1.9861    4.9820    0.0000 O   0  0
   -0.5491    6.6300    0.0000 C   0  0
   -1.5661    7.7325    0.0000 O   0  0
    0.9150    6.9601    0.0000 C   0  0
    1.3618    8.3920    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -2.1132    4.3307    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  8 14  1  0
 14  5  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  1
 19 17  1  1
 19  4  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27  2  1  0
 27 20  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14126

> <plate>
PLATE 002

> <well>
A7

> <supplier_cmpd_name>
Methylprednisolone

> <ctcr_id>
4741

> <supplier_cmpd_id>
T1171

> <smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14

> <pd_targets>
{NS1,AR,ABCB11,NR3C1,TRPC5,HIF1A,NR1I2,ABCC4,ANXA1,HSD17B10,CYP3A4,ALDH1A1}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor",Transporter,"Ion channel",Enzyme,"Nuclear receptor","Primary active transporter","Voltage-gated ion channel","Other ion channel",Oxidoreductase,"Cytochro
me P450","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Transient receptor potential channel","Nuclear hormone receptor subfamily 1",Annexin,"Cytochrome P450 family 3","Nuclear hormone
 receptor subfamily 3 group C","ABCB subfamily","Nuclear hormone receptor subfamily 1 group I","ABCC subfamily","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C member 4","Nuc
lear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group I member 2","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"Nuclear hormone receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Steroid hormone receptors","ABCB su
bfamily","Transient Receptor Potential channels","1I. Vitamin D receptor-like receptors","ABCC subfamily","CYP3 family","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Developmental Biology","Cellular responses to external stimuli","Metabolism of proteins",Hemostasis,"Signal Transduction","RNA Polymerase II Transcriptio
n","Metabolism of lipids","Nervous system development","Cellular responses to stress","Post-translational protein modification","Platelet activation","signaling and aggregation","Signaling by GPCR","M
etabolism of amino acids and derivatives","Biological oxidations","Generic Transcription Pathway","Metabolism of steroids","Axon guidance","Cellular response to hypoxia",SUMOylation,"Response to eleva
ted platelet cytosolic Ca2+","GPCR ligand binding","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Transc
riptional regulation by RUNX2","Bile acid and bile salt metabolism","FOXO-mediated transcription","Netrin-1 signaling","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","SUMO 
E3 ligases SUMOylate target proteins","Platelet degranulation","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","RUNX2 regulates bone development","Synthes
is of bile acids and bile salts","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Role of second messengers in netrin-1 signaling","SUMOylation of intracellular recept
ors","Peptide ligand-binding receptors","Biosynthesis of maresins","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Formyl peptide r
eceptors bind formyl peptides and many other ligands","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{methylprednisolone,83-43-2,83432,Medrol,Medrone,Metilprednisolone,Urbason,6alpha-Methylprednisolone,6alphaMethylprednisolone,Metilbetasone,Medrate,Dopomedrol,Promacortine,Besonia,Medesone,Mesopren,Me
tastab,Metrisone,Moderin,Noretona,Solomet,Urbasone,Wyacort,Methylprednisol,SAM002589984,Prestw-279,CPD000058330,"Methylprednisolone, 6-alpha"}

> <pdid>
PD001857

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6741}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 33  0  0  1  0            999 V2000
   -1.8114   -5.1333    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -3.6655   -3.3136    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 Cl  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  2  0  0  0
   -2.5927    4.5000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 C   0  0
    2.2131   -4.7105    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  1
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 19 18  1  1
 19 17  1  0
 19 20  1  0
 20 13  1  0
 20 21  1  6
 20 22  1  0
 22  9  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25  5  1  0
 25  8  1  0
 25 26  1  6
  5 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14127

> <plate>
PLATE 002

> <well>
A8

> <supplier_cmpd_name>
Cyproterone acetate

> <ctcr_id>
7159

> <supplier_cmpd_id>
T1167

> <smiles>
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O

> <pd_targets>
{AR,LMNA,TSHR,PGR,ADORA1,ADORA2A,ADORA2B,RORC,CYP3A4,OPRM1,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein","Membrane receptor",Enzyme,"Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450",Protease,"Nuclear hormone receptor subfamily 3","P
eptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cysteine protease","Nuclear hormone receptor subfamily 3 g
roup C","Glycohormone receptor","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cysteine protease CA clan","Short peptide recepto
r (family A GPCR)","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 3","Adenosine receptor","Nuclear hormone receptor subfamily 1 group F me
mber 3","Cytochrome P450 3A4","Cysteine protease C1A family","Opioid receptor","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Steroid hormone receptors","Glycoprotein hormone receptors","Adenosine receptors","1F. Retinoic acid-rel
ated orphans","CYP3 family","Opioid receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction",Metabolism,"Metabolism of proteins","RNA Polymerase II Transcription",Mitotic,"Infectious disease","Signaling by GPCR","Me
tabolism of lipids","Post-translational protein modification","Generic Transcription Pathway","M Phase","Leishmania infection","GPCR ligand binding","Biosynthesis of specialized proresolving mediators
 (SPMs)","GPCR downstream signalling",SUMOylation,"Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)
","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","G alpha (i) signalling events","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","RUNX2 regulates bo
ne development","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","RUNX3 Regulates Immune Response and Cell Migration","B
iosynthesis of maresins","Opioid Signalling","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intracellular receptors","RUNX2 regulates osteoblast diffe
rentiation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","Biosynthesis of maresin-like SPMs","G-protein activation","Initiation
 of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADORA1,AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{"CYPROTERONE ACETATE",427-51-0,427510,Androcur,"Cyproterone 17-O-acetate","Cyproterone 17Oacetate",Cyproteroneacetate,"Cyproteron acetate","Cyproteron-R acetate","CyproteronR acetate","SH 714","Cypro
sterone acetate",NSC-81430,NSC81430,UNII-4KM2BN5JHF,UNII4KM2BN5JHF,"SH 80714",SH-714,SH714,4KM2BN5JHF,"Cyproterone 17.alpha.-acetate","Cyproterone 17.alpha.acetate",S2042,"Cyproterone Acetate"}

> <pdid>
PD002398

> <targets>
{"Androgen Receptor/P450"}

> <classes>
{}

> <pubchem_cids>
{9880}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 42 43  0  0  0  0            999 V2000
    5.1873   -7.5109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.2919   -5.2492    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 Cl  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
   -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
    8.9894   -0.0154    0.0000 O   0  0
    8.9894   -1.5154    0.0000 C   0  0
    7.6901   -2.2650    0.0000 O   0  0
   10.2894   -2.2654    0.0000 C   0  0
   11.5894   -1.5154    0.0000 C   0  0
   12.8879   -2.2662    0.0000 O   0  0
   11.5908   -0.0146    0.0000 C   0  0
   12.8908    0.7354    0.0000 C   0  0
   14.1894   -0.0154    0.0000 O   0  0
   12.8922    2.2354    0.0000 O   0  0
   11.5906   -3.0454    0.0000 C   0  0
   10.2919   -3.7960    0.0000 O   0  0
   12.8897   -3.7951    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
 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
 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
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 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_L2400_Endocrinology hormones library

> <id>
14128

> <plate>
PLATE 002

> <well>
A9

> <supplier_cmpd_name>
Clomifene citrate

> <ctcr_id>
7048

> <supplier_cmpd_id>
T1193

> <smiles>
CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"CLOMIPHENE CITRATE",50-41-9,50419,"50 41 9","Clomifene citrate",Clomid,Chloramiphene,"Clomiphene citrate (1:1)",Milophene,Serophene,Clostilbegyt,Clomivid,Clomphid,Dyneric,Genozym,Ikaclomin,43054-45-
1,43054451,"43054 45 1",Omifin,MER-41,MER41,SAM002699904,CPD001317855}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60974,74388156}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14129

> <plate>
PLATE 002

> <well>
A10

> <supplier_cmpd_name>
Diethylstilbestrol

> <ctcr_id>
1555

> <supplier_cmpd_id>
T1216

> <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_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14130

> <plate>
PLATE 002

> <well>
A11

> <supplier_cmpd_name>
Aminopar

> <ctcr_id>
1815

> <supplier_cmpd_id>
T1296

> <smiles>
Nc1ccc(C(O)=O)c(O)c1

> <pd_targets>
{TDP1,POLB,KDM4E,MAPT,ESR2,PTPN1,TGR,FOLA,PTGS2,CHUK,ALOX5}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Transcription factor",Hydrolase,Eraser,"Nuclear receptor",Phosphatase,Oxidoreductase,Kinase,"Lysine demethylase","Nuclear hormone receptor sub
family 3","Protein Phosphatase","Protein Kinase","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","Tyrosine protein phosphatase","Other protein kinase group","Nuclear hormone
 receptor subfamily 3 group A member 2","Other protein kinase IKK family"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Nuclear hormone receptors",Phosphatases,"Eicosanoid turnover","Catalytic receptors","1.14.11.- Histone demethylases","Steroid hormone receptors","Prot
ein tyrosine phosphatases non-receptor type (PTPN)",Cyclooxygenase,"Receptor kinases",Lipoxygenases,"3A. Estrogen receptors","Other protein kinases","IKK family"}

> <pathway_reactome>
{"DNA Repair","Neuronal System","Signal Transduction","Gene expression (Transcription)",Metabolism,"Immune System","DNA Double-Strand Break Repair","Base Excision Repair","Transmission across Chemical
 Synapses","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Metabolism of lipids","Innate Immune System","Nonhomologous End-Joining (NHEJ)","Resolution of Abasic Sites
 (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","PIP3 activates AKT signaling","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)
","Toll-like Receptor Cascades","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Negative regulation of the PI3K/A
KT network","Transcriptional Regulation by MECP2","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 4 (TLR4) Cascade","PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activati
on events",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MECP2 regulates neuronal receptors and channels","Biosynthesis of DPAn-3 SPMs","MyD88-independent TLR4 cascade","Activation of AMPK downstr
eam of NMDARs","TRIF(TICAM1)-mediated TLR4 signaling","Biosynthesis of DPAn-3-derived 13-series resolvins","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{ALOX5,CHUK,PLA2G2E,PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"4-Aminosalicylic acid","4Aminosalicylic acid","4-Amino-2-hydroxybenzoic acid","4Amino2hydroxybenzoic acid",65-49-6,65496,"Aminosalicylic acid","P-AMINOSALICYLIC ACID","PAMINOSALICYLIC ACID",Rezipas,
Aminopar,Pamisyl,"Para-aminosalicylic acid","Paraaminosalicylic acid",Parasalindon,Deapasil,Apacil,Parasal,Paser,Gabbropas,Paramycin,Parasalicil,Pasnodi,T1296,1505993,Prestw-1202,MESALAMINE,"4-aminosa
licylic acid"}

> <pdid>
PD010156

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{4649}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14131

> <plate>
PLATE 002

> <well>
B2

> <supplier_cmpd_name>
Alvimopan

> <ctcr_id>
11030

> <supplier_cmpd_id>
T1242

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 32  0  0  1  0            999 V2000
    5.1422   -5.3703    0.0000 C   0  0
    4.1252   -6.4729    0.0000 C   0  0
    4.5720   -7.9048    0.0000 O   0  0
    2.6611   -6.1428    0.0000 O   0  0
    2.2141   -4.7101    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
   -0.2670   -5.4825    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 24 22  1  6
 24 13  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28  8  1  0
 28 12  1  0
 28 29  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14132

> <plate>
PLATE 002

> <well>
B3

> <supplier_cmpd_name>
Hydrocortisone acetate

> <ctcr_id>
196

> <supplier_cmpd_id>
T1243

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

> <pd_targets>
{HIF1A,SERPINA6,LMNA,AMPC,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Secreted protein","Other nuclear protein",Enzyme,Hydrolase,"Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear ho
rmone receptor subfamily 3 group C member 1"}

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

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Cell Cycle","Gene expression (Transcription)","Cellular responses to stress","Metabolism of lipids",Mitotic,"RNA Polymerase II Transcription","Cel
lular response to hypoxia","Metabolism of steroids","M Phase","Generic Transcription Pathway","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Metabolism of steroid hormones
","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Glucocorticoid biosynthesis","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Nucl
ear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"hydrocortisone acetate",50-03-3,50033,"Cortisol 21-acetate","Cortisol 21acetate",Cortell,"Hydrocortisone 21-acetate","Hydrocortisone 21acetate",Cortifoam,"Cortisol acetate",Lanacort,"Cortef acetate"
,Cortacream,Hydrocortisat,Abbocort,Bambicort,Biocortar,Chemysone,Cortaid,Epifoam,Hydrosone,Pabrac,T1243,SAM002264618,Prestw-1486,"Hydrocortisone acetate",CPD000653536}

> <pdid>
PD002303

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5744}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    2.9076    1.7290    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
    5.4979    1.0528    0.0000 C   0  0
    6.2524   -0.2436    0.0000 N   0  0
    5.2526   -1.3618    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 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
    5.5609   -2.8279    0.0000 N   0  3
    4.4437   -3.8288    0.0000 O   0  5
    6.9862   -3.2954    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  2  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 16  1  0
 16  8  2  0
 16 12  1  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14133

> <plate>
PLATE 002

> <well>
B4

> <supplier_cmpd_name>
Azathioprine

> <ctcr_id>
539

> <supplier_cmpd_id>
T1237

> <smiles>
Cn1cnc(c1Sc2[nH]cnc3ncnc23)[N+]([O-])=O

> <pd_targets>
{HBB,BLM,LMNA,CHRM1,TP53,MAPT,PMP22,FFP,CYP3A4,GMNN,TGR,PPAT,RAC1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Other nuclear protein","Membrane receptor","Transcription factor","Other cytosolic protein","Unclassified protein","Family A G protein-coupled receptor",Transferase,"Cytoch
rome P450",Hydrolase,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Monoamine receptor","Cytochrome P450 family 3A","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Peptidases and proteinases","Acetylcholine receptors (muscarinic)","CYP3 family","PB: Threonine (T) Peptidases","C44: Phosphoribosyl
 pyrophosphate amidotransferase"}

> <pathway_reactome>
{"Immune System","DNA Repair","Cell Cycle","Signal Transduction","Neuronal System","Developmental Biology",Metabolism,"Innate Immune System","DNA Double-Strand Break Repair",Mitotic,"Signaling by GPCR
","Cell Cycle Checkpoints","Transmission across Chemical Synapses","Nervous system development","Metabolism of lipids","Metabolism of nucleotides","Neutrophil degranulation","Homology Directed Repair"
,"M Phase","GPCR ligand binding","G1/S DNA Damage Checkpoints","Neurotransmitter receptors and postsynaptic signal transmission","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosy
nthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Nucleobase biosynthesis","Axon guidance","HDR through Homologous Recombination (HRR) or Single Strand Anne
aling (SSA)","Mitotic Metaphase and Anaphase","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","Activation of NMDA receptors and postsynaptic events","Biosynthesis of 
DHA-derived SPMs","G1/S Transition","Purine ribonucleoside monophosphate biosynthesis","Semaphorin interactions","HDR through Homologous Recombination (HRR)","Mitotic Anaphase","Amine ligand-binding r
eceptors","p53-Dependent G1 DNA Damage Response","Post NMDA receptor activation events","Biosynthesis of maresins","Activation of the pre-replicative complex","Sema4D in semaphorin signaling","Homolog
ous DNA Pairing and Strand Exchange","Nuclear Envelope (NE) Reassembly","Muscarinic acetylcholine receptors","Stabilization of p53","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-l
ike SPMs","Sema4D mediated inhibition of cell attachment and migration","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation","Autodegrada
tion of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{azathioprine,446-86-6,446866,Imuran,Azothioprine,Azathioprin,Azatioprin,Azamun,Azanin,Imurel,Azathiopurine,Azasan,Ccucol,Imurek,Muran,Rorasul,"BW 57-322","BW 57322",NSC-39084,NSC39084,BW-57-322,BW573
22,NCI-C03474,NCIC03474,6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine,6(1Methyl4nitroimidazol5yl)thiopurine,6-((1-methyl-4-nitro,6((1methyl4nitro,S1721,SAM002589938,1500133,Prestw-94,Azathioprine,CPD000
427366,AZATHIOPRINE}

> <pdid>
PD002465

> <targets>
{Others}

> <classes>
{antirheumatic,antineoplastic,Others,immunosuppressant}

> <pubchem_cids>
{2265}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 25 29  0  0  1  0            999 V2000
   -3.0265    0.9806    0.0000 C   0  0
   -2.4400   -0.4000    0.0000 C   0  0
   -3.3200    0.5600    0.0000 C   0  0  1  0  0  0
   -4.7851    0.2383    0.0000 O   0  0
   -2.9200    1.8100    0.0000 C   0  0
   -1.6300    2.0900    0.0000 C   0  0
   -0.7400    1.1100    0.0000 C   0  0  1  0  0  0
   -0.7400    2.3500    0.0000 O   0  0
   -2.5200    0.9000    0.0000 C   0  0
   -3.8940    1.5019    0.0000 O   0  0
    0.5600    1.1100    0.0000 C   0  0  2  0  0  0
    1.4500    2.1000    0.0000 C   0  0
    2.7500    1.8300    0.0000 C   0  0
    3.1500    0.5400    0.0000 C   0  0  2  0  0  0
    1.7166    0.0980    0.0000 O   0  0
    2.2500   -0.4200    0.0000 C   0  0
    0.9600   -0.1400    0.0000 C   0  0  1  0  0  0
    1.5300   -1.6400    0.0000 C   0  0
    3.6100   -0.9600    0.0000 C   0  0
    4.9414   -1.6508    0.0000 C   0  0
   -0.1100   -0.9000    0.0000 C   0  0  2  0  0  0
   -1.1200   -0.1300    0.0000 C   0  0  2  0  0  0
   -0.1422   -2.4002    0.0000 C   0  0
   -1.4574   -3.1215    0.0000 O   0  0
    1.1398   -3.1789    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  3
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 17 16  1  6
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 17 21  1  0
 21 22  1  0
 22  2  1  6
 22  7  1  0
 21 23  1  1
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14134

> <plate>
PLATE 002

> <well>
B5

> <supplier_cmpd_name>
Gibberellic acid

> <ctcr_id>
391

> <supplier_cmpd_id>
T2955

> <smiles>
CC12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(O)=O

> <pd_targets>
{AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{AADACL2}

> <broad_moa>
{"NFkB pathway inhibitor"}

> <synonyms>
{"Gibberellin A3",Gibberellins,"Gibberelic acid",Gibberellinsaeure,"Gibberelin A3","Gibberellic acid (GA3)",Gibberelate,Gibberelin,Gibberillate,"Gibberillic acid",Gibb-tabs,Gibbtabs,"2b-Hydroxygibbere
llin 1","2bHydroxygibberellin 1",SPECTRUM300021,SCHEMBL5933268,CCG-3858,CCG3858,T2955,300021,"Gibberellic acid","GIBBERELLIC ACID"}

> <pdid>
PD002050

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{439551}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 25 28  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.1061   -2.5853    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14135

> <plate>
PLATE 002

> <well>
B6

> <supplier_cmpd_name>
Cortodoxone

> <ctcr_id>
235

> <supplier_cmpd_id>
T2748

> <smiles>
CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C(=O)CO

> <pd_targets>
{SERPINA6,SHBG,PMP22,FFP,CYP3A4,CHRM1,HSD17B10,BLM,LMNA}

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

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","Acetylcholine receptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Signal Transduction","DNA Repair","Cell Cycle","Metabolism of lipids","Nervous system development","Signaling by GPCR","Metabolism of amino acids and derivatives",
"DNA Double-Strand Break Repair",Mitotic,"Metabolism of steroids","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR lig
and binding","Branched-chain amino acid catabolism","Homology Directed Repair","M Phase","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","HDR
 through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Mitotic Metaphase and Anaphase","Glucocorticoid biosynthesis","Biosynthesis of maresins","Amine ligand-binding receptors","HD
R through Homologous Recombination (HRR)","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","Homologous DNA Pairing and Strand Exchange","Nuclear Envelope (NE
) Reassembly","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{"Reichsteins Substance S","Substance S",SMR000466922,17.alpha.-Hydroxycortexone,17.alpha.Hydroxycortexone,"Cortisol, 11-dioxy-","Cortisol, 11dioxy","17,20-dione","17,20dione",Oprea1_732056,Oprea17320
56,Oprea1-732056,"Oprea1 732056",MLS001076465,MLS001240241,MLS001424203,CHEMBL1705958,SCHEMBL13352414,"17Alpha,21dihydroxy progesterone",CHEBI:12,T2748,SAM001246889,Cortodoxone,CPD000466922}

> <pdid>
PD000440

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

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

> <pubchem_cids>
{227112}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 26 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0  1  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  2  0  0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 12  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  2  0
 26 24  1  1
 26  2  1  0
 26 11  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14136

> <plate>
PLATE 002

> <well>
B7

> <supplier_cmpd_name>
Cortisone

> <ctcr_id>
4370

> <supplier_cmpd_id>
T2884

> <smiles>
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23

> <pd_targets>
{PMP22,CHRM1,HSD17B10,CYP3A4,ALDH1A1}

> <pathway_gtopdb>
{"Unclassified protein","Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Monoamin
e receptor","Cytochrome P450 family 3A","Acetylcholine receptor","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","CYP3 family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Metabolism,"Nervous system development","Signaling by GPCR","Metabolism of amino acids and derivatives","Metabolism of lipids","Biological oxidations","E
GR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Funct
ionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Amine ligand-binding receptors","Biosynthesis of maresins","Muscarinic acetylc
holine receptors","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{cortisone,53-06-5,53065,"Kendall's compound E",Andreson,Cortisal,Cortisate,Cortistal,Cortivite,Cortogen,Cortone,"Reichstein's substance FA",Adrenalex,"Reichstein Fa","Wintersteiner's compound F",11-D
ehydro-17-hydroxycorticosterone,11Dehydro17hydroxycorticosterone,17-Hydroxy-11-dehydr,17Hydroxy11dehydr,SAM001246882,Prestw-273,CPD000058334,Cortisone}

> <pdid>
PD000442

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{222786}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 26  0  0  1  0            999 V2000
    3.1595   -2.6661    0.0000 O   0  0
    2.7117   -1.2364    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -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
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0285    0.0000 C   0  0
    1.4428   -2.2431    0.0000 C   0  0
    4.6239   -2.9947    0.0000 C   0  0
    5.0722   -4.4261    0.0000 O   0  0
    5.6398   -1.8911    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  8 14  1  0
 14 15  1  0
  5 15  1  1
  6 16  1  0
 16 17  2  3
 17  3  1  0
  4 18  1  6
 18 19  1  0
 19  2  1  0
  3 20  1  6
  1 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14137

> <plate>
PLATE 002

> <well>
B8

> <supplier_cmpd_name>
Trenbolone acetate

> <ctcr_id>
12601

> <supplier_cmpd_id>
T3017

> <smiles>
O([C@@H]1[C@@]2([C@H]([C@H]3C(=C4C(=CC(=O)CC4)CC3)C=C2)CC1)C)C(=O)C

> <pd_targets>
{PA}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{Disease,"Infectious disease","Influenza Infection","Export of Viral Ribonucleoproteins from Nucleus","NEP/NS2 Interacts with the Cellular Export Machinery"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Trenbolone acetate",10161-34-9,10161349,Finaplix,"Trenbolone 17-acetate","Trenbolone 17acetate","Trenbolone (acetate)",UNII-RUD5Y4SV0S,UNIIRUD5Y4SV0S,RU-1697,RU1697,RUD5Y4SV0S,"17-beta-(Acetyloxy)es
tra-4,9,11-trien-3-one","17beta(Acetyloxy)estra4,9,11trien3one","Trienbolone acetate",Estra-4,Estra4,9,11-trien-3-one,11trien3one,17-(acetyloxy)-,17(acetyloxy),T3017}

> <pdid>
PD012980

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{66359}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 84 89  0  0  0  0            999 V2000
   -7.7776  -20.9282    0.0000 C   0  0
   -8.9879  -21.8142    0.0000 C   0  0
  -10.3616  -21.2096    0.0000 N   0  0
  -11.5726  -22.0962    0.0000 C   0  0
  -11.4099  -23.5874    0.0000 O   0  0
  -12.9439  -21.4927    0.0000 C   0  0
  -14.2439  -22.2411    0.0000 C   0  0
  -15.3573  -21.2359    0.0000 C   0  0
  -14.7454  -19.8664    0.0000 C   0  0
  -13.2685  -20.0414    0.0000 N   0  0
  -12.2651  -18.9253    0.0000 C   0  0
  -10.7977  -19.2365    0.0000 O   0  0
  -12.7291  -17.4979    0.0000 C   0  0
  -14.1966  -17.1835    0.0000 C   0  0
  -14.6590  -15.7557    0.0000 C   0  0
  -16.1265  -15.4413    0.0000 C   0  0
  -16.5889  -14.0135    0.0000 N   0  0
  -18.0564  -13.6991    0.0000 C   0  0
  -18.5186  -12.2721    0.0000 N   0  0
  -19.0616  -14.8125    0.0000 N   0  0
  -11.7257  -16.3818    0.0000 N   0  0
  -12.1896  -14.9545    0.0000 C   0  0
  -13.6570  -14.6433    0.0000 O   0  0
  -11.1862  -13.8384    0.0000 C   0  0
   -9.7174  -14.1468    0.0000 C   0  0
   -8.7153  -13.0296    0.0000 C   0  0
   -7.2473  -13.3378    0.0000 C   0  0
   -9.0264  -12.0792    0.0000 C   0  0
  -11.6502  -12.4111    0.0000 N   0  0
  -10.6468  -11.2950    0.0000 C   0  0
   -9.6686  -11.5025    0.0000 O   0  0
  -11.1108   -9.8677    0.0000 C   0  0
  -12.5782   -9.5565    0.0000 C   0  0
  -10.1074   -8.7516    0.0000 N   0  0
  -10.5714   -7.3243    0.0000 C   0  0
  -12.0387   -7.0131    0.0000 O   0  0
   -9.5680   -6.2082    0.0000 C   0  0
   -8.0992   -6.5166    0.0000 C   0  0
   -7.0970   -5.3994    0.0000 C   0  0
   -7.5602   -3.9726    0.0000 C   0  0
   -6.5564   -2.8581    0.0000 C   0  0
   -5.0892   -3.1702    0.0000 C   0  0
   -4.6259   -4.5968    0.0000 C   0  0
   -5.6298   -5.7114    0.0000 C   0  0
   -4.0853   -2.0556    0.0000 O   0  0
  -10.0320   -4.7809    0.0000 N   0  0
   -9.0286   -3.6648    0.0000 C   0  0
   -8.0503   -3.8723    0.0000 O   0  0
   -9.4925   -2.2375    0.0000 C   0  0
  -10.9601   -1.9231    0.0000 C   0  0
  -11.4222   -0.4961    0.0000 O   0  0
   -8.4892   -1.1214    0.0000 N   0  0
   -8.9531    0.3059    0.0000 C   0  0
  -10.4205    0.6171    0.0000 O   0  0
   -7.9497    1.4220    0.0000 C   0  0
   -6.4809    1.1137    0.0000 C   0  0
   -5.4805    2.2289    0.0000 C   0  0
   -5.7978    3.6950    0.0000 C   0  0
   -4.5016    4.4499    0.0000 N   0  0
   -3.3839    3.4507    0.0000 C   0  0
   -1.8927    3.6131    0.0000 C   0  0
   -1.0065    2.4029    0.0000 C   0  0
   -1.6115    1.0303    0.0000 C   0  0
   -3.1027    0.8679    0.0000 C   0  0
   -3.9889    2.0781    0.0000 C   0  0
   -8.4137    2.8493    0.0000 N   0  0
   -7.4103    3.9654    0.0000 C   0  0
   -6.4321    3.7579    0.0000 O   0  0
   -7.8743    5.3927    0.0000 C   0  0
   -9.3418    5.7071    0.0000 C   0  0
   -9.8042    7.1349    0.0000 C   0  0
  -11.2227    7.5820    0.0000 C   0  0
  -11.2182    9.0820    0.0000 N   0  0
   -9.7902    9.5412    0.0000 C   0  0
   -8.9122    8.3250    0.0000 N   0  0
   -6.8709    6.5088    0.0000 N   0  0
   -7.3349    7.9361    0.0000 C   0  0
   -8.3131    8.1436    0.0000 O   0  0
   -6.3315    9.0522    0.0000 C   0  0
   -6.6561   10.5036    0.0000 C   0  0
   -5.3561   11.2520    0.0000 C   0  0
   -4.2427   10.2468    0.0000 C   0  0
   -2.7750   10.5568    0.0000 O   0  0
   -4.8545    8.8773    0.0000 N   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  6  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  2  3
 18 19  1  0
 18 20  1  0
 13 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
 26 28  1  0
 24 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  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  2  3
 42 43  1  0
 43 44  2  3
 44 39  1  0
 42 45  1  0
 37 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  3
 58 59  1  0
 59 60  1  0
 60 61  2  3
 61 62  1  0
 62 63  2  3
 63 64  1  0
 64 65  2  3
 65 60  1  0
 65 57  1  0
 55 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  3
 72 73  1  0
 73 74  2  3
 74 75  1  0
 75 71  1  0
 69 76  1  0
 76 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 84 79  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14138

> <plate>
PLATE 002

> <well>
B9

> <supplier_cmpd_name>
Alarelin

> <ctcr_id>
11039

> <supplier_cmpd_id>
T1494

> <smiles>
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6

> <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>
.

> <synonyms>
{ALARELIN,"ALARELIN ACETATE",79561-22-1,79561221,CHEMBL3903794,148029-26-9,148029269,T1494,Alarelin}

> <pdid>
PD053921

> <targets>
{GNRHR}

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

> <pubchem_cids>
{12821050}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 26  0  0  1  0            999 V2000
    0.1423    1.5763    0.0000 C   0  0
    0.0479    0.0793    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
   -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
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.8524   -0.2919    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    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  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 15  1  6
 16  6  1  0
 16 10  1  0
  7 17  1  0
 17  3  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  1  1
 20 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14139

> <plate>
PLATE 002

> <well>
B10

> <supplier_cmpd_name>
Norgestrel

> <ctcr_id>
619

> <supplier_cmpd_id>
T2597

> <smiles>
CC[C@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C1CC[C@@]2(O)C#C

> <pd_targets>
{PGR,SRD5A1,ESR1,AR,SHBG,NR3C1,LMNA,KMT2A,MEN1,AMPC,SLC6A4}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subf
amily 3 group A","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormon
e receptor subfamily 3 group C member 1","Other nuclear protein","Epigenetic regulator",Transporter,Reader,Hydrolase,"Electrochemical transporter",Bromodomain,"SLC superfamily of solute carriers","SLC
06 neurotransmitter transporter family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors",Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter trans
porter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Post-translational protein modification","Metabolism of lipids","RNA Polymerase II Transcription",SUMOylation,"Metabolism of ste
roids","Generic Transcription Pathway","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX2","FOXO-me
diated transcription","SUMOylation of intracellular receptors","Androgen biosynthesis","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regulates bone development","FOXO-mediated tran
scription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation","Cell Cycle","Neuronal System",Mitotic,"Transmission across Chemical Synapses","M Phase","Neu
rotransmitter clearance","Mitotic Metaphase and Anaphase","Serotonin clearance from the synaptic cleft","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Refor
mation"}

> <broad_targets>
{AR,ESR1,PGR,SRD5A1}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{norgestrel,6533-00-2,6533002,Spectrum_001019,Spectrum001019,Spectrum-001019,"Spectrum 001019",Spectrum2_001007,Spectrum2001007,Spectrum2-001007,"Spectrum2 001007",Spectrum3_000525,Spectrum3000525,Spe
ctrum3-000525,"Spectrum3 000525",Spectrum4_000454,Spectrum4000454,Spectrum4-000454,"Spectrum4 000454",Spectrum5_001236,Spectrum5001236,Spectrum5-001236,"Spectrum5 001236",BSPBio_002109,BSPBio002109,BS
PBio-002109,"BSPBio 002109",KBioGR_000868,KBioGR000868,KBioGR-000868,"KBioGR 000868",KBioSS_001499,KBioSS001499,KBioSS-001499,"KBioSS 001499",DivK1c_000608,DivK1c000608,DivK1c-000608,"DivK1c 000608",S
PECTRUM1500441,SPBio_001133,SPBio001133,SPBio-001133,"SPBio 001133",CHEMBL4571597,SCHEMBL14360765,CHEBI:91741,HMS501O10,KB,T1263,T2597,1500441,Levonorgestrel,Norgestrel,NORGESTREL}

> <pdid>
PD001660

> <targets>
{Reactive Oxygen Species}

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

> <pubchem_cids>
{5702096}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14140

> <plate>
PLATE 002

> <well>
B11

> <supplier_cmpd_name>
Isoliquiritigenin

> <ctcr_id>
2395

> <supplier_cmpd_id>
T0725

> <smiles>
Oc1ccc(cc1)/C=C/C(=O)c2ccc(O)cc2O

> <pd_targets>
{NFO,RORC,CHRNA7,HSD17B2,XDH,HSD17B1,CYP19A1,NANH,GBA,BLM,HPGD,MAPT,CYP2C19,CYP3A4,KMT2A,MEN1,LMNA,CYP2C9,GMNN,MAOB,PSMB5,BACE1,AKR1B1,APP,PMP22,NPSR1,POL,MAOA,SMARCA2,ESR2,PTGS1,PTGS2,ESR1,ALOX5,NFKB
1,NFKB2,RELA,MTOR,NLRP3}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Ion channel","Other cytosolic protein","Epigenetic regulator","Other nuclear protein","Unclassified protein","Membrane receptor",Hydrolase,"Nuclear receptor","Ligand-ga
ted ion channel",Oxidoreductase,"Cytochrome P450",Reader,Protease,"Family A G protein-coupled receptor",Kinase,"Nuclear hormone receptor subfamily 1","Nicotinic acetylcholine receptor","Cytochrome P45
0 family 19","Cytochrome P450 family 2","Cytochrome P450 family 3",Bromodomain,"Threonine protease","Aspartic protease","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Prote
in Kinase","Nuclear hormone receptor subfamily 1 group F","Nicotinic acetylcholine receptor alpha subunit","Cytochrome P450 family 19A","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Threoni
ne protease PBT clan","Aspartic protease AA clan","Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Atypical protein kinase group","Nuclear hormone receptor subf
amily 1 group F member 3","Cytochrome P450 19A1","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 2C9","Threonine protease T1A subfamily","Aspartic protease A1A subfamily","Neuropeptide r
eceptor","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group A member 1","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Other protein targets","Nuclear hormone receptors","Ligand-gated ion channels","1.-.-.- Oxidoreductases","Cytochrome P450","3.2.1.- Glycosidases","Eicosanoid turnove
r","Catecholamine turnover","Peptidases and proteinases","G protein-coupled receptors","Bromodomain-containing proteins","Kinases (EC 2.7.x.x)","Catalytic receptors","1F. Retinoic acid-related orphans
","Nicotinic acetylcholine receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Prostaglandin synthases","CYP2 family: drug metabolising subset","CYP3 family","PB: Threonine (T) Peptidases","AA: A
spartic (A) Peptidases","Neuropeptide S receptor","Non-enzymatic BRD containing proteins","Steroid hormone receptors",Lipoxygenases,Atypical,"Pattern recognition receptors","T1: Proteasome","A1: Pepsi
n","3A. Estrogen receptors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","NOD-like receptor family","FRAP subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"Signal Transduction","DNA Repair","Cell Cycle","Metabolism of proteins","Immune System","Developmental Biology",Disease,"RNA Polymerase
 II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Metabolism of nucleotides","Signaling by GPCR","Biological oxidations","DNA Double-Strand Break Repair",Mitotic,"Amyl
oid fiber formation","Innate Immune System","Nervous system development","Infectious disease","Intracellular signaling by second messengers","Generic Transcription Pathway","Neurotransmitter receptors
 and postsynaptic signal transmission","Metabolism of steroids","Nucleobase catabolism","GPCR downstream signalling","Phase I - Functionalization of compounds","Sphingolipid metabolism","Homology Dire
cted Repair","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell cycle","Toll-like Receptor Cascades","EGR2 and SOX
10-mediated initiation of Schwann cell myelination","Leishmania infection","PIP3 activates AKT signaling","Transcriptional regulation by RUNX3","Acetylcholine binding and downstream events","Metabolis
m of steroid hormones","Purine catabolism","G alpha (i) signalling events","Cytochrome P450 - arranged by substrate type","Glycosphingolipid metabolism","HDR through Homologous Recombination (HRR) or 
Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","G1/S Transition","Amine Oxidase reactions","A
PC/C-mediated degradation of cell cycle proteins","Toll Like Receptor 5 (TLR5) Cascade","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Negative regulation of the PI3K
/AKT network","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by TP53","Cell recruitment (pro-inflammatory response)","RUNX3 Regulates Immune Response and Cell Migration","Postsynaptic 
nicotinic acetylcholine receptors","Estrogen biosynthesis","Visual phototransduction","Endogenous sterols","HDR through Homologous Recombination (HRR)","Biosynthesis of D-series resolvins","Post NMDA 
receptor activation events",Xenobiotics,"Biosynthesis of maresins","Mitotic Anaphase","Activation of the pre-replicative complex","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and M
AOB","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Pregnenolone biosynthesis","MyD88 cascade initiated on plasma membrane","Anti-inflammatory response favouring Leish
mania parasite infection","RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor media
ted transcription","Biosynthesis of DPAn-3 SPMs","Regulation of TP53 Activity","Purinergic signaling in leishmaniasis infection","Highly calcium permeable postsynaptic nicotinic acetylcholine receptor
s","The canonical retinoid cycle in rods (twilight vision)","Homologous DNA Pairing and Strand Exchange","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Biosynthesis of maresin-like SPMs
","Nuclear Envelope (NE) Reassembly","APC/C:Cdc20 mediated degradation of mitotic proteins","TAK1 activates NFkB by phosphorylation and activation of IKKs complex","ADORA2B mediated anti-inflammatory 
cytokines production","Biosynthesis of DPAn-3-derived 13-series resolvins","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation
 of Nuclear Envelope (NE) Reformation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Regulation of TP53 Degradation","Cdc20:Phospho-APC/C m
ediated degradation of Cyclin A"}

> <broad_targets>
{GABBR1}

> <broad_moa>
{"guanylate cyclase activator"}

> <synonyms>
{Lopac0000681,Lopac0-000681,"Lopac0 000681",isoliquiritigenin,961-29-5,961295,"2',4,4'-Trihydroxychalcone","2',4,4'Trihydroxychalcone","4,2',4'-Trihydroxychalcone","4,2',4'Trihydroxychalcone","(E)-1-(
2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one","(E)1(2,4dihydroxyphenyl)3(4hydroxyphenyl)prop2en1one",6'-deoxychalcone,6'deoxychalcone,"2',4',4-Trihydroxychalcone","2',4',4Trihydroxychalcone
",isoliquirtigenin,UNII-B9CTI,UNIIB9CTI,T0725,10739,1504200,Isoliquiritigenin,ISOLIQUIRITIGENIN}

> <pdid>
PD001236

> <targets>
{}

> <classes>
{antineoplastic,"aldose reductase inhibitor",antiinflammatory}

> <pubchem_cids>
{638278}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 41 44  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  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 C   0  0
    0.0129   -7.4996    0.0000 C   0  0
    1.3137   -8.2482    0.0000 C   0  0
    1.3168   -9.7490    0.0000 C   0  0
    2.6176  -10.4975    0.0000 C   0  0
    2.6207  -11.9984    0.0000 C   0  0
    3.9215  -12.7469    0.0000 S   0  0
    5.2192  -11.9946    0.0000 O   0  0
    3.9246  -14.2477    0.0000 C   0  0
    5.2254  -14.9963    0.0000 C   0  0
    5.2285  -16.4971    0.0000 C   0  0
    6.5293  -17.2457    0.0000 C   0  0
    6.5270  -15.7457    0.0000 F   0  0
    7.8271  -16.4934    0.0000 F   0  0
    6.5324  -18.7465    0.0000 C   0  0
    7.8325  -19.4946    0.0000 F   0  0
    6.5348  -20.2465    0.0000 F   0  0
    5.2347  -19.4988    0.0000 F   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
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36  5  1  0
 36 30  1  0
  6 37  1  0
 37  2  1  0
 37 38  1  1
 38 39  1  0
 39 40  1  0
 40  2  1  0
 40 41  1  1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14141

> <plate>
PLATE 002

> <well>
C2

> <supplier_cmpd_name>
Fulvestrant

> <ctcr_id>
4559

> <supplier_cmpd_id>
T2146

> <smiles>
C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <pd_targets>
{GPER1,ESR1,ESR2,NR1H4,EPHX2,BLA,PGR,NR1I2,ESRRA}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor",Protease,Hydrolase,"Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfa
mily 3","Nuclear hormone receptor subfamily 1","Serine protease","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group
 H","Serine protease SC clan","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 3 group B","Steroid-like ligand receptor
","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 1 group H member 4","Serine protease S33 family","
Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 3 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"G protein-coupled estrogen receptor","Steroid hormone receptors","1H. Liver X receptor-like receptors","1I. Vit
amin D receptor-like receptors","3B. Estrogen-related receptors","3A. Estrogen receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Metabolism,"Metabolism of proteins","Signaling by GPCR","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metab
olism of lipids","Post-translational protein modification","GPCR ligand binding","Generic Transcription Pathway","PIP3 activates AKT signaling","Metabolism of steroids","Biosynthesis of specialized pr
oresolving mediators (SPMs)",SUMOylation,"Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","Bile acid and bile salt metabolism"
,"Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","Peptide ligand-binding receptors","RUNX1 regulates estrogen receptor mediated tra
nscription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Synthesis of bile acids and bile salts","Biosynthesis of maresins","SUMOylation of intracellular receptors","Regulation of RUNX2 expressio
n and activity","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{ESR1,ESR2,GPER1}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{RESTW142,Fulvestrant,129453-61-8,129453618,Faslodex,"Ici 182780",ICI-182780,ICI182780,"ICI 182,780","ZM 182780",ZM-182780,ZM182780,ZD-9238,ZD9238,"ZD 182780","Fulvestrant (Faslodex)","ZD 9238",CHEMBL
1358,C32H47F5O3S,CHEBI:31638,DSSTox_CID_2369,DSSToxCID2369,DSSTox-CID-2369,"DSSTox CID 2369",DSSTox_RID_76561,DSSToxRID76561,DSSTox-RID-76561,"DSSTox RID 76561",DSSTox_GSID_22369,DSSToxGSID22369,DSSTo
x-GSID-22369,"DSSTox GSID 22369",F,T2146,719276,S1191,nan,Prestw-1424,"NSC 719276",fulvestrant}

> <pdid>
PD002815

> <targets>
{"","Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones","Estrogen Receptor Antagonists"}

> <pubchem_cids>
{104741}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 30  0  0  1  0            999 V2000
   14.0889   -5.3540    0.0000 O   0  0
   11.5889   -5.3540    0.0000 O   0  0
   10.3917   -7.5076    0.0000 N   0  0
   10.3894   -6.0076    0.0000 C   0  0
    9.0889   -5.2584    0.0000 C   0  0
    7.7894   -6.0092    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 O   0  0
    5.1933   -1.5062    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0  1  0  0  0
    5.5002  -10.7372    0.0000 C   0  0
    5.7982  -12.2073    0.0000 O   0  0
    4.0780  -10.2606    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 19  1  0
 19 20  1  0
 19 21  2  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 28 29  1  1
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14142

> <plate>
PLATE 002

> <well>
C3

> <supplier_cmpd_name>
Lisinopril dihydrate

> <ctcr_id>
4441

> <supplier_cmpd_id>
T0706

> <smiles>
O.O.NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O

> <pd_targets>
{ACE,TSHR,LMNA,REN,MAPT}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein",Protease,"Family A G protein-coupled receptor","Metallo protease","Peptide receptor (family A GPCR)","Aspartic protease","
Metallo protease MAE clan","Glycohormone receptor","Aspartic protease AA clan","Metallo protease M2 family","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Peptidases and proteinases","G protein-coupled receptors","MA: Metallo (M) Peptidases","Glycoprotein hormone receptors","AA: Aspartic (A) Peptidases","M2: Angiotensin-converting  (
ACE and ACE2)","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Cell Cycle","Neuronal System","Peptide hormone metabolism","Infectious disease",Mitotic,"Transmission across Chemical Synapses","Metabolism of Angiotensinogen to Ang
iotensins","Leishmania infection","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Activation of 
NMDA receptors and postsynaptic events","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Post NMDA receptor activation events","ADORA2B mediated anti-inflammato
ry cytokines production","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACE,ACE2}

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

> <synonyms>
{"Lisinopril dihydrate",83915-83-7,83915837,Renacor,"Lisinopril hydrate","Lisinopril (dihydrate)",UNII-E7199S1YWR,UNIIE7199S1YWR,CHEBI:6503,E7199S1YWR,MK-521,MK521,"83915-83-7 (hydrate)","83915837 (hy
drate)",Qbrelis,NCGC00017141-01,NCGC0001714101,CAS-83915-83-7,CAS83915837,"Zestril (TN)",L-Proline,LProline,N2-((1S)-1-carboxy-3-p,N2((1S)1carboxy3p,T0706,Prestw-301,Lisinopril}

> <pdid>
PD001442

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5362118}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 47 50  0  0  1  0            999 V2000
   -8.9475   -5.2084    0.0000 C   0  0
   -7.6200   -4.5100    0.0000 C   0  0
   -6.1600   -5.4700    0.0000 C   0  0
   -4.7900   -4.7900    0.0000 C   0  0
   -3.5100   -5.6100    0.0000 C   0  0
   -2.1900   -4.9100    0.0000 C   0  0
   -0.9300   -5.6900    0.0000 C   0  0
    0.3900   -4.9600    0.0000 C   0  0
    0.3900   -3.4500    0.0000 C   0  0
    1.6900   -2.7000    0.0000 C   0  0
    1.6900   -1.2100    0.0000 C   0  0
    3.1600    0.0200    0.0000 C   0  0
    3.1600    1.5200    0.0000 C   0  0
    1.8300    2.2900    0.0000 C   0  0
    0.5100    1.5100    0.0000 O   0  0
   -0.8300    2.2900    0.0000 C   0  0
   -2.1230    3.0503    0.0000 O   0  0
   -2.1600    1.5500    0.0000 C   0  0
   -3.4400    2.2900    0.0000 C   0  0
   -3.4262    3.7899    0.0000 O   0  0
   -4.7400    1.5700    0.0000 C   0  0
   -6.2600    2.2900    0.0000 C   0  0
   -7.5500    3.2000    0.0000 O   0  0
   -7.5500    1.7100    0.0000 C   0  0
   -7.5700    0.3300    0.0000 C   0  0
   -8.9400   -0.6300    0.0000 C   0  0
   -8.9700   -2.0600    0.0000 C   0  0
  -10.3116   -2.7310    0.0000 O   0  0
   -7.5900   -3.0500    0.0000 O   0  0
   -0.8300    3.8500    0.0000 C   0  0
    0.5100    4.6300    0.0000 C   0  0
    0.5149    6.1300    0.0000 O   0  0
    1.8300    3.8500    0.0000 C   0  0
    3.1282    4.6025    0.0000 C   0  0
    4.4284    3.8545    0.0000 O   0  0
    3.1264    6.1025    0.0000 O   0  0
    4.5675   -0.5018    0.0000 O   0  0
    5.7219    0.4573    0.0000 C   0  0  2  0  0  0
    5.4675    1.9357    0.0000 O   0  0
    6.6205    2.8952    0.0000 C   0  0  2  0  0  0
    6.3659    4.3735    0.0000 C   0  0
    8.0279    2.3765    0.0000 C   0  0  1  0  0  0
    9.1809    3.3361    0.0000 O   0  0
    8.2824    0.8983    0.0000 C   0  0  2  0  0  0
    9.6899    0.3796    0.0000 N   0  0
    7.1295   -0.0613    0.0000 C   0  0  2  0  0  0
    7.3841   -1.5395    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 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
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 22  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29  2  1  0
 16 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 14  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 12 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  6
 44 46  1  0
 46 38  1  0
 46 47  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14143

> <plate>
PLATE 002

> <well>
C4

> <supplier_cmpd_name>
Pimaricin

> <ctcr_id>
6173

> <supplier_cmpd_id>
T0709

> <smiles>
CC1C/C=C/C=C/C=C/C=C/C(CC2OC(O)(CC(O)CC3OC3\C=C\C(=O)O1)CC(O)C2C(O)=O)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O

> <pd_targets>
{KDM4E,MAPT}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,Eraser,Protease,"Lysine demethylase","Cysteine protease","Jumonji domain-containing","Cysteine protease CA clan","Cysteine protease C1A family"
}

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

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor 
activation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{}

> <broad_moa>
{"fungal ergosterol inhibitor"}

> <synonyms>
{NATAMYCIN,pimaricin,7681-93-8,7681938,MLS000069611,SCHEMBL3778170,CHEMBL3207725,HMS2093P07,Pharmakon1600-01505560,Pharmakon160001505560,NSC759167,NSC-759167,SMR000058788,SBI-0206801.P001,SBI0206801.P
001,AB00489999_02,AB0048999902,AB00489999-02,"AB00489999 02",SR-05000001736,SR05000001736,SR-05000001736-1,SR050000017361,1505560}

> <pdid>
PD007461

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{9939594}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14144

> <plate>
PLATE 002

> <well>
C5

> <supplier_cmpd_name>
Mefenamic acid

> <ctcr_id>
4285

> <supplier_cmpd_id>
T0890

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 25  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    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
    3.8900   -1.4008    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  1  0
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14145

> <plate>
PLATE 002

> <well>
C6

> <supplier_cmpd_name>
Adrenosterone

> <ctcr_id>
3727

> <supplier_cmpd_id>
T2207

> <smiles>
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O

> <pd_targets>
{POLB,AMPC}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"DNA Repair","Base Excision Repair","Resolution of Abasic Sites (AP sites)","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PCNA-Dependent Long Patch Base Excision Rep
air"}

> <broad_targets>
{HSD11B1,HSD11B2}

> <broad_moa>
{"11-beta hydroxysteroid dehydrogenase inhibitor"}

> <synonyms>
{ADRENOSTERONE,382-45-6,382456,"Androst-4-ene-3,11,17-trione","Androst4ene3,11,17trione","Reichstein's substance G",11-Oxoandrostenedione,11Oxoandrostenedione,11-Ketoandrostenedione,11Ketoandrostenedi
one,Andrenosterone,11-Oxy-4-androstenedione,11Oxy4androstenedione,"4-Androstene-3,11,17-trione","4Androstene3,11,17trione",11-Keto-androstenedione,UNII-AE4E9102GY,UNIIAE4E9102GY,11-OX,11OX,T2207,Prest
w-899,Adrenosterone}

> <pdid>
PD000112

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{223997}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 32  0  0  0  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
   -0.6870   -2.7320    0.0000 O   0  0
   -0.8141   -2.0807    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -0.8660    2.0000    0.0000 F   0  0
    0.8660    2.5000    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15  5  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  4  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 18 25  1  0
 16 26  1  0
 15 27  1  0
 14 28  1  0
  7 29  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14146

> <plate>
PLATE 002

> <well>
C7

> <supplier_cmpd_name>
Flumethasone

> <ctcr_id>
7880

> <supplier_cmpd_id>
T1124

> <smiles>
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F

> <pd_targets>
{NR3C1,HIF1A,RORC,ABCB11,RAB9A,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1",Transporter,Enz
yme,"Other cytosolic protein","Primary active transporter",Hydrolase,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nucl
ear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","ABCB subfam
ily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Cellular responses to external stimuli",Metabolism,"Signal Transduction","Neuronal System","Cellular responses to stress","Metabolism of lipids","Signaling by Rho GTPases","Transmission a
cross Chemical Synapses","Cellular response to hypoxia","Metabolism of steroids","Rho GTPase cycle","Neurotransmitter receptors and postsynaptic signal transmission","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","RHOBTB GTPase Cycle","Activation of NMDA receptors and postsynaptic events","RUNX3 
Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","RHOBTB3 ATPase cycle","Post NMDA receptor activation events","Synthesis of bile acids and bile salts via 7alpha-
hydroxycholesterol","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{W219966,SW219966-1,SW2199661,BRD-K09237689-001-01-0,BRDK09237689001010,S4088,Flumethasone}

> <pdid>
PD001457

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129009967}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 13 12  0  0  0  0            999 V2000
    5.0987    0.0000    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
 12 13  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14147

> <plate>
PLATE 002

> <well>
C8

> <supplier_cmpd_name>
Pyridoxine hydrochloride

> <ctcr_id>
152

> <supplier_cmpd_id>
T0973L

> <smiles>
Cl.Cc1ncc(CO)c(CO)c1O

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

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

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

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of amino acids and derivatives","Biological oxidations","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism
","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Biosynthesis of D-series resolvins","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase"
,"Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{DDC,PDXK}

> <broad_moa>
{"vitamin B"}

> <synonyms>
{"PYRIDOXINE HYDROCHLORIDE",58-56-0,58560,"Pyridoxine HCl","Pyridoxol hydrochloride","vitamin B6",Alestrol,Becilan,Benadon,Hexavibex,Hexermin,Hexobion,Pyridipca,Beesix,Pydox,"Adermine hydrochloride","
Campoviton 6","Pyridoxine chloride",T0973L,T4754,S3113,Prestw-623,"Pyridoxine hydrochloride","Pyridoxamine dihydrochloride","Pyridoxine HCl"}

> <pdid>
PD010192

> <targets>
{Vitamin}

> <classes>
{}

> <pubchem_cids>
{6019,51064122,88396073,517312}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 19 22  0  0  0  0            999 V2000
   -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
   -0.2234   -5.5086    0.0000 C   0  0
    1.1978   -5.9469    0.0000 C   0  0
    1.2025   -7.4469    0.0000 N   0  0
   -0.2220   -7.9144    0.0000 C   0  0
   -0.8278   -9.2866    0.0000 C   0  0
   -2.3190   -9.4481    0.0000 C   0  0
   -3.2045   -8.2373    0.0000 C   0  0
   -2.5987   -6.8651    0.0000 C   0  0
   -1.1074   -6.7036    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  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  1 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
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14148

> <plate>
PLATE 002

> <well>
C9

> <supplier_cmpd_name>
3,3'-Diindolylmethane

> <ctcr_id>
683

> <supplier_cmpd_id>
T2991

> <smiles>
C(c1c[nH]c2ccccc12)c3c[nH]c4ccccc34

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AR,HIF1A,IFNG,PI3}

> <broad_moa>
{"CHK inhibitor","cytochrome P450 activator","indoleamine 2","3-dioxygenase inhibitor"}

> <synonyms>
{3'DIINDOLYLMETHAN,AC-11611,AC11611,"3,3'-Diindolylmethane","3,3'Diindolylmethane",1968-05-4,1968054,diindolylmethane,di(1H-indol-3-yl)methane,di(1Hindol3yl)methane,"3,3'-Methylenebis-1H-indole","3,3'
Methylenebis1Hindole","3,3'-Methylenediindole","3,3'Methylenediindole",DIM,ARUNDINE,"1H-Indole, 3,3'-methylenebis-","1HIndole, 3,3'methylenebis",Di(3-indolyl)methane,Di(3indolyl)methane,"3,3'-Di-indol
ylmethane",3-(,3(,T2991,1505331,"3,3'-DIINDOLYLMETHANE"}

> <pdid>
PD000931

> <targets>
{Androgen Receptor,Autophagy}

> <classes>
{apoptosis inducer,Autophagy,Others}

> <pubchem_cids>
{3071}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 34 38  0  0  1  0            999 V2000
    1.2636   -2.2496    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.5801    0.0303    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0  2  0  0  0
   -2.5981   -4.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 C   0  0  2  0  0  0
   -7.7942   -3.0000    0.0000 C   0  0
   -9.0933   -3.7501    0.0000 C   0  0  2  0  0  0
   -9.0565   -2.2505    0.0000 C   0  0
   -9.0933   -5.2501    0.0000 C   0  0
   -7.7942   -6.0000    0.0000 C   0  0
   -6.4952   -5.2500    0.0000 C   0  0  1  0  0  0
   -6.4952   -6.7500    0.0000 C   0  0
   -5.1961   -6.0000    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0  1  0  0  0
   -3.0311   -4.2500    0.0000 C   0  0
  -10.3567   -4.5216    0.0000 C   0  0
  -11.6557   -3.7715    0.0000 O   0  0
  -10.3574   -6.0216    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  2  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15  8  1  0
 15 16  1  6
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 13  1  0
 30 19  1  0
 30 31  1  1
 22 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14149

> <plate>
PLATE 002

> <well>
C10

> <supplier_cmpd_name>
Glycyrrhetinic acid

> <ctcr_id>
7557

> <supplier_cmpd_id>
T2745

> <smiles>
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O

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

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

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

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

> <broad_targets>
{HSD11B1}

> <broad_moa>
{"gap junction modulator"}

> <synonyms>
{enoxolone,471-53-4,471534,"Glycyrrhetic acid","GLYCYRRHETINIC ACID","Uralenic acid","18-beta-Glycyrrhetinic acid","18betaGlycyrrhetinic acid","18beta-Glycyrrhetinic acid","Rhetinic Acid",Glycyrrhetin
,Biosone,Arthrodont,"alpha-Glycyrrhetinic acid","alphaGlycyrrhetinic acid",3beta-Hydroxy-11-oxoolean-12-en-30-o,3betaHydroxy11oxoolean12en30o,S2296,Enoxolone}

> <pdid>
PD001522

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{10114}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14150

> <plate>
PLATE 002

> <well>
C11

> <supplier_cmpd_name>
(+)-Matrine

> <ctcr_id>
5024

> <supplier_cmpd_id>
T2870

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 25  0  0  1  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0  1  0  0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    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
   -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 C   0  0
   -2.5807   -4.4691    0.0000 C   0  0
   -5.2134   -4.4693    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  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 12  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 11  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14151

> <plate>
PLATE 002

> <well>
D2

> <supplier_cmpd_name>
Cryptotanshinone

> <ctcr_id>
3052

> <supplier_cmpd_id>
T2814

> <smiles>
C[C@H]1COC2=C1C(=O)C(=O)c3c4CCCC(C)(C)c4ccc23

> <pd_targets>
{PTPN1,ALDH1A1,RECQL,MAPT,CES1,PTPN11,PTPN2,SKA,CES2,PTPRF,PTPN6,FTL,ALD,NPSR1,ACHE,POLB,PROTEASE,L3MBTL1,PTPRC,KMT2A,MEN1,KDM4E,TGR,PTPN9,THRB,AKR1B1,STAT3,EPAS1,HIF1A,BLM,FFP,CYP3A4,HSD17B10,CASP7,H
PGD}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Unclassified protein","Membrane receptor","Epigenetic regulator","Transcription factor",Phosphatase,Oxidoreductase,Hydrolase,Kinase,"Family A G protein-coupled recep
tor",Protease,Reader,Eraser,"Nuclear receptor",Transferase,"Cytochrome P450","Protein Phosphatase","Peptide receptor (family A GPCR)","Cysteine protease","Methyl-lysine/arginine binding protein",Bromo
domain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Tyrosine protein phosphatase","Short peptide receptor (family A GPCR)","Cysteine protease PAC clan","MBT 
domain","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group A","Cysteine protease CA clan","Cytochrome P450 family 3A","Cysteine protease CD clan","Receptor tyrosine-protein phosph
atase","Neuropeptide receptor","Cysteine protease C3A subfamily","Nuclear hormone receptor subfamily 1 group A member 2","Cysteine protease C1A family","Cytochrome P450 3A4","Cysteine protease C14 fam
ily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Phosphatases,"Anti-infective targets",Hydrolases,"Catalytic receptors","G protein-coupled receptors","Acetylcholine turnover","Chromatin modifying enzymes","
Nuclear hormone receptors","1.-.-.- Oxidoreductases","Transcription factors","Cytochrome P450","Peptidases and proteinases","Eicosanoid turnover","Protein tyrosine phosphatases non-receptor type (PTPN
)","Viral protein targets","Receptor tyrosine phosphatase (RTP) family","Neuropeptide S receptor","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)","1A. Thyroid hormone rec
eptors","STAT transcription factors","CYP3 family","CD: Cysteine (C) Peptidases","Prostaglandin synthases","Coronavirus (CoV) proteins","C14: Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Neuronal System",Disease,"Immune System","Vesicle-mediated transport","DNA Repair","Developmental Biology","Metabolism of proteins","Programmed Cell Deat
h","RNA Polymerase II Transcription","Biological oxidations","Transmission across Chemical Synapses","Infectious disease","Innate Immune System","Cytokine Signaling in Immune system","Protein-protein 
interactions at synapses","Membrane Trafficking","Metabolism of lipids","Base Excision Repair","Nervous system development","Post-translational protein modification","Diseases of signal transduction b
y growth factor receptors and second messengers","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives",Apoptosis,"Generic Transcription Pathway","Phase I - Functionalization of 
compounds","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Toll-like Receptor Cascades","Interferon Signaling","Receptor-type tyrosine-protein phosphatases","t
rans-Golgi Network Vesicle Budding","Leishmania infection","Phospholipid metabolism","Resolution of Abasic Sites (AP sites)","Axon guidance","Signaling by Interleukins",SUMOylation,"Metabolism of ster
oids","Signaling by FGFR in disease","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Intrinsic Pathway for Apoptosis","Tr
anscriptional Regulation by MECP2","Ethanol oxidation","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","Toll Like Receptor 4 (TLR4) Cascade","Interferon gamma signaling",
"Interferon alpha/beta signaling","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Glycerophospholipid biosynthesis","Resolution of AP sites via the multiple-nucleotide
 patch replacement pathway","Transcriptional Regulation by TP53","Semaphorin interactions","Transcriptional regulation by RUNX1","Interleukin-1 family signaling","SUMO E3 ligases SUMOylate target prot
eins","Metabolism of steroid hormones","Signaling by FGFR1 in disease","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Apoptotic facto
r-mediated response","MECP2 regulates neuronal receptors and channels","Post NMDA receptor activation events","SARS-CoV-1 Genome Replication and Transcription","MyD88-independent TLR4 cascade","Regula
tion of IFNG signaling","Regulation of IFNA signaling","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PC","PCNA-Dependent Long Patch Base Excision Repair","Regulati
on of TP53 Activity","Other semaphorin interactions","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Interleukin-37 signaling","SUMOylation of intracellular re
ceptors","Pregnenolone biosynthesis","FGFR1 mutant receptor activation","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Cytochrome c-mediated apoptotic response","Biosynthesis
 of D-series resolvins","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","TRIF(TICAM1)-mediated TLR4 signaling","ADORA2B mediated anti-inflammatory cytokines production
","Regulation of TP53 Activity through Methylation","Signaling by cytosolic FGFR1 fusion mutants","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Activation of caspas
es through apoptosome-mediated cleavage","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{STAT3}

> <broad_moa>
{"acetylcholinesterase inhibitor","STAT inhibitor"}

> <synonyms>
{Cryptotanshinone,35825-57-1,35825571,"Tanshinone c",Cryptotanshinon,UNII-5E9SXT166N,UNII5E9SXT166N,C19H20O3,MLS001049002,5E9SXT166N,MFCD07636810,SMR000387041,"(R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydr
ophenanthro(1,2-b)furan-10,11-dione","(R)1,6,6trimethyl1,2,6,7,8,9hexahydrophenanthro(1,2b)furan10,11dione",1,2,6,7,8,9-Hexahydro-1,9Hexahydro1,T2814,1505812,CRYPTOTANSHINONE}

> <pdid>
PD000715

> <targets>
{}

> <classes>
{"inhibits angiogenesis"}

> <pubchem_cids>
{160254}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14152

> <plate>
PLATE 002

> <well>
D3

> <supplier_cmpd_name>
Trimebutine

> <ctcr_id>
4103

> <supplier_cmpd_id>
T0918

> <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_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14153

> <plate>
PLATE 002

> <well>
D4

> <supplier_cmpd_name>
Mianserin hydrochloride

> <ctcr_id>
961

> <supplier_cmpd_id>
T0783

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 34 34  0  0  1  0            999 V2000
   17.9985   -0.0001    0.0000 Cl  0  5
    3.8841    3.7529    0.0000 C   0  0
    5.1855    3.0070    0.0000 C   0  0
    5.1912    1.5062    0.0000 O   0  0
    6.4933    0.7599    0.0000 C   0  0
    7.7897    1.5144    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6994   -0.7342    0.0000 C   0  0
   12.9984   -1.4841    0.0000 C   0  0
   12.9985   -2.9841    0.0000 C   0  0
   11.6994   -3.7342    0.0000 C   0  0
   10.4004   -2.9842    0.0000 C   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    3.8964    0.7545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3032   -3.7490    0.0000 O   0  0
   15.4985   -0.0001    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 21  1  0
 30 31  1  6
 31 32  1  0
 31 33  2  0
M  CHG  2   1  -1  34   1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14154

> <plate>
PLATE 002

> <well>
D5

> <supplier_cmpd_name>
Quinapril hydrochloride

> <ctcr_id>
5895

> <supplier_cmpd_id>
T0805

> <smiles>
[Cl-].CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O.[H+]

> <pd_targets>
{ACE,ABCB11}

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

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

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

> <broad_targets>
{ACE}

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

> <synonyms>
{82586-55-8,82586558,"82586 55 8",Accupril,Accuprin,"QUINAPRIL HCL",Acequin,Quinazil,Korec,Hemokvin,Lidaltrin,Acuitel,Ectren,Conan,"Quinapril (hydrochloride)",Accupro,CI-906,CI906,"CI 906",Accuretic,U
NII-33067B3N2M,UNII33067B3N2M,"UNII 33067B3N2M","Quinapril  hydrochloride",CHEBI:8714,T0805,SAM002589972,1503076,Prestw-927,"Quinapril hydrochloride",CPD000499582,"Quinapril HCl","QUINAPRIL HYDROCHLOR
IDE"}

> <pdid>
PD009666

> <targets>
{}

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

> <pubchem_cids>
{66916691,54891}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 35  0  0  0  0            999 V2000
    1.9438   -6.2113    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6572   -5.8951    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.3667   -4.3062    0.0000 O   0  0
    0.3660   -4.4677    0.0000 C   0  0
    1.2564   -4.9229    0.0000 O   0  0
   -1.0967   -4.8038    0.0000 C   0  0
   -1.5376   -6.2375    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 11  1  0
 17 18  1  0
 17 19  1  0
 19  8  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24  7  1  0
 24 25  1  0
 24 26  1  0
 26  5  1  0
 26 27  1  0
 27  2  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14155

> <plate>
PLATE 002

> <well>
D6

> <supplier_cmpd_name>
Triamcinolone acetonide

> <ctcr_id>
25

> <supplier_cmpd_id>
T0820

> <smiles>
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CO

> <pd_targets>
{RORC,HIF1A,PGR,NR3C1,LMNA,AMPC}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein",Enzyme,"Nuclear receptor",Hydrolase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 
group F","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfam
ily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli","Cell Cycle","RNA Polymerase II Transcription","Cellular responses to stress",Mitotic,"Generic Transcription Pathway","Cellu
lar response to hypoxia","M Phase","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","FOXO-mediated transcription","Mitotic Metaphase and
 Anaphase","RUNX3 Regulates Immune Response and Cell Migration","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","
Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1,SERPINA6}

> <broad_moa>
{"glucocorticoid receptor agonist",immunosuppressant}

> <synonyms>
{Kenalog,Extracort,Acetospan,Kenalone,Nasacort,Vetalog,Kenacort-A,KenacortA,"Kenacort A","Triamonide 40","Triamsinolone acetonide","Triamcinolone Acetonide-D6","Triamcinolone AcetonideD6","Triamcinolo
ne Acetonide D6",TAC-3,TAC3,"TAC 3",MLS002638825,Ftorocort,Volonimat,"Ledercort cream","Panolog ointment","Mytrex (Salt/Mix",T0820,S1628,"Triamcinolone acetonide","Triamcinolone Acetonide"}

> <pdid>
PD002109

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{633097}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 41 42  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
   -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
    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
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 C   0  0
   -5.2123   -5.9751    0.0000 C   0  0
   -6.5086   -5.2188    0.0000 N   0  0
   -7.8115   -5.9621    0.0000 C   0  0
   -6.5013   -3.7189    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
   10.2915   -1.5124    0.0000 O   0  0
   10.2915   -3.0124    0.0000 C   0  0
    8.9922   -3.7620    0.0000 O   0  0
   11.5915   -3.7624    0.0000 C   0  0
   12.8915   -3.0124    0.0000 C   0  0
   14.1900   -3.7632    0.0000 O   0  0
   12.8929   -1.5115    0.0000 C   0  0
   14.1929   -0.7615    0.0000 C   0  0
   15.4914   -1.5124    0.0000 O   0  0
   14.1943    0.7385    0.0000 O   0  0
   12.8927   -4.5423    0.0000 C   0  0
   11.5940   -5.2930    0.0000 O   0  0
   14.1918   -5.2921    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  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
 10 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
 23 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 28 17  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 39  1  0
 39 40  1  0
 39 41  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14156

> <plate>
PLATE 002

> <well>
D7

> <supplier_cmpd_name>
Tamoxifen Z-isomer citrate

> <ctcr_id>
5844

> <supplier_cmpd_id>
T0835

> <smiles>
CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RESTW 14",Tamoxan,Tamoxene,Tamoxin,Tamox,MLS001055370,"Tamoxifen citrate",54965-24-1,54965241,"54965 24 1",Istubal,"Tamoxifen (Citrate)","Tamoxifen citrate salt",UNII-7FRV7310N6,UNII7FRV7310N6,"UNII
 7FRV7310N6",C32H37NO8,"ICI 46474","ICI 46,474","Tamoxifen Citrate (Nolvadex)","54965-24-1 (citrate)","54965241 (citrate)","54965 24 1 (citrate)",7FRV7310N,T0835,180973,S1972,NSC180973,1500557,Prestw-
146,"NSC 180973
NSC 180973","Tamoxifen Z-isomer citrate","Tamoxifen Citrate","TAMOXIFEN CITRATE"}

> <pdid>

> <targets>
{Estrogen/progestogen Receptor,Apoptosis,Autophagy,Estrogen Receptor/ERR,HSP}

> <classes>
{antineoplastic,Endocrinology & Hormones,SERM,estrogen antagonist,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
{25010734,2733525}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

  7  7  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
    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 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14157

> <plate>
PLATE 002

> <well>
D8

> <supplier_cmpd_name>
Methimazole

> <ctcr_id>
4449

> <supplier_cmpd_id>
T0840

> <smiles>
CN1C=CNC1=S

> <pd_targets>
{ALDH1A1,DBH,KMT2A,MEN1,LPO,LMNA,FFP,RORC,TPO}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other nuclear protein","Transcription factor",Oxidoreductase,Reader,Transferase,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3"}

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

> <pathway_reactome>
{Metabolism,"Immune System","Cell Cycle","Gene expression (Transcription)","Biological oxidations","Metabolism of amino acids and derivatives","Innate Immune System",Mitotic,"RNA Polymerase II Transcr
iption","Phase I - Functionalization of compounds","Metabolism of amine-derived hormones","ROS and RNS production in phagocytes","M Phase","Generic Transcription Pathway","Ethanol oxidation","Catechol
amine biosynthesis","Events associated with phagocytolytic activity of PMN cells","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Thyroxine biosynthesis","Mitotic Anaphase","RU
NX3 Regulates Immune Response and Cell Migration","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TPO}

> <broad_moa>
{"antithyroid agent"}

> <synonyms>
{"2-Mercapto-1-methylimidazole, 98","2Mercapto1methylimidazole, 98",methimazole,60-56-0,60560,thiamazole,Tapazole,2-Mercapto-1-methylimidazole,2Mercapto1methylimidazole,Methimazol,1-Methylimidazole-2-
thiol,1Methylimidazole2thiol,Mercazole,Mercazolyl,Metazolo,Thymidazol,Thymidazole,Mercaptazole,Merkazolil,Metothyrin,Met,T0840,SAM002548951,1500396,Prestw-786,Methimazole,CPD000058376,METHIMAZOLE}

> <pdid>
PD000229

> <targets>
{Others}

> <classes>
{antihyperthyroid,Others}

> <pubchem_cids>
{1349907}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 24 27  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  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
   -1.2991    2.2500    0.0000 C   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
   -5.3400    4.4931    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0
   -7.0553    4.9184    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  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
    0.0000   -1.5000    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  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 15 20  1  0
 20 10  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  3
 23  8  1  0
 23 24  1  0
 24  5  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14158

> <plate>
PLATE 002

> <well>
D9

> <supplier_cmpd_name>
Dehydroepiandrosterone acetate

> <ctcr_id>
6311

> <supplier_cmpd_id>
T0856

> <smiles>
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{RESTW93,"Dehydroepiandrosterone acetate",853-23-6,853236,"Prasterone acetate","Dehydroisoandrosterone 3-acetate","Dehydroisoandrosterone 3acetate","Dehydroisoandrosterone acetate","Dehydroepiandroste
rone 3-acetate","Dehydroepiandrosterone 3acetate","trans-Dehydroandrosterone acetate","transDehydroandrosterone acetate",3beta-Acetoxy-5-androstene-17-one,3betaAcetoxy5androstene17one,Dehydro,T0856,Pr
estw-937,"Dehydroisoandosterone 3-acetate"}

> <pdid>
PD002071

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{14709}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 24 25  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 I   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
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   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
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  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  1  0
 16 18  2  0
 18 10  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21  4  1  0
  2 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14159

> <plate>
PLATE 002

> <well>
D10

> <supplier_cmpd_name>
L-Thyroxine

> <ctcr_id>
1496

> <supplier_cmpd_id>
T0864

> <smiles>
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O

> <pd_targets>
{LMNA,THRB,KMT2A,MEN1,TTR,MDH2,NR1I2,NR1H4,SLCO4C1,UGT1A1,THRA,CYP1A2,HSD17B10,ALD,CYP2C9,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,SLCO1C1,MAPT,ALOX15,CYP3A4,ALDH1A1,USP2,MIF}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor","Epigenetic regulator","Secreted protein",Enzyme,Transporter,"Nuclear receptor",Reader,Oxidoreductase,"Electrochemical transporter",Transferase,"Nuclear
 hormone receptor subfamily 1",Bromodomain,"SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group A","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor 
subfamily 1 group H","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group I member 2","Nuc
lear hormone receptor subfamily 1 group H member 4","Nuclear hormone receptor subfamily 1 group A member 1","Ion channel","Cytochrome P450","Ligand-gated ion channel","Cytochrome P450 family 1","Cytoc
hrome P450 family 2","Ionotropic glutamate receptor","Cytochrome P450 family 1A","Cytochrome P450 family 2C","NMDA receptor","Cytochrome P450 1A1","Cytochrome P450 2C9","Other cytosolic protein",Prote
ase,Isomerase,"Cytochrome P450 family 3","Cysteine protease","Cytochrome P450 family 3A","Cysteine protease CA clan","Cytochrome P450 3A4","Cysteine protease C19 family"}

> <pathway_chembl>
{Receptors,"Other protein targets",Transporters,Enzymes,"Nuclear hormone receptors",Transthyretin,"SLC superfamily of solute carriers","UDP glucuronosyltransferases (UGT)","1A. Thyroid hormone recepto
rs","1I. Vitamin D receptor-like receptors","1H. Liver X receptor-like receptors","SLCO family of organic anion transporting polypeptides","Cytochrome P450","CYP1 family","CYP2 family: drug metabolisi
ng subset","Eicosanoid turnover","Peptidases and proteinases",Lipoxygenases,"CYP3 family","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Cell Cycle","Metabolism of proteins","Signal Transduction",Metabolism,"Transport of small molecules",Disease,Mitotic,"Post-translational protein modification","Signaling by GPCR","Metabolism of carb
ohydrates","Metabolism of lipids","SLC-mediated transmembrane transport","Diseases of metabolism","M Phase",SUMOylation,"GPCR downstream signalling","Glucose metabolism","Metabolism of steroids","Tran
sport of vitamins",nucleosides,"and related molecules","Metabolic disorders of biological oxidation enzymes","Mitotic Metaphase and Anaphase","SUMO E3 ligases SUMOylate target proteins","G alpha (i) s
ignalling events",Gluconeogenesis,"Bile acid and bile salt metabolism","Transport of organic anions","Defective UGT1A1 causes hyperbilirubinemia","Mitotic Anaphase","SUMOylation of intracellular recep
tors","Visual phototransduction","Synthesis of bile acids and bile salts","Nuclear Envelope (NE) Reassembly","The canonical retinoid cycle in rods (twilight vision)","Synthesis of bile acids and bile 
salts via 27-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation","Biological oxidations","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","Branc
hed-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","Neuronal System","Gen
e expression (Transcription)","Immune System","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Neurotransmitter receptors and postsynapt
ic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Signaling by Interleukins","Activation of NMDA receptors and postsynaptic events","
Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Transcriptional Regulation by TP53","Interleukin-12 family signaling","Post NMDA receptor activation events","
Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins","Regulation of TP53 Activity","Interleukin-12 signaling","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins an
d resolvins","Biosynthesis of maresin-like SPMs","Regulation of TP53 Expression and Degradation","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP5
3 Degradation"}

> <broad_targets>
{THRA,THRB}

> <broad_moa>
{"thyroid hormone stimulant"}

> <synonyms>
{"L-thyroxine zwitterion","Lthyroxine zwitterion",CHEBI:58448,BDBM408980,"US10377729, T4",L-thyroxine,Lthyroxine,levothyroxine,51-48-9,51489,thyroxine,thyroxin,Tetraiodothyronine,Thyrax,"3,3',5,5'-Tet
raiodo-L-thyronine","3,3',5,5'TetraiodoLthyronine",synthroid,Thyratabs,Thyreoideum,Thyroxinal,"Thyroxine iodine",Le,T0864,SAM002264651,1500774,Prestw-403,L-Thyroxine,CPD000059176,LEVOTHYROXINE,"Thyrox
ine (L)"}

> <pdid>
PD001584

> <targets>
{}

> <classes>
{antihypercholesterimic,thyromimetic}

> <pubchem_cids>
{25201348,5819}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 26  0  0  0  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -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
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14160

> <plate>
PLATE 002

> <well>
D11

> <supplier_cmpd_name>
Altrenogest

> <ctcr_id>
4894

> <supplier_cmpd_id>
T0870

> <smiles>
CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC=C

> <pd_targets>
{FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{PGR}

> <broad_moa>
{"progestogen hormone"}

> <synonyms>
{850-52-2,850522,NCGC00183119-01,NCGC0018311901,SCHEMBL3875096,CHEMBL2138313,AKOS015896699,DB-056845,DB056845,FT-0661535,FT0661535,T0870,S3167,Altrenogest}

> <pdid>
PD000329

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{13324}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 34  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -2.1965   -7.7844    0.0000 C   0  0
   -0.2330   -9.4854    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14161

> <plate>
PLATE 002

> <well>
E2

> <supplier_cmpd_name>
Dexamethason acetate

> <ctcr_id>
1443

> <supplier_cmpd_id>
T0947

> <smiles>
C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O

> <pd_targets>
{HIF1A,NR1I2,NR3C1,ANXA1,NOS2,NR0B1}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Enzyme,"Nuclear receptor","Other ion channel","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3",Annexin,"Nuclear hormone receptor subf
amily 0","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group I memb
er 2","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 0 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","L-Arginine turnover","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","Nitric oxide synthases","0B. DAX-like receptors","3C. 3-Ketost
eroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Metabolism of proteins","Gene expression (Transcription)","Signal Transduction",Disease,"Cellular responses to stress","Post-translational protein modificati
on","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Cellular response to hypoxia",SUMOylation,"Generic Transcription Pathway","GPCR ligand binding","Infection with Mycobact
erium tuberculosis","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated transcription","Class A/1 (Rhodopsin-like rece
ptors)","Response of Mtb to phagocytosis","Nuclear Receptor transcription pathway","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal ge
nes","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Formyl peptide receptors bind formyl peptides and many other ligands","Inhibition of nitric oxide production"}

> <broad_targets>
{}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Dexamethasone-21-acetate,Dexamethasone21acetate,1177-87-3,1177873,Dexamethasone21-acetate,Spectrum_000900,Spectrum000900,Spectrum-000900,"Spectrum 000900",Spectrum2_001031,Spectrum2001031,Spectrum2-0
01031,"Spectrum2 001031",Spectrum3_000380,Spectrum3000380,Spectrum3-000380,"Spectrum3 000380",Spectrum4_000501,Spectrum4000501,Spectrum4-000501,"Spectrum4 000501",Spectrum5_000835,Spectrum5000835,Spec
trum5-000835,"Spectrum5 000835",BSPBio_002139,BSPBio002139,BSPBio-002139,"BSPBio 002139",KBioGR_001041,KBioGR001041,KBioGR-001041,"KBioGR 001041",KBioSS_001380,KBioSS001380,KBioSS-001380,"KBioSS 00138
0",DivK1c_000865,DivK1c000865,DivK1c-000865,"DivK1c 000865",SPECTRUM1500231,SPBio_001241,SPBio001241,SPBio-001241,"SPBio 001241",SCH,T0947,1500231,"Dexamethason acetate","DEXAMETHASONE ACETATE"}

> <pdid>
PD000314

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{5702036}

$$$$
TargetMol_L2400_Endocrinology hormones 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
    0.0031   -3.0008    0.0000 C   0  0
    1.3032   -3.7490    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3032    3.7490    0.0000 O   0  0
    1.2946    3.7531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14162

> <plate>
PLATE 002

> <well>
E3

> <supplier_cmpd_name>
Amstat

> <ctcr_id>
4348

> <supplier_cmpd_id>
T0949

> <smiles>
C1CC(CCC1CN)C(=O)O

> <pd_targets>
{PLG,LMNA}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily","Other nuclear protein"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Hemostasis,"Platelet activation","signaling and aggregation","Response to elevated platelet cytosolic Ca2+","Platelet degranulation","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","M
itotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PLG}

> <broad_moa>
{antifibrinolytic,"plasminogen activator inhibitor"}

> <synonyms>
{"tranexamic acid",1197-18-8,1197188,Cyklokapron,"trans-4-(Aminomethyl)cyclohexanecarboxylic acid","trans4(Aminomethyl)cyclohexanecarboxylic acid",Tranexamsaeure,"4-(Aminomethyl)cyclohexanecarboxylic 
acid","4(Aminomethyl)cyclohexanecarboxylic acid",Amstat,"Trans AMCHA","Tranhexamic acid",Transamin,Tamcha,trans-Amcha,transAmcha,Amikapron,Anvitoff,T0949,1502026,Prestw-171,"TRANEXAMIC ACID","Tranexam
ic acid"}

> <pdid>
PD001423

> <targets>
{}

> <classes>
{hemostatic}

> <pubchem_cids>
{5526}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 17 17  0  0  0  0            999 V2000
    0.4281   -3.2466    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 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 I   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 I   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   -2.5000    0.0000 I   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  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  1  0
 11 13  2  0
 13  5  1  0
 13 14  1  0
  3 15  1  0
 15 16  1  0
 15 17  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14163

> <plate>
PLATE 002

> <well>
E4

> <supplier_cmpd_name>
Iopanoic acid

> <ctcr_id>
3614

> <supplier_cmpd_id>
T0960

> <smiles>
CCC(Cc1c(I)cc(I)c(N)c1I)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"thyroid hormone inhibitor"}

> <synonyms>
{"IOPANOIC ACID","Iodopanoic acid",96-83-3,96833,Telepaque,"iopanic acid",Cholevid,Iopagnost,Polognost,Iopanoicum,"Jopanoic acid","2-(3-Amino-2,4,6-triiodobenzyl)butanoic acid","2(3Amino2,4,6triiodobe
nzyl)butanoic acid",Bilijodon,Choladine,Cistobil,Colepax,Copanoic,Jopagnost,2-(3-Amino-2,2(3Amino2,T0960,1503923,Prestw-1052,"Iopanoic acid","IOPANIC ACID"}

> <pdid>
PD000806

> <targets>
{}

> <classes>
{"radioopaque agent"}

> <pubchem_cids>
{3735}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 12 12  0  0  0  0            999 V2000
    5.5018   -3.1369    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 O   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -2.6401    0.8578    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6317   -2.2458    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
 11 12  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14164

> <plate>
PLATE 002

> <well>
E5

> <supplier_cmpd_name>
Carbimazole

> <ctcr_id>
5111

> <supplier_cmpd_id>
T0952

> <smiles>
CCOC(=O)N1C=CN(C)C1=S

> <pd_targets>
{LPO,CYP1A2,LMNA,TPO}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 1","Cytochrome P450 family 1A","Cytochrome P450 1A1"}

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

> <pathway_reactome>
{"Immune System",Metabolism,"Cell Cycle","Innate Immune System","Biological oxidations",Mitotic,"Metabolism of amino acids and derivatives","ROS and RNS production in phagocytes","Phase I - Functional
ization of compounds","M Phase","Metabolism of amine-derived hormones","Events associated with phagocytolytic activity of PMN cells","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase a
nd Anaphase","Thyroxine biosynthesis",Xenobiotics,"Mitotic Anaphase","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{TPO}

> <broad_moa>
{"antithyroid agent"}

> <synonyms>
{Carbimazole,22232-54-8,22232548,Carbimazol,Neomercazole,Carbethoxymethimazole,Carbinazole,Neo-Thyreostat,NeoThyreostat,Basolest,Thyrostat,Carbimazolum,TYRAZOL,"Carbimazolum (INN-Latin)","Carbimazolum
 (INNLatin)","Ethyl 3-methyl-2-thioimidazoline-1-carboxylate","Ethyl 3methyl2thioimidazoline1carboxylate","Carbimazol (INN-S","Carbimazol (INNS",T0952,1505323,Prestw-439,CARBIMAZOLE}

> <pdid>
PD000939

> <targets>
{}

> <classes>
{antithyroid}

> <pubchem_cids>
{31072}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14165

> <plate>
PLATE 002

> <well>
E6

> <supplier_cmpd_name>
Docusate sodium

> <ctcr_id>
11086

> <supplier_cmpd_id>
T0929

> <smiles>
[Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Docusate sodium",577-11-7,577117,"Dioctyl sodium sulfosuccinate","Dioctyl sulfosuccinate sodium salt","Aerosol OT",Constonate,"Dioctyl sulfosuccinate sodium","Docusate (Sodium)",Diox,"Manoxol OT","B
is(2-ethylhexyl) sulfosuccinate sodium salt","Bis(2ethylhexyl) sulfosuccinate sodium salt",T0929}

> <pdid>

> <targets>
{"Opioid Receptor"}

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

> <pubchem_cids>
{23673837}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

  9  9  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14166

> <plate>
PLATE 002

> <well>
E7

> <supplier_cmpd_name>
Nicotinamide

> <ctcr_id>
809

> <supplier_cmpd_id>
T0934

> <smiles>
NC(=O)c1cccnc1

> <pd_targets>
{SIRT2,SIRT1,SIRT3,HST2,PARP1,FAAH,SIRT5,SIR2RP1,SARM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Transferase,Hydrolase,"Histone deacetylase","HDAC class III"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Poly ADP-ribose polymerases","Endocannabinoid turnover","3.5.1.- Histone deacetylases (HDACs)","<i>N</i>-Acylethanolamine turnover"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Disease,Metabolism,"Organelle biogenesis and maintenance","Immune System",Mitotic,"RNA Polymerase II Transcription","Infectious disease","Metabolism of 
lipids","Mitochondrial biogenesis","Innate Immune System","M Phase","Generic Transcription Pathway","Influenza Infection","Fatty acid metabolism","Transcriptional activation of mitochondrial biogenesi
s","Toll-like Receptor Cascades","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Influenza Viral RNA Transcription and Replication","Arachidonic acid metabolism","Toll Like Receptor 4 
(TLR4) Cascade","Mitotic Anaphase","Regulation of FOXO transcriptional activity by acetylation","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","vRNA Synthesis","MyD88
-independent TLR4 cascade","Nuclear Envelope (NE) Reassembly","TRIF(TICAM1)-mediated TLR4 signaling","Initiation of Nuclear Envelope (NE) Reformation","Activation of IRF3/IRF7 mediated by TBK1/IKK eps
ilon"}

> <broad_targets>
{BST1,LDHA,PARP1,SIRT5}

> <broad_moa>
{"protein synthesis stimulant"}

> <synonyms>
{"3 Pyridinecarboxamide",SR-01000721872,SR01000721872,"Nicotinsaureamid Jenapharm","EINECS 202-713-4","EINECS 2027134","Jenapharm, Nicotinsaureamid",nicotinamide,niacinamide,98-92-0,98920,3-Pyridineca
rboxamide,3Pyridinecarboxamide,"Nicotinic acid amide",pyridine-3-carboxamide,pyridine3carboxamide,"vitamin PP",Papulex,Ami,T0934,SAM001246860,1505397,Prestw-1449,Nicotinamide,CPD000058212,NIACINAMIDE}

> <pdid>
PD000511

> <targets>
{Endogenous Metabolite,Sirtuin}

> <classes>
{Vitamin B3,enzyme cofactor,anti-pellagra,Cell Cycle/DNA Damage,Epigenetics,Metabolic Enzyme/Protease}

> <pubchem_cids>
{936}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 34  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 N   0  0
   -6.2045    0.0000    0.0000 C   0  0
   -7.6953   -0.1561    0.0000 C   0  0
   -8.3054   -1.5264    0.0000 C   0  0
   -7.4237   -2.7399    0.0000 C   0  0
   -5.9319   -2.5831    0.0000 C   0  0
   -5.3229   -1.2135    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981    3.0007    0.0000 C   0  0
   -1.3002    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -2.9166    7.4668    0.0000 O   0  0
   -4.4087    7.6213    0.0000 C   0  0
   -5.0166    6.2500    0.0000 O   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 12  1  0
 10 18  1  0
 18  6  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  2  0
 27 19  1  0
  7 28  1  0
 28  2  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14167

> <plate>
PLATE 002

> <well>
E8

> <supplier_cmpd_name>
Tadalafil

> <ctcr_id>
4144

> <supplier_cmpd_id>
T1398

> <smiles>
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O

> <pd_targets>
{PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE11A,KCNH2,PDE5A,MAPK1,PDE4A,PDE4B,PDE4C,PDE4D,ACHE}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Phosphodiesterase,"Voltage-gated ion channel",Kinase,Hydrolase,"Phosphodiesterase 6","Phosphodiesterase 11","Potassium channels","Phosphodiesterase 5","Protein Kinase","Phosphodi
esterase 4","Phosphodiesterase 6A","Phosphodiesterase 11A","Voltage-gated potassium channel","Phosphodiesterase 5A","CMGC protein kinase group","Phosphodiesterase 4A","Phosphodiesterase 6C","CMGC prot
ein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Cyclic nucleotide turnover/signalling","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Acetylcholine turnover",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Potass
ium channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Hemostasis,"Muscle contraction","Immune System",Metabolism,"Signal Transduction","Platelet homeostasis","Cardiac conduction","Innate Immune System","Metabolism of lipids","Signaling by GPCR","Nitric 
oxide stimulates guanylate cyclase","Phase 3 - rapid repolarisation","Toll-like Receptor Cascades","Phospholipid metabolism","GPCR downstream signalling","cGMP effects","Toll Like Receptor 5 (TLR5) Ca
scade","Glycerophospholipid biosynthesis","G alpha (i) signalling events","MyD88 cascade initiated on plasma membrane","Synthesis of PC","Visual phototransduction","MAP kinase activation","The phototr
ansduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the phototransduction cascade","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PDE11A,PDE5A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Tadalafil,Cialis,171596-29-5,171596295,Ic351,Tadanafil,ADCIRCA,"IC 351","ICOS 351",Tadalafil(Cialis),"GF 196960",UNII-742SXX0ICT,UNII742SXX0ICT,CHEMBL779,IC-351,IC351,742SXX0ICT,GF-196960,GF196960,"T
adalafil, (6R ,12aS)-","Tadalafil, (6R ,12aS)",CHEBI:71940,LY-450190,LY450190,DSSTox_CID_26786,DSSToxCID26786,DSSTox-CID-26786,"DSSTox CID 26786",DSSTox_RID_81904,DSSToxRID81904,DSSTox-RID-81904,"DSST
ox RID 81904",DSSTox_,DSSTox,DSSTox-,T1398,SAM001246586,1505639,CPD000466321,TADALAFIL}

> <pdid>
PD000348

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

> <classes>
{erectile dysfunction therapy,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{110635}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14168

> <plate>
PLATE 002

> <well>
E9

> <supplier_cmpd_name>
L-Menthol

> <ctcr_id>
6546

> <supplier_cmpd_id>
T1407

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 25  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
   -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
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.7105   -0.7713    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  1
 19 21  1  0
 21 22  3  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14169

> <plate>
PLATE 002

> <well>
E10

> <supplier_cmpd_name>
Ethynyl estradiol

> <ctcr_id>
908

> <supplier_cmpd_id>
T1424

> <smiles>
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C

> <pd_targets>
{AR,ESR1,CYP2B6,ESR2,HTR4,SULT1A1,AOX1,CYP3A4,SHBG,PGR,ALOX15,CYP2B1,SLC6A3,ADORA3,SLC6A2,NR1I3,ADORA2A,OPRK1,UGT1A1,NR3C1,SLC6A4,ABCB11,OPRM1,SLC47A1,SLC22A2,SLC47A2,NR1I2}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Secreted protein",Transporter,"Nuclear receptor","Cytochrome P450","Family A G protein-coupled receptor",Transferase,Oxidoreductase,"Electrochemical
 transporter","Primary active transporter","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","SLC superfamily of so
lute carriers","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 gro
up A","Cytochrome P450 family 2B","Monoamine receptor","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subf
amily 1 group I","Short peptide receptor (family A GPCR)","ABCB subfamily","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","Nuclear
 hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 2B6","Nuclear hormone receptor subfamily 3 group A member 2","Serotonin recepto
r","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrome P450 2B1","Adenosine receptor","Nuclear hormone receptor subfamily 1 group I member 3","Opioid receptor","N
uclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group I member 2"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","SLC superfamily of solute carriers","UDP glucuronosyltransferases (UG
T)","ATP-binding cassette transporter family","Steroid hormone receptors","CYP2 family: drug metabolising subset","5-Hydroxytryptamine receptors","CYP3 family",Lipoxygenases,"SLC6 neurotransmitter tra
nsporter family","Adenosine receptors","1I. Vitamin D receptor-like receptors","Opioid receptors","ABCB subfamily","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic
 cation and anion transporters","3C. 3-Ketosteroid receptors","3A. Estrogen receptors","Monoamine transporter subfamily","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction",Disease,"Neuronal System","Transport of small molecules","Metabolism of proteins","RNA Polymerase II Transcription","Biological oxid
ations","Intracellular signaling by second messengers","Infectious disease","Metabolism of vitamins and cofactors","Metabolism of lipids","Disorders of transmembrane transporters","Signaling by GPCR",
"Diseases of metabolism","Transmission across Chemical Synapses","SLC-mediated transmembrane transport","Post-translational protein modification","Generic Transcription Pathway","Phase I - Functionali
zation of compounds","PIP3 activates AKT signaling","Leishmania infection","Phase II - Conjugation of compounds","Metabolism of water-soluble vitamins and cofactors","Biosynthesis of specialized prore
solving mediators (SPMs)","SLC transporter disorders","GPCR ligand binding","Metabolic disorders of biological oxidation enzymes","Neurotransmitter clearance","Metabolism of steroids","GPCR downstream
 signalling","Transport of bile salts and organic acids","metal ions and amine compounds",SUMOylation,"Transcriptional regulation by RUNX2","Transcriptional regulation by RUNX1","Cytochrome P450 - arr
anged by substrate type","Negative regulation of the PI3K/AKT network","Leishmania parasite growth and survival","Cytosolic sulfonation of small molecules","Vitamins B6 activation to pyridoxal phospha
te","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A2 cau
ses orthostatic intolerance (OI)","Nuclear Receptor transcription pathway","Transcriptional Regulation by MECP2","Defective UGT1A1 causes hyperbilirubinemia","FOXO-mediated transcription","Serotonin c
learance from the synaptic cleft","Bile acid and bile salt metabolism","G alpha (i) signalling events","Organic cation/anion/zwitterion transport","SUMO E3 ligases SUMOylate target proteins","RUNX2 re
gulates bone development","RUNX1 regulates estrogen receptor mediated transcription",Xenobiotics,PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Anti-inflammatory response favouring Leishmania paras
ite infection","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Nucleotide-like (purinergic) receptors","MECP2 regulates neuronal receptors and channels","FOXO-mediated transcription of oxida
tive stress","metabolic and neuronal genes","Synthesis of bile acids and bile salts","Opioid Signalling","Organic cation transport","SUMOylation of intracellular receptors","RUNX2 regulates osteoblast
 differentiation","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protectins and resolvins","Adenosine 
P1 receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","G-protein activation"}

> <broad_targets>
{ESR1,ESR2,NR1I2}

> <broad_moa>
{"estrogen receptor agonist","estrogenic hormone"}

> <synonyms>
{"ethinyl estradiol",Ethynylestradiol,ETHINYLESTRADIOL,57-63-6,"Ethynyl estradiol",Ethinyloestradiol,Ginestrene,Estinyl,17-Ethinylestradiol,17alpha-Ethynylestradiol,"Progynon C",Ethinoral,Eticyclin,Et
icyclol,Etinestrol,Etinestryl,Etinoestryl,Etistradiol,Follicoral,Novestrol,Orestralyn,Spanestrin,Amenoron,Dyloform,Ertonyl,Estigyn,Estoral,Estorals,Ethidol,Inestra,Linoral,Lynoral,Menolyn,Oradiol,Prim
ogyn,Esteed,Neo-Estrone,"Primogyn C","Primogyn M",Nogest-S,Eston-E,Feminone,Palonyl,Perovex,17-Ethynylestradiol,"Diogyn E",Chee-O-Genf,Chee-O-Gen,"17-Ethinyl-3,17-estradiol",Ethynyloestradiol,"17-Ethi
nyl-3,17-oestradiol",17alpha-Ethinylestradiol,17-Ethynyloestradiol,"Estoral (Orion)","17alpha-Ethinyl estradiol",Etivex,Diognat-E,Diogyn-E,Ethinylestriol,Eticylol,Kolpolyn,Orestrayln,Ylestrol,Anovlar,
"Progynon M","Estradiol, 17-ethynyl-",17a-Ethynylestradiol,NSC-10973,"Ethinyl Estradiol (USP)",ethynyl-estradiol,17.alpha.-Ethinylestradiol,17.alpha.-Ethynylestradiol,17.alpha.-Ethynyloestradiol,Micro
follin,17a-Ethinylestradiol,UNII-423D2T571U,"17 alpha-ethinyestradiol","Ethinyl estradiol (USP)",MFCD00003690,Diprol,EE,CHEMBL691,"17-alpha-ethynyl estradiol",17.alpha.-Ethinyl-17.beta.-estradiol,Ethi
nyl-oestranol,17.alpha.-Ethynyl-17.beta.-oestradiol,Norinyl,MLS000028479,Aethinyloestradiolum,CHEBI:4903,EE2,EO,Estopherol,Prosexol,"Ethinyl E2",17.alpha.-Ethynylestradiol-l7.beta.,423D2T571U,17.alpha
.-Ethynyloestradiol-17.beta.,"Estoral (VAN)","(17beta)-17-ethynylestra-1(10),2,4-triene-3,17-diol","Aethinyoestradiol (German)",NCGC00091533-04,Etinilestradiol,Certostat,"Ethinylestradiol, 98",SMR0000
58319,Etinilestradiolo,DSSTox_CID_576,Aethinyoestradiol,Ethinylestradiolum,"Etinilestradiol (INN-Spanish)","EE(sub 2)","Ethinylestradiolum (INN-Latin)","Etinilestradiolo (DCIT)",17alpha-Ethynyloestrad
iol,DSSTox_RID_75668,17-alpha-Ethynylestradiol,DSSTox_GSID_20576,"17alpha-Ethynylestra-1,3,5(10)-triene-3,17beta-diol","17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol","17-Ethynyl-3,17-dihydroxy
-1,3,5-oestratriene","19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17a)-",17alpha-Ethinylestradiol-17beta,"Ethinylestradiol (INN:BAN:JAN)",ethinyl-estradiol,17-alpha-Ethynylestradiol-17-beta,CAS-57
-63-6,17-alpha-Ethinyl-17-beta-estradiol,17-alpha-Ethynyl-17-beta-oestradiol,"component of Oracon","component of Ortrel","CCRIS 286","Estinyl (TN)","component of Demulen","HSDB 3587","EINECS 200-342-2
",OVULEN-21,OVULEN-28,"Estra-1,5(10)-triene-3,17.beta.-diol, 17-ethynyl-","BRN 2419975","Ethinyloestradiol (Steroidal oestrogens)",Ylestol,"19-Nor-17.alpha.-pregna-1,5(10)-trien-20-yne-3,17-diol",AI3-
52941,"19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17.alpha.)-",17alpha-Ethinyl-17beta-estradiol,"19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17alpha)-","component of Ovral",3WF,"Levlen (Salt/
Mix)","Oracon (Salt/Mix)","Ortrel (Salt/Mix)","17-alpha-Ethynyl-1,3,5-oestratriene-3,17-beta-diol","Anovlar (Salt/Mix)","Desogen (Salt/Mix)",17a-Ethynyloestradiol,"Estoral ((Orion))","17alpha-ethinyle
stra-1,3,5(10)-triene-3,17beta-diol","17alpha-ethinyloestra-1,3,5(10)-triene-3,17beta-diol","Nordette (Salt/Mix)","Secrovin (Salt/Mix)","17-alpha-Ethinylestra-1,3,5(10)-triene-3,17-beta-diol","17-alph
a-Ethynyl-1,3,5(10)-estratriene-3,17-beta-diol","Seasonale (Salt/Mix)","Triphasil (Salt/Mix)","17-alpha-Ethinyloestra-1,3,5(10)-triene-3,17-beta-diol","17-alpha-Ethynyl-1,3,5(10)-oestratriene-3,17-bet
a-diol","17alpha-Ethinyl-3,17-dihydroxy-delta(sup1,3,5)-estratriene","17alpha-ethinyl-3,17-dihydroxy-delta(sup1,3,5)oestratriene","3,17beta-Dihydroxy-17alpha-ethynyl-1,3,5(10)-estratriene","3,17beta-D
ihydroxy-17alpha-ethynyl-1,3,5(10)-oestratriene","Estopherol (Salt/Mix)","Estra-1,3,5(10)-triene-3,17beta-diol, 17alpha-ethynyl-","Seasonique (Salt/Mix)","17-alpha-Ethinyl-3,17-dihydroxy-delta(sup 1,3
,5)-estratriene","17-Ethynylestradiol ram","19-Nor-17alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol","3,17-beta-Dihydroxy-17-alpha-ethynyl-1,3,5(10)-estratriene","3,17-beta-Dihydroxy-17-alpha-ethynyl-1
,3,5(10)-oestratriene","Estra-1,3,5(10)-triene-3,17-beta-diol, 17-alpha-ethynyl-","Ortho Evra (Salt/Mix)","Tri-Levlen (Salt/Mix)","(17-alpha)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17,diol","17alpha-et
hinyl-delta(sup1,3,5(10))oestratriene-3,17-beta -diol","17alpha-Ethynyloestradiol-17beta; 17beta-Estradiol, 17-ethynyl-","19-Nor-17-alpha-pregna-1,3,5(10)-triene-20-yne-3,17-diol",Opera_ID_1808,17a-Et
hynylestradiol-l7b,"17-alpha-Ethinyl-delta(sup 1,3,5(10))oestratriene-3,17-beta-diol","19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol","Ortho-Cyclen (Salt/Mix)",17a-Ethynyloestradiol-17b,SCHEMBL4071,17
a-Ethinyl-17b-estradiol,17a-Ethynyl-17b-oestradiol,MLS000758274,MLS001424011,BIDD:ER0162,"Ethinylestradiol (JP17/INN)",GTPL7071,SGCUT00127,DTXSID5020576,"17alpha-Ethynylestradiol solution",HMS2051I19,
HMS2235J09,HMS3715J09,"17alpha-Ethynylestradiol, >=98","17.beta.-Estradiol, 17-ethynyl-","19-Nor-17-alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol",HY-B0216,NSC10973,to_000048,ZINC3812897,Tox21_111147,
Tox21_201291,Tox21_300413,BDBM50187243,LMST02010036,s1625,SBB066068,17|A-Ethynylestradiol;Ethynylestradiol,AKOS015894925,Tox21_111147_1,AC-2169,CCG-100819,DB00977,KS-5257,MCULE-5991854877,NC00069,"17.
alpha.-ethinyl-3,3,5)oestratriene","17.alpha.-Ethinyl-3,3,5)-estratriene",NCGC00091533-01,NCGC00091533-05,NCGC00091533-07,NCGC00091533-08,NCGC00091533-09,NCGC00091533-10,NCGC00254514-01,NCGC00258843-0
1,NCI60_000234,ST081364,392-EP2270017A1,392-EP2272846A1,392-EP2275422A1,392-EP2277622A1,392-EP2281816A1,392-EP2308866A1,392-EP2372017A1,392-EP2374791A1,"17-Ethynyl-3-17-dihydroxy-1,5-oestratriene","17
alpha-Ethynylestradiol, >=98.0 (HPLC)",C07534,D00554,"17-Ethynyl-3-17-dihydroxy-1,3,5-oestratriene",AB00441335-11,AB00441335_12,"WLN: L E5 B666TTT&J E1 FQ F1UU1 OQ",003E690,Q415563,SR-01000721903,"17-
Ethynylestra-1,3,5(10)-triene-3,17beta-diol","17a-Ethinylestradiol 100 microg/mL in Acetonitrile",Q-201076,SR-01000721903-3,"17-Ethynyloestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyl-1,5-est
ratriene-3,17.beta.-diol","17.alpha.-Ethynyl-1,5-oestratriene-3,17.beta.-diol","17alpha-Ethinyl-1,3,5(10)-estratriene-3,17-diol",BRD-K48195008-001-19-9,"17-Ethynyloestra-1,3,5(10)-triene-3,17.beta.-di
ol","17.alpha.-Ethinyl-1,3,5(10)-estratriene-3,17-diol","17alpha-Ethynyl-1,3,5(10)-estratriene-3,17beta-diol",Z1541638513,"17.alpha.-ethinylestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-ethinyloest
ra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynylestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyloestra-1,5(10)-triene-3,17.beta.-diol","17.alpha.-ethinylestra-1,3,5(10)-triene-3,17.beta.-
diol","17.alpha.-ethinyloestra-1,3,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyl-1,3,5(10)-estratriene-3,17.beta.-diol","17.alpha.-Ethynyl-1,3,5(10)-oestratriene-3,17.beta.-diol","17.alpha.-Ethynyl
estra-1,3,5(10)-triene-3,17.beta.-diol","17.alpha.-Ethynyloestra-1,3,5(10)-triene-3,17.beta.-diol","17alpha-Ethynylestradiol, VETRANAL(TM), analytical standard","19-Nor-1,3,5(10),17alpha-pregnatrien-2
0-yne-3,17-diol","19-nor-17.alpha.-Pregna-1,5(10)-trien-2-yne-3,17-diol","Estra-1,5(10)-triene-3,17.beta.-diol, 17.alpha.-ethynyl-","17.alpha.-Ethinyl-3,17-dihydroxy-.delta.(sup1,3,5)-estratriene","17
.alpha.-ethinyl-3,17-dihydroxy-.delta.(sup1,3,5)oestratriene","19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yn-3,17-diol","19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yne-3,17-diol","19-Norpregna-1,5(10)
-trien-20-yne-3,17-diol, (17.alpha.)-","3,17.beta.-Dihydroxy-17.alpha.-ethynyl-1,3,5(10)-estratriene","3,17.beta.-Dihydroxy-17.alpha.-ethynyl-1,3,5(10)-oestratriene","Estra-1,3,5(10)-triene-3,17.beta.
-diol, 17.alpha.-ethynyl-","Ethinylestradiol, European Pharmacopoeia (EP) Reference Standard","17.alpha.-ethinyl-.delta.(sup1,3,5(10))oestratriene-3,17-.beta. -diol","17.alpha.-ethinyl-.delta.(sup1,5(
10))oestratriene-3,17-.beta.-diol","19-Nor-17.alpha.-pregna-1,3,5(10)-trien-20-yne-3,17.beta.-diol","Ethinyl estradiol, United States Pharmacopeia (USP) Reference Standard","(9beta,13alpha,14beta,17al
pha)-17-ethynylestra-1(10),2,4-triene-3,17-diol",1050678-65-3,SAM001247008,Prestw-1405,CPD000058319,Ethinylestradiol}

> <pdid>
PD002336

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5991}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 24 27  0  0  1  0            999 V2000
   -0.2670   -5.4825    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2133   -4.7099    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -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  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 12  1  0
 18 19  1  6
 18 20  1  0
 20  9  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  4  1  0
 23  8  1  0
 23 24  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14170

> <plate>
PLATE 002

> <well>
E11

> <supplier_cmpd_name>
Hydroxyprogesterone

> <ctcr_id>
1348

> <supplier_cmpd_id>
T1429

> <smiles>
CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <pd_targets>
{SERPINA6,LMNA,MAPT,PGR,BLM,AR,KMT2A,MEN1,SHBG,MAPK3,NFO,REP,SLC6A3,NR3C1,ADORA3}

> <pathway_gtopdb>
{"Secreted protein","Other nuclear protein","Other cytosolic protein","Transcription factor",Enzyme,"Epigenetic regulator",Transporter,"Membrane receptor","Nuclear receptor",Reader,Kinase,Hydrolase,Tr
ansferase,"Electrochemical transporter","Family A G protein-coupled receptor","Nuclear hormone receptor subfamily 3",Bromodomain,"Protein Kinase","SLC superfamily of solute carriers","Small molecule r
eceptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group C","CMGC protein kinase group","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","Nuclear horm
one receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group C member 1","Adenosine 
receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Anti-infective targets","SLC superfamily of solute carriers","G protein-coupled receptors","
Steroid hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","SLC6 neurotransmitter transporter family","Adenosine receptors","3C. 3-Ketosteroid receptors","Mitog
en-activated protein kinases (MAP kinases)","Coronavirus (CoV) proteins","Monoamine transporter subfamily","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","DNA Repair","Gene expression (Transcription)","Immune System",Disease,"Signal Transduction","Metabolism of lipids",Mitotic,"Transmission across Chemical Syn
apses","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Innate Immune System","Infectious disease","Disorders of transmembrane transporters","Signaling by GPCR","Metabolism of stero
ids","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Generic Transcription Pathway","Toll-like Receptor Cascades","SARS-CoV Infections","SLC tra
nsporter disorders","GPCR ligand binding","Metabolism of steroid hormones","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination
 (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX2","Toll Like Receptor 5 (TLR5) Cascade","SARS-CoV-2 Infection","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PK
DYS)","FOXO-mediated transcription","Class A/1 (Rhodopsin-like receptors)","Glucocorticoid biosynthesis","Mitotic Anaphase","Post NMDA receptor activation events","HDR through Homologous Recombination
 (HRR)","RUNX2 regulates bone development","MyD88 cascade initiated on plasma membrane","SARS-CoV-2 Genome Replication and Transcription","FOXO-mediated transcription of oxidative stress","metabolic a
nd neuronal genes","Nucleotide-like (purinergic) receptors","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","RUNX2 regulates o
steoblast differentiation","MAP kinase activation","Replication of the SARS-CoV-2 genome","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DN
A pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{17beta-Hydroxyprogesterone,17betaHydroxyprogesterone,17alpha-Hydroxyprogeoterone,17alphaHydroxyprogeoterone,604-09-1,604091,Spectrum_000380,Spectrum000380,Spectrum-000380,"Spectrum 000380",Spectrum2_
001219,Spectrum2001219,Spectrum2-001219,"Spectrum2 001219",Spectrum3_001758,Spectrum3001758,Spectrum3-001758,"Spectrum3 001758",Spectrum4_001785,Spectrum4001785,Spectrum4-001785,"Spectrum4 001785",Spe
ctrum5_000429,Spectrum5000429,Spectrum5-000429,"Spectrum5 000429",BSPBio_003496,BSPBio003496,BSPBio-003496,"BSPBio 003496",KBioGR_002331,KBioGR002331,KBioGR-002331,"KBioGR 002331",KBioSS_000860,KBioSS
000860,KBioSS-000860,"KBioSS 000860",SPECTRUM1701060,SPBio_001038,SPBio001038,SPBio-001038,"SPBio 001038",CHEMBL302529,MEG,T1429,1701060,Hydroxyprogesterone,HYDROXYPROGESTERONE}

> <pdid>
PD000437

> <targets>
{}

> <classes>
{progestagen}

> <pubchem_cids>
{6710628}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 36 39  0  0  0  0            999 V2000
   -1.2144  -10.6204    0.0000 C   0  0
   -0.2327   -9.4862    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -2.1965   -7.7844    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -1.1616   -2.6175    0.0000 O   0  0
   -2.1799   -3.7201    0.0000 C   0  0
   -1.7340   -5.1523    0.0000 O   0  0
   -3.6441   -3.3904    0.0000 C   0  0
   -4.6618   -4.4923    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  0
 28 30  1  0
 30 19  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35  9  1  0
 35 18  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14171

> <plate>
PLATE 002

> <well>
F2

> <supplier_cmpd_name>
Betamethasone dipropionate

> <ctcr_id>
4703

> <supplier_cmpd_id>
T1559

> <smiles>
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C

> <pd_targets>
{CYP3A4,FTL,AMPC,ADGRG3,TIM23,NR3C1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Cytochrome P450",Protease,Hydrolase,"Family B G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 3","Cyst
eine protease","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3A","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 3 group C member 1","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP3 family","Adhesion Class GPCRs","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Immune System","Gene expression (Transcription)","Metabolism of lipids","Membrane Trafficking","Innate Immune System","RNA Polymerase II Transcription","Biosy
nthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Neutrophil degranulation","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Golgi Associa
ted Vesicle Biogenesis","FOXO-mediated transcription","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Biosynthesis of maresin-like SPMs","N
euronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor act
ivation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1}

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

> <synonyms>
{"BETAMETHASONE DIPROPIONATE",5593-20-4,5593204,"PUMICE STONE",CHEMBL1449610,STL451053,AKOS037482518,MCULE-9093329990,MCULE9093329990,AS-13826,AS13826,FT-0603675,FT0603675,FT-0666302,FT0666302,J10388,
S1688,"Betamethasone Dipropionate"}

> <pdid>
PD001048

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{546807}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 30  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.0007    0.0004    0.0000 O   0  5
    2.5993    0.0004    0.0000 O   0  0
   17.8534   -2.6232    0.0000 Cl  0  0
   16.5544   -1.8732    0.0000 C   0  0
   16.5544   -0.3732    0.0000 C   0  0
   15.2554    0.3768    0.0000 C   0  0
   13.9563   -0.3732    0.0000 C   0  0
   12.6550    0.3745    0.0000 C   0  0
   11.3563   -0.3777    0.0000 C   0  0
   10.0550    0.3700    0.0000 C   0  0
    8.7564   -0.3823    0.0000 C   0  0
    8.7576   -1.8831    0.0000 N   0  0
    7.5465   -2.7464    0.0000 C   0  0
    8.0141   -4.1716    0.0000 C   0  0
    9.5141   -4.1673    0.0000 N   0  0
    9.9735   -2.7395    0.0000 C   0  0
   10.0493    1.8708    0.0000 S   0  0
    8.7472    2.6171    0.0000 C   0  0
    8.7393    4.1171    0.0000 C   0  0
   10.0344    4.8739    0.0000 Cl  0  0
    7.4364    4.8604    0.0000 C   0  0
    6.1413    4.1036    0.0000 C   0  0
    6.1491    2.6036    0.0000 C   0  0
    7.4520    1.8604    0.0000 C   0  0
    7.4598    0.3604    0.0000 Cl  0  0
   13.9563   -1.8732    0.0000 C   0  0
   15.2554   -2.6232    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
  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  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
  9 28  1  0
 28 29  2  0
 29  6  1  0
M  CHG  2   2   1   3  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14172

> <plate>
PLATE 002

> <well>
F3

> <supplier_cmpd_name>
Butoconazole nitrate

> <ctcr_id>
2471

> <supplier_cmpd_id>
T1438

> <smiles>
O[N+]([O-])=O.Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1

> <pd_targets>
{L3MBTL1,AMPC,ERG11}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Hydrolase,"Cytochrome P450","Methyl-lysine/arginine binding protein","Cytochrome P450 family 51","MBT domain","Cytochrome P450 family 51A","Cytochrome P450 51A1"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity thr
ough Methylation"}

> <broad_targets>
{}

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

> <synonyms>
{RESTW40,"BUTOCONAZOLE NITRATE",64872-77-1,64872771,Femstat,Gynomyk,Gynazole-1,Gynazole1,RS-35887,RS35887,"Butoconazole (nitrate)","Butaconazole nitrate",CHEBI:3241,Mycelex-3,Mycelex3,RS-35887-00-10-3
,RS3588700103,Exelgyn,"Femstat One",1-(4-(4-chlorophenyl)-2-(2,1(4(4chlorophenyl)2(2,6-dichlorophenyl)sulfanylbutyl)imidazo,6dichlorophenyl)sulfanylbutyl)imidazo,T1438,Prestw-408,"Butoconazole nitrate
"}

> <pdid>
PD001266

> <targets>
{Fungal}

> <classes>
{Anti-infection}

> <pubchem_cids>
{47471}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 33 37  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    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
   -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
    0.3114   -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
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.1815   -9.7846    0.0000 C   0  0
    2.6502  -10.0894    0.0000 C   0  0
    3.1207  -11.5137    0.0000 C   0  0
    2.1224  -12.6333    0.0000 C   0  0
    0.6537  -12.3286    0.0000 C   0  0
    0.1832  -10.9042    0.0000 C   0  0
   -1.2862  -10.5994    0.0000 C   0  0
   -1.8838   -9.2375    0.0000 N   0  0
   -3.3745   -9.4039    0.0000 N   0  0
   -3.6769  -10.8731    0.0000 N   0  0
   -2.3731  -11.6147    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 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  2  0
 14  6  1  0
 14 15  1  0
 15  4  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
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14173

> <plate>
PLATE 002

> <well>
F4

> <supplier_cmpd_name>
Candesartan

> <ctcr_id>
4356

> <supplier_cmpd_id>
T1461

> <smiles>
CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5

> <pd_targets>
{AGTR1,AGTR1A,AGTR1B,CYP2C9,ADRB3,CYP3A4,EGFR,ADRA2B,SLC6A2,TBXAS1,ADORA3,ERBB2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Family A G protein-coupled receptor","Cytochrome P450",Kinase,"Electrochemical transporter","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Smal
l molecule receptor (family A GPCR)","Cytochrome P450 family 3","Protein Kinase","SLC superfamily of solute carriers","Cytochrome P450 family 5","Short peptide receptor (family A GPCR)","Cytochrome P4
50 family 2C","Monoamine receptor","Cytochrome P450 family 3A","TK protein kinase group","SLC06 neurotransmitter transporter family","Cytochrome P450 family 5A","Nucleotide-like receptor (family A GPC
R)","Angiotensin receptor","Cytochrome P450 2C9","Adrenergic receptor","Cytochrome P450 3A4","Tyrosine protein kinase EGFR family","Cytochrome P450 5A1","Adenosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","Catalytic receptors","SLC superfamily of solute carriers","Angiotensin receptors","CYP2 family: drug metabolising subse
t",Adrenoceptors,"CYP3 family","Receptor kinases","SLC6 neurotransmitter transporter family",CYP5,"CYP7 and CYP8 families","Adenosine receptors","TK: Tyrosine kinase","Monoamine transporter subfamily"
,"Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Developmental Biology","Signaling by GPCR","Biological oxidations","Infectious disease","Metabolism of lipids","Disorders of transmembrane transporters","Ner
vous system development","GPCR ligand binding","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR downstream signalling
","SLC transporter disorders","Axon guidance","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of DHA-deriv
ed SPMs","G alpha (q) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","Semaphorin interactions","Peptide ligand-binding receptors",Xenobiotics,"Anti-inflammatory response fav
ouring Leishmania parasite infection","Biosynthesis of maresins","Gastrin-CREB signalling pathway via PKC and MAPK","Amine ligand-binding receptors",Eicosanoids,"Nucleotide-like (purinergic) receptors
","Sema4D in semaphorin signaling","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","EGFR Transactivation by Gastrin",Adrenoceptors,"Ade
nosine P1 receptors","Sema4D induced cell migration and growth-cone collapse"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RESTW125,candesartan,139481-59-7,139481597,CV-11974,CV11974,"CV 11974",UNII-S8Q36MD2XX,UNIIS8Q36MD2XX,C24H20N6O3,CHEMBL1016,S8Q36MD2XX,CHEBI:3347,"Candesartan cilexetil related compound g",NCGC001674
74-01,NCGC0016747401,DSSTox_CID_2725,DSSToxCID2725,DSSTox-CID-2725,"DSSTox CID 2725",DSSTox_RID_75453,DSSToxRID75453,DSSTox-RID-75453,"DSSTox RID 75453",DSSTox_GSID_22725,DSSToxGSID22725,DSSTox-GSID-2
2725,"DSSTox GSID 22725",(3H)candesartan,CAS-139481-59,CAS13948159,S1578,Prestw-1258,Candesartan}

> <pdid>
PD001315

> <targets>
{RAAS}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{2541}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 14 14  0  0  1  0            999 V2000
    3.7332   -0.7121    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0  2  0  0  0
    4.0102   -3.2959    0.0000 C   0  0
    5.5018   -3.1369    0.0000 S   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.0255   -3.6140    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -3.1202   -2.0921    0.0000 O   0  0
   -1.0160   -3.6157    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  6
 12 13  1  0
 12 14  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14174

> <plate>
PLATE 002

> <well>
F5

> <supplier_cmpd_name>
Captopril

> <ctcr_id>
6792

> <supplier_cmpd_id>
T1462

> <smiles>
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O

> <pd_targets>
{ACE,F2,KDM4E,PMP22,THPO,PTGS1,LTA4H,MAPT,TGR,ALOX15,BLAIMP-1,PTGS2,DAPE,HSD17B10,REN,FFP,BLA2,BLAVIM-2,LMNA,ACE2,BLANDM-1,MMP2,MMP9}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein","Other cytosolic protein","Other nuclear protein",Protease,Eraser,Oxidoreductase,Hydrolase,Transferase,"Metallo protease","Serine protease","Lysin
e demethylase","Aspartic protease","Metallo protease MAE clan","Serine protease PA clan","Jumonji domain-containing","Aspartic protease AA clan","Metallo protease MAM clan","Metallo protease M2 family
","Serine protease S1A subfamily","Metallo protease M1 family","Aspartic protease A1A subfamily","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Chromatin modifying enzymes","Eicosanoid turnover","MA: Metallo (M) Peptidases","PA: Serine (S) Peptidases","1.14.11.- Histone demethylases",Cyclooxygenase,Lipox
ygenases,"AA: Aspartic (A) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)","S1: Chymotrypsin","M1: Aminopeptidase N","A1: Pepsin","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Developmental Biology",Hemostasis,Metabolism,"Neuronal System","Cell Cycle","Peptide hormone metabolism","Diseases of hemostasis","Nervous system development","Plate
let activation","signaling and aggregation","Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives",Mitotic,"Metabolism of Angiotensinogen to Angiote
nsins","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Platelet Aggregation (Plug Formation)","Fatty ac
id metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","M Phase","Axon guid
ance","Defective factor VIII causes hemophilia A","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived S
PMs","Mitotic Metaphase and Anaphase","EPH-Ephrin signaling","Defective F8 cleavage by thrombin","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of aspirin-triggered D-series re
solvins","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","EPH-ephrin mediated repulsion of cells","Activation of AMPK downstream of NMDARs","Biosynthesis of DPA
n-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACE,LTA4H,MMP2,MMP9}

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

> <synonyms>
{62571-86-2,62571862,Capoten,L-Captopril,LCaptopril,Lopirin,Captopryl,Cesplon,Captolane,Tensoprel,Acepress,Captoril,Dilabar,Garranil,Hypertil,Tenosbon,Alopresin,Acepril,Lopril,Captoprilum,Acediur,Acep
lus,(2S)-1-((2S)-2-methyl-3-sulfanylpropanoyl)pyrrol,(2S)1((2S)2methyl3sulfanylpropanoyl)pyrrol,T1462,SAM002564201,1500682,Prestw-19,Captopril,CPD000059061,CAPTOPRIL}

> <pdid>
PD001635

> <targets>
{}

> <classes>
{antihypertensive}

> <pubchem_cids>
{44093}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 42 43  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 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
   -5.1981    1.4971    0.0000 C   0  0
   -5.1976    2.9979    0.0000 C   0  0
   -6.4959    3.7492    0.0000 Cl  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
   -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
    8.9894    0.7350    0.0000 O   0  0
    8.9894   -0.7650    0.0000 C   0  0
    7.6901   -1.5146    0.0000 O   0  0
   10.2894   -1.5150    0.0000 C   0  0
   11.5894   -0.7650    0.0000 C   0  0
   12.8879   -1.5158    0.0000 O   0  0
   11.5908    0.7358    0.0000 C   0  0
   12.8908    1.4858    0.0000 C   0  0
   14.1894    0.7350    0.0000 O   0  0
   12.8922    2.9858    0.0000 O   0  0
   11.5906   -2.2950    0.0000 C   0  0
   10.2919   -3.0456    0.0000 O   0  0
   12.8897   -3.0447    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
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 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
 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_L2400_Endocrinology hormones library

> <id>
14175

> <plate>
PLATE 002

> <well>
F6

> <supplier_cmpd_name>
Toremifene citrate

> <ctcr_id>
5611

> <supplier_cmpd_id>
T1464

> <smiles>
CN(C)CCOc1ccc(cc1)\C(=C(\CCCl)c2ccccc2)c3ccccc3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TOREMIFENE CITRATE",89778-27-8,89778278,Fareston,"Toremifene (Citrate)",UNII-2498Y783QT,UNII2498Y783QT,"89778-27-8 (citrate)","89778278 (citrate)",NSC613680,2498Y783QT,NSC-613680,"Toremifene Citrate
 (Fareston, Acapodene)",DSSTox_CID_1367,DSSToxCID1367,DSSTox-CID-1367,"DSSTox CID 1367",DSSTox_RID_76113,DSSToxRID76113,DSSTox-RID-76113,"DSSTox RID 76113",DSSTox_GSID_21367,DSSToxGSID21367,DSSTox-GSI
D-21367,"DSSTox GSID 21367",FC,T1464,S1776,SAM001246774,1505682,"Toremifene citrate","Toremifene Citrate",CPD000469213,"TOREMIPHENE CITRATE"}

> <pdid>

> <targets>
{Others}

> <classes>
{antineoplastic,anti-estrogen,"Endocrinology & Hormones"}

> <pubchem_cids>
{3005572}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 26 29  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
   -2.5981    3.0007    0.0000 N   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -2.6053    7.5009    0.0000 O   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22  2  1  0
 22 23  1  0
 23  5  1  0
 23 17  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14176

> <plate>
PLATE 002

> <well>
F7

> <supplier_cmpd_name>
Nadifloxacin

> <ctcr_id>
6101

> <supplier_cmpd_id>
T1466

> <smiles>
CC1CCc2c(N3CCC(O)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O

> <pd_targets>
{LMNA,GYRB}

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

> <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>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{nadifloxacin,124858-35-1,124858351,OPC-7251,OPC7251,Acuatim,Nadixa,Nadifloxacine,"Opc 7251",jinofloxacin,NDFX,CHEBI:31889,S-Nadifloxacin,SNadifloxacin,NCGC00164620-01,NCGC0016462001,Nadifloxacino,Nad
ifloxacinum,(S)-(-)-Nadifloxacin,(S)()Nadifloxacin,DSSTox_CID_26483,DSSToxCID26483,DSSTox-CID-26483,"DSSTox CID 26483",DSSTox_RID_81654,DSSToxRID81654,DSSTox-RID-81654,"DSSTox RID 81654",DSSTox_GSID_4
64,DSSToxGSID464,DSSTox-GSID-464,"DSSTox GSID 464",T1466,Prestw-1120,Nadifloxacin}

> <pdid>
PD001695

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4410}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 24 28  0  0  1  0            999 V2000
    2.5415    3.4323    0.0000 C   0  0
    2.3900    1.9400    0.0000 C   0  0  2  0  0  0
    1.0300    2.6800    0.0000 C   0  0
   -0.2800    1.9100    0.0000 C   0  0
   -0.2800    0.3200    0.0000 C   0  0  1  0  0  0
    1.0700   -0.4400    0.0000 C   0  0  1  0  0  0
    1.0700   -1.9900    0.0000 C   0  0
   -0.2400   -2.7600    0.0000 C   0  0
   -1.5700   -1.9900    0.0000 C   0  0  1  0  0  0
   -1.5700   -3.6700    0.0000 O   0  0
   -2.8700   -2.7600    0.0000 C   0  0  2  0  0  0
   -4.2300   -1.9900    0.0000 C   0  0
   -4.2300   -0.4400    0.0000 C   0  0
   -2.9200    0.3200    0.0000 C   0  0
   -1.5700   -0.4400    0.0000 C   0  0  2  0  0  0
   -1.5847    1.0599    0.0000 C   0  0
   -5.5256    0.3170    0.0000 C   0  0
   -6.8206    1.0740    0.0000 N   0  0
   -5.5259   -2.7455    0.0000 O   0  0
    2.3900    0.3400    0.0000 C   0  0  2  0  0  0
    3.8500   -0.1200    0.0000 C   0  0
    4.7500    1.0900    0.0000 C   0  0
    3.8000    2.3700    0.0000 C   0  0  2  0  0  0
    4.2692    3.7947    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 11 10  1  6
 11  9  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15  9  1  0
 15 16  1  1
 13 17  1  0
 17 18  3  0
 12 19  1  0
  6 20  1  0
 20  2  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23  2  1  0
 23 24  1  1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14177

> <plate>
PLATE 002

> <well>
F8

> <supplier_cmpd_name>
Trilostane

> <ctcr_id>
7130

> <supplier_cmpd_id>
T1473

> <smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=C(C[C@]35C)C#N)O)[C@@H]1CC[C@@H]2O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Trilostane,13647-35-3,13647353,Modrenal,Vetoryl,Modrastane,Trilostanum,Trilostano,Win-24540,Win24540,UNII-L0FPV48Q5R,UNIIL0FPV48Q5R,"WIN 24,540",CHEBI:32260,L0FPV48Q5R,MFCD00199295,DSSTox_CID_3706,DS
SToxCID3706,DSSTox-CID-3706,"DSSTox CID 3706","(4alpha,5alpha,17beta)-3,17-dihydroxy-4,5-epoxyandrost-2-ene-2-carbonitrile","(4alpha,5alpha,17beta)3,17dihydroxy4,5epoxyandrost2ene2carbonitrile",Andr,S
1404}

> <pdid>
PD001468

> <targets>
{Dehydrogenase}

> <classes>
{}

> <pubchem_cids>
{656583}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 41 45  0  0  0  0            999 V2000
   -2.5894   -3.9005    0.0000 C   0  0
   -1.1671   -4.3770    0.0000 C   0  0
   -0.0420   -3.3837    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    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
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
    5.2276   -3.3960    0.0000 C   0  0
    6.3483   -4.3930    0.0000 O   0  0
    5.5312   -1.9263    0.0000 O   0  0
    6.9557   -1.4535    0.0000 C   0  0
    7.2593    0.0163    0.0000 C   0  0
    8.6205    0.6156    0.0000 C   0  0
    9.9209   -0.1321    0.0000 C   0  0
    8.4522    2.1061    0.0000 O   0  0
    6.9826    2.4066    0.0000 C   0  0
    6.3619    3.7722    0.0000 O   0  0
    6.2426    1.1018    0.0000 O   0  0
    4.2136   -6.5081    0.0000 C   0  0
    5.7059   -6.3560    0.0000 C   0  0
    5.0916   -7.7242    0.0000 C   0  0
    3.5996   -7.8766    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  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
  7 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 31  1  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14178

> <plate>
PLATE 002

> <well>
F9

> <supplier_cmpd_name>
Benicar

> <ctcr_id>
6021

> <supplier_cmpd_id>
T1518

> <smiles>
CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCC5=C(C)OC(=O)O5)C(C)(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC-758924,NSC758924,"Olmesartan medoxomil",144689-63-4,144689634,Benicar,Olmetec,CS-866,CS866,"Cs 866",UNII-6M97XTV3HD,UNII6M97XTV3HD,C29H30N6O6,6M97XTV3HD,NCGC00095136-01,NCGC0009513601,Benevas,Ols
ertain,Olvance,"Benicar (TN)","Olmetec (TN)",SR-05000001987,SR05000001987,votume,Openvas,CS-866DM,CS866DM,T1518,1505205,Prestw-1190,"OLMESARTAN MEDOXOMIL",Olmesartan}

> <pdid>

> <targets>
{}

> <classes>
{antihypertensive,"Angiotensin II inhibitor prodrug"}

> <pubchem_cids>
{130881}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 47 46  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0  1  0  0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 C   0  0  2  0  0  0
   -3.9056    5.2465    0.0000 N   0  0
   -2.6109    7.4996    0.0000 C   0  0  1  0  0  0
   -1.3132    8.2519    0.0000 O   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -3.9149    9.7490    0.0000 C   0  0  1  0  0  0
   -2.6180   10.5043    0.0000 C   0  0
   -2.6227   12.0043    0.0000 C   0  0
   -1.3163    9.7588    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -6.5134    9.7452    0.0000 O   0  0
   -5.2188   11.9983    0.0000 N   0  0
   -6.5196   12.7469    0.0000 C   0  0
   -6.5227   14.2477    0.0000 C   0  0
   -5.2222   13.5002    0.0000 C   0  0
   -5.2250   15.0000    0.0000 C   0  0
   -7.8235   14.9963    0.0000 C   0  0
   -9.1213   14.2440    0.0000 N   0  0
   -7.8266   16.4963    0.0000 O   0  0
   -2.6039    2.9994    0.0000 C   0  0
   -3.9032    3.7490    0.0000 C   0  0
   -2.6039    1.4994    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   12.8990    8.2488    0.0000 O   0  0
   12.8990    6.7488    0.0000 C   0  0
   11.5997    5.9993    0.0000 O   0  0
   14.1990    5.9988    0.0000 C   0  0
   15.4989    6.7488    0.0000 C   0  0
   16.7989    5.9988    0.0000 C   0  0
   16.7989    4.4988    0.0000 O   0  0
   18.0982    6.7484    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
  9 35  2  0
 35 36  1  0
 36 37  2  0
 37  7  1  0
 37 38  1  0
 38 39  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14179

> <plate>
PLATE 002

> <well>
F10

> <supplier_cmpd_name>
Aliskiren hemifumarate

> <ctcr_id>
4084

> <supplier_cmpd_id>
T1520

> <smiles>
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Aliskiren fumarate",173334-58-2,173334582,"173334-58-2 (hemifumarate)","173334582 (hemifumarate)",1196835-68-3,1196835683,MFCD27756642,173334-57-1,173334571,CHEMBL1667,MLS006010401,HMS3264I19,Pharma
kon1600-01505710,Pharmakon160001505710,NSC759185,AKOS025149418,CCG-213555,CCG213555,NE31131,NSC-759185,"Aliskiren hemifum",T1520,1505710,"Aliskiren hemifumarate","ALISKIREN HEMIFUMARATE"}

> <pdid>

> <targets>
{}

> <classes>
{"renin inhibitor"}

> <pubchem_cids>
{9939627}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 24 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
   -2.5981   -1.5000    0.0000 C   0  0  2  0  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
   -5.1962   -1.5000    0.0000 C   0  0  1  0  0  0
   -5.1961   -3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -6.6088   -3.4865    0.0000 C   0  0  2  0  0  0
   -7.4982   -2.2786    0.0000 C   0  0
   -6.6243   -1.0595    0.0000 C   0  0
   -7.0506   -4.9180    0.0000 O   0  0
   -6.0312   -6.0183    0.0000 C   0  0
   -5.3399   -4.4931    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8912    5.2570    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10  4  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7 14  1  1
 12 15  1  0
 15 16  1  0
 16 17  1  0
 11 17  1  1
 15 18  1  1
 18 19  1  0
 12 20  1  1
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14180

> <plate>
PLATE 002

> <well>
F11

> <supplier_cmpd_name>
Promestriene

> <ctcr_id>
12260

> <supplier_cmpd_id>
T1536

> <smiles>
c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC)C)OCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Promestriene,39219-28-8,39219288,"3-Propoxy-17beta-methoxy-1,3,5(10)-estratriene","3Propoxy17betamethoxy1,3,5(10)estratriene",UNII-GXM4PER6WZ,UNIIGXM4PER6WZ,GXM4PER6WZ,Promestriano,Promestrienum,"Est
ra-1,3,5(10)-triene, 17-methoxy-3-propoxy-, (17b)-","Estra1,3,5(10)triene, 17methoxy3propoxy, (17b)","Promestriene (INN:DCF)","Promestrienum (INN-Latin)","Promestrienum (INNLatin)",Prome,T1536}

> <pdid>
PD055666

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{9883915}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14181

> <plate>
PLATE 002

> <well>
G2

> <supplier_cmpd_name>
Drospirenone

> <ctcr_id>
1803

> <supplier_cmpd_id>
T1541

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 34 38  0  0  0  0            999 V2000
    4.4991   -8.4771    0.0000 O   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.3452   -0.0184    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3506   -2.2538    0.0000 C   0  0
    7.3506   -3.3718    0.0000 C   0  0
    6.8824   -4.7969    0.0000 C   0  0
    7.8807   -5.9176    0.0000 O   0  0
    7.4102   -7.3427    0.0000 C   0  0
    8.4085   -8.4634    0.0000 C   0  0
    7.9380   -9.8886    0.0000 N   0  0
    8.9341  -11.0101    0.0000 C   0  0
    8.4610  -12.4335    0.0000 C   0  0
    6.9917  -12.7355    0.0000 C   0  0
    5.9956  -11.6141    0.0000 C   0  0
    6.4687  -10.1906    0.0000 C   0  0
    5.4142   -5.1039    0.0000 C   0  0
    4.4141   -3.9859    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17  8  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 23 33  1  0
 33 34  2  0
 34 20  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14182

> <plate>
PLATE 002

> <well>
G3

> <supplier_cmpd_name>
Raloxifene hydrochloride

> <ctcr_id>
4185

> <supplier_cmpd_id>
T1549

> <smiles>
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4

> <pd_targets>
{ESR1,MAPT,FFP,ALOX15,TP53,UBE2N,ESR2,LMNA,ALDH1A1,AMPC,NPSR1,FTL,HTT,LEF,BLM,NFO,NS1,HSD17B10,RORC,PMP22,GMNN,KMT2A,CYP3A4,HLA-A,MEN1,AOX1,PLD1,CYP2D6,ADRA1A,C5,CYP2C19,CYP2C9,NFKB1,HTR1B,GPER1,EBP,T
HPO,SIGMAR1,ERG2,TSHR,CHRM1,PLD2,ADRA1B,RECQL,NR1H4,HTR2B,ADRA2B,DRD3,TACR2,MTOR,SLC6A3,OPRD1,FYN,SLC6A4,NR1I2,ACHE,ADRA1D,OPRK1,OPRM1,HTR2C,ADRA2A,ADRA2C,HTR2A,SLC6A2,DRD2,HTR6,ADORA2A}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein",Enzyme,"Other nuclear protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Surface antigen","Secreted protein",Transporter,"Nuc
lear receptor",Transferase,Oxidoreductase,Aminoacyltransferase,Hydrolase,"Family A G protein-coupled receptor",Protease,Reader,"Cytochrome P450",Isomerase,Kinase,"Electrochemical transporter","Nuclear
 hormone receptor subfamily 3","Peptide receptor (family A GPCR)","Metallo protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Cytochrome P450 family 3","Cytochrome P450 family 2","Small mol
ecule receptor (family A GPCR)","Cysteine protease","Protein Kinase","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group A","Short peptide receptor (family A GPCR)","Metal
lo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 2C","Cysteine protease CA clan
","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group H","Atypical protein kinase group","SLC06 neurotransmitter transporter family","TK pr
otein kinase group","Nuclear hormone receptor subfamily 1 group I","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamil
y 3 group A member 2","Neuropeptide receptor","Metallo protease M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 2D6","Adrenergic receptor","C
ytochrome P450 2C19","Cytochrome P450 2C9","Cysteine protease C1A family","Serotonin receptor","Steroid-like ligand receptor","Acetylcholine receptor","Nuclear hormone receptor subfamily 1 group H mem
ber 4","Dopamine receptor","Neurokinin receptor","Atypical protein kinase PIKK family","Opioid receptor","Tyrosine protein kinase Src family","Nuclear hormone receptor subfamily 1 group I member 2","A
denosine receptor","Atypical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","Chromatin modifying enzymes","Cytochrome P450","Glycerophosphol
ipid turnover","Sigma receptors","Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Catalytic receptors","Acetylcholine turnover","Steroid hormone receptors",Lipoxygenases,"Neuropeptide S re
ceptor","1F. Retinoic acid-related orphans","2.1.1.43 Histone methyltransferases (HMTs)","CYP3 family","Phosphatidylcholine-specific phospholipase D","CYP2 family: drug metabolising subset",Adrenocept
ors,"5-Hydroxytryptamine receptors","G protein-coupled estrogen receptor","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","1H. Liver X receptor-like receptors","Dopamine recept
ors","Tachykinin receptors",Atypical,"SLC6 neurotransmitter transporter family","Opioid receptors","Receptor kinases","1I. Vitamin D receptor-like receptors","Adenosine receptors","3A. Estrogen recept
ors","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Monoamine transporter subfamily","TK: Tyrosine kinase","FRAP subfamily","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,"Cell Cycle","Immune System","Signal Transduction",Disease,"Vesicle-mediated transport","DNA Repair","Developmental Biology",Hemostasis,
"Metabolism of proteins","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Cell Cycle Checkpoints","Innate Immune System","Intracellular signaling by se
cond messengers",Mitotic,"Biological oxidations","Infectious disease","Membrane Trafficking","DNA Double-Strand Break Repair","Metabolism of amino acids and derivatives","Nervous system development","
Adaptive Immune System","Metabolism of vitamins and cofactors","Signaling by GPCR","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Disorders of transmembrane t
ransporters","Post-translational protein modification","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving media
tors (SPMs)","G1/S DNA Damage Checkpoints","Toll-like Receptor Cascades","PIP3 activates AKT signaling","M Phase","Phase I - Functionalization of compounds","Leishmania infection","trans-Golgi Network
 Vesicle Budding","Uptake and actions of bacterial toxins","Homology Directed Repair","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G
1 phase and G1/S transition","Class I MHC mediated antigen processing & presentation","Metabolism of water-soluble vitamins and cofactors","Phospholipid metabolism","GPCR ligand binding","Signaling by
 Interleukins","Metabolism of steroids","Platelet Aggregation (Plug Formation)","SARS-CoV Infections","SLC transporter disorders","HIV Infection","Neurotransmitter clearance",SUMOylation,"GPCR downstr
eam signalling","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Toll Like Re
ceptor 4 (TLR4) Cascade","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Ethanol oxidation","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenes
is","Transcriptional Regulation by MECP2","Uptake and function of anthrax toxins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","G
1/S Transition","Biosynthesis of DHA-derived SPMs","Antigen processing-Cross presentation","Vitamins B6 activation to pyridoxal phosphate","Glycerophospholipid biosynthesis","Cytochrome P450 - arrange
d by substrate type","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Cholesterol biosynthesis","Potential therapeutics for SARS","Bile acid and bile salt metabolism","Transcri
ptional Regulation by TP53","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Host Interactions of HIV factors","Serotonin clearance from the synaptic cleft","SUMO E3 ligases SUMOylat
e target proteins","G alpha (i) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","RUNX1 regulates estrogen receptor mediated transcription","Post NMDA receptor activation even
ts","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","MyD88-independent TLR4 cascade",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic Anaphase","Anti-inflammatory respons
e favouring Leishmania parasite infection","Regulation of MECP2 expression and activity","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Activation o
f the pre-replicative complex","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Biosynthesis of maresins","Endosomal/Vacuolar pathway","Synthesis of PA",Xenobio
tics,"Amine ligand-binding receptors","Peptide ligand-binding receptors","Interleukin-1 signaling","Cholesterol biosynthesis via desmosterol","Synthesis of bile acids and bile salts","Regulation of TP
53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","SUMOylation of intracellular receptors","Synthesis of PC","MECP2 regulates neuronal receptors and channels","Opioid Signal
ling","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear Envelope (NE) Reassembl
y","ADORA2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","CYP2E1 reactions",Adrenoceptors,"MAP3K8 (TPL2)-dependent 
MAPK1/3 activation","Serotonin receptors","Muscarinic acetylcholine receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Dopamine receptors","Tachykinin receptors bind tachyk
inins","Regulation of TP53 Expression and Degradation","Nef and signal transduction","G-protein activation","Autodegradation of the E3 ubiquitin ligase COP1","IKK complex recruitment mediated by RIP1"
,"Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor antagonist","selective estrogen receptor modulator (SERM)"}

> <synonyms>
{raloxifene,84449-90-1,84449901,Keoxifene,Evista,"Raloxifenum (Latin)","Raloxifeno (Spanish)",Raloxifenum,Raloxifeno,"LY 139481",LY-139481,LY139481,UNII-YX9162EO3I,UNIIYX9162EO3I,Optruma,CHEMBL81,"Keo
xifene; LY 139481;",CHEBI:8772,YX9162EO3I,RAL,"Raloxifene (INN:BAN)",T1549,747974,"NSC 747974","Raloxifene hydrochloride",Raloxifene}

> <pdid>
PD004108

> <targets>
{}

> <classes>
{SERM}

> <pubchem_cids>
{5035}

$$$$
TargetMol_L2400_Endocrinology hormones 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  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14183

> <plate>
PLATE 002

> <well>
G4

> <supplier_cmpd_name>
Prednisolone

> <ctcr_id>
6578

> <supplier_cmpd_id>
T1560

> <smiles>
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <pd_targets>
{NR3C1,AR,NR3C2,ADAM17,GPBAR1,PGR,SERPINA6,ABCB11,FABP1,IL6,GLUL}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Secreted protein",Transporter,"Auxiliary transport protein","Nuclear receptor",Protease,"Family A G protein-coupled receptor","Primary active transp
orter","Fatty acid binding protein family",Ligase,"Nuclear hormone receptor subfamily 3","Metallo protease","Small molecule receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor s
ubfamily 3 group C","Metallo protease MAM clan","Lipid-like ligand receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamil
y 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 2","Metallo protease M12B subfamily","Steroid-like ligand receptor","Nuclear hormone receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Peptidases and proteinases","G protein-coupled receptors","ATP-binding cassette transporter family","Fatty acid-bin
ding proteins","Steroid hormone receptors","MA: Metallo (M) Peptidases","Bile acid receptor","ABCB subfamily","3C. 3-Ketosteroid receptors","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Disease,Metabolism,"Neuronal System","RNA Polymerase II Transcription","Post-translational protein modification","Infectious disease","Metab
olism of lipids","Transmission across Chemical Synapses","Generic Transcription Pathway",SUMOylation,"Leishmania infection","Metabolism of steroids","Regulation of lipid metabolism by PPARalpha","Neur
otransmitter uptake and metabolism In glial cells","FOXO-mediated transcription","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Leishmania parasite growth and survi
val","Metabolism of steroid hormones","Bile acid and bile salt metabolism","PPARA activates gene expression","Astrocytic Glutamate-Glutamine Uptake And Metabolism","FOXO-mediated transcription of oxid
ative stress","metabolic and neuronal genes","RUNX2 regulates bone development","SUMOylation of intracellular receptors","Anti-inflammatory response favouring Leishmania parasite infection","Glucocort
icoid biosynthesis","Synthesis of bile acids and bile salts","RUNX2 regulates osteoblast differentiation","CD163 mediating an anti-inflammatory response","ADORA2B mediated anti-inflammatory cytokines 
production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{NR3C1,NR3C2,SERPINA6}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW27,prednisolone,50-24-8,50248,Metacortandralone,Hydroretrocortine,Predonine,Delta-Cortef,DeltaCortef,Deltacortril,Meticortelone,Deltahydrocortisone,Prenolone,Hydroretrocortin,PRDL,Deltacortenol,
Hydrodeltalone,Hydrodeltisone,Codelcortone,Cortalone,Cotogesic,Decapred,SAM002264639,Prestw-274,CPD000718761,Prednisolone}

> <pdid>
PD001791

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5755}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 26  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  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.4266    1.7302    0.0000 C   0  0  1  0  0  0
   -3.8884    1.4020    0.0000 C   0  0  2  0  0  0
   -4.9044    2.5055    0.0000 C   0  0
   -4.3365   -0.0295    0.0000 O   0  0
   -1.8253    3.1044    0.0000 C   0  0
   -0.3326    2.9571    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6640    0.1279    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
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0  1  0  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
    6.4952   -3.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  5  9  1  1
  9 10  1  0
  3 10  1  1
  4 11  1  0
 11 12  1  0
  1 12  1  1
  4 13  1  1
  2 14  1  6
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  1  1  0
 21 16  1  0
 21 22  1  1
 18 23  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14184

> <plate>
PLATE 002

> <well>
G5

> <supplier_cmpd_name>
5Beta-Pregnane-3Alpha,20alpha-Diol

> <ctcr_id>
12280

> <supplier_cmpd_id>
T1688

> <smiles>
[C@@H]12[C@H]([C@H]3[C@@]([C@@H]([C@H](C)O)CC3)(CC1)C)CC[C@@H]1C[C@@H](CC[C@]21C)O

> <pd_targets>
{LMNA,GPBAR1}

> <pathway_gtopdb>
{"Other nuclear protein","Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Steroid-like ligand receptor"
}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Bile acid receptor"}

> <pathway_reactome>
{"Cell Cycle",Disease,Mitotic,"Infectious disease","M Phase","Leishmania infection","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Mitotic Anaphase","Anti-inflammatory res
ponse favouring Leishmania parasite infection","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BETAPREGNANE3ALPH,pregnanediol,80-92-2,80922,Pregnandiol,"5beta-Pregnane-3alpha,20alpha-diol","5betaPregnane3alpha,20alphadiol",UNII-JR3JD1Y22C,UNIIJR3JD1Y22C,JR3JD1Y22C,"Pregnane-3,20-diol, (3a,5b,2
0S)-","Pregnane3,20diol, (3a,5b,20S)",CHEBI:8387,"NSC 1612","5.beta.-Pregnane,20.alpha.-dihydroxy-","5.beta.Pregnane,20.alpha.dihydroxy","Pregnandiol (JAN)",Pregnane-3,Pregnane3,(3.alp,T1688,"5Beta-Pr
egnane-3Alpha,20alpha-Diol"}

> <pdid>
PD014487

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{219833}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 15 15  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
   -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
   -6.4983    0.7413    0.0000 O   0  0
   -5.2029    2.9932    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  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
  8 14  1  0
 14 15  2  0
 15  3  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14185

> <plate>
PLATE 002

> <well>
G6

> <supplier_cmpd_name>
3,4-Dimethoxyhydrocinnamic acid

> <ctcr_id>
13616

> <supplier_cmpd_id>
T1692

> <smiles>
COc1c(OC)cc(CCC(=O)O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2107702,"3-(3,4-Dimethoxyphenyl)propionic acid","3(3,4Dimethoxyphenyl)propionic acid","3-(3,4-Dimethoxyphenyl)propanoic acid","3(3,4Dimethoxyphenyl)propanoic acid","3,4-Dimethoxyhydrocinnamic acid","
3,4Dimethoxyhydrocinnamic acid","Benzenepropanoic acid, 3,4-dimethoxy-","Benzenepropanoic acid, 3,4dimethoxy",MFCD00002774,UNII-6XO32ZSP1D,UNII6XO32ZSP1D,6XO32ZSP1D,"3-(3,4-Dimethoxyphenyl)-propionic 
acid",3-(3,3(3,4-,4,T1692}

> <pdid>
PD006880

> <targets>
{Aromatase}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{75019}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 28  0  0  1  0            999 V2000
   11.5093   -5.2498    0.0000 Cl  0  5
    3.8976   -0.7465    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  1  0  0  0
    2.6028   -2.9995    0.0000 N   0  0
    3.9036   -3.7481    0.0000 C   0  0
    3.9065   -5.2490    0.0000 C   0  0
    5.2073   -5.9976    0.0000 C   0  0
    5.2103   -7.4984    0.0000 C   0  0
    6.5093   -8.2486    0.0000 C   0  0
    6.5092   -9.7486    0.0000 C   0  0
    5.2101  -10.4985    0.0000 C   0  0
    3.9111   -9.7485    0.0000 C   0  0
    3.9112   -8.2485    0.0000 C   0  0
    2.6113  -10.4988    0.0000 C   0  0
    2.6103  -11.9988    0.0000 F   0  0
    1.3126   -9.7483    0.0000 F   0  0
    1.3119  -11.2481    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -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
    9.0093   -5.2498    0.0000 H   0  3
  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  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
 14 17  1  0
  3 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
M  CHG  2   1  -1  28   1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14186

> <plate>
PLATE 002

> <well>
G7

> <supplier_cmpd_name>
Cinacalcet hydrochloride

> <ctcr_id>
7570

> <supplier_cmpd_id>
T2406

> <smiles>
[Cl-].C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23.[H+]

> <pd_targets>
{FFP,HTT,GRM5,CYP2D6,CASR,RORC,GLRA1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Ion channel",Transferase,"Family C G protein-coupled receptor","Cytochrome P450","Nuclear receptor","Ligand-gated ion channel
","Small molecule receptor (family C GPCR)","Cytochrome P450 family 2","Ion receptor (family C GPCR)","Nuclear hormone receptor subfamily 1","Glycine receptor","Neurotransmitter receptor (family C GPC
R)","Cytochrome P450 family 2D","Calcium sensing receptor","Nuclear hormone receptor subfamily 1 group F","Metabotropic glutamate receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 
group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Ligand-gated ion channels","Metabotropic glutamate receptors","CYP2 family: drug metaboli
sing subset","Calcium-sensing receptor","1F. Retinoic acid-related orphans","Glycine receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Metabolism,"Neuronal System","RNA Polymerase II Transcription","Signaling by GPCR","Biological oxidations","Transmission across Chemical Synaps
es","Generic Transcription Pathway","GPCR downstream signalling","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Transcriptional Regulatio
n by MECP2","G alpha (q) signalling events","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","Transcriptional regulation by RUNX3","Regulation of MECP2 expression and act
ivity",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","CYP2E1 reactions"}

> <broad_targets>
{CASR}

> <broad_moa>
{"calcium channel activator"}

> <synonyms>
{SCHEMBL133710,AKOS025117442,"Cinacalcet hydrochloride",364782-34-3,364782343,"Cinacalcet HCl",Sensipar,Mimpara,Regpara,"AMG073 HCl","Cinacalcet (hydrochloride)",UNII-1K860WSG25,UNII1K860WSG25,"AMG 07
3","AMG-073 HCl (Cinacalcet hydrochloride)","AMG073 HCl (Cinacalcet hydrochloride)",CHEBI:48391,1K860WSG25,Parareg,S1260}

> <pdid>
PD009594

> <targets>
{CaSR}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{57504192,156418}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 72 75  0  0  1  0            999 V2000
  -11.8722    2.7868    0.0000 N   0  0
  -11.5639    4.2548    0.0000 C   0  0
  -12.6814    5.2554    0.0000 O   0  0
  -10.1375    4.7217    0.0000 C   0  0
   -9.0194    3.7206    0.0000 N   0  0
   -7.5931    4.1874    0.0000 C   0  0
   -7.2848    5.6554    0.0000 O   0  0
   -6.4749    3.1863    0.0000 C   0  0  1  0  0  0
   -5.0486    3.6531    0.0000 N   0  0
   -3.9304    2.6520    0.0000 C   0  0
   -4.2387    1.1840    0.0000 O   0  0
   -2.5066    3.1180    0.0000 C   0  0  2  0  0  0
   -2.0381    4.5429    0.0000 C   0  0
   -0.5381    4.5377    0.0000 C   0  0
   -0.0795    3.1095    0.0000 C   0  0
   -1.2961    2.2539    0.0000 N   0  0
   -1.2982    0.7531    0.0000 C   0  0
   -2.5985    0.0054    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.5989   -1.4998    0.0000 O   0  0
    1.3000   -3.7500    0.0000 C   0  0  1  0  0  0
    2.6000   -4.5000    0.0000 N   0  0
    3.9000   -3.7500    0.0000 C   0  0
    3.9000   -2.2500    0.0000 O   0  0
    5.2000   -4.5000    0.0000 C   0  0  2  0  0  0
    5.1969   -6.0008    0.0000 C   0  0
    3.8961   -6.7494    0.0000 C   0  0
    3.8930   -8.2502    0.0000 C   0  0
    2.5929   -8.9984    0.0000 O   0  0
    5.1907   -9.0025    0.0000 N   0  0
    6.5000   -3.7500    0.0000 N   0  0
    6.5000   -2.2500    0.0000 C   0  0
    5.2011   -1.4998    0.0000 O   0  0
    7.8000   -1.5000    0.0000 C   0  0  2  0  0  0
    9.0982   -2.2531    0.0000 C   0  0
    9.0961   -3.7539    0.0000 C   0  0
   10.3925   -4.5085    0.0000 C   0  0
   10.3873   -6.0085    0.0000 C   0  0
    9.0856   -6.7540    0.0000 C   0  0
    7.7892   -5.9995    0.0000 C   0  0
    7.7944   -4.4995    0.0000 C   0  0
    7.8000    0.0000    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    5.2011   -0.0002    0.0000 O   0  0
    6.5000    2.2500    0.0000 C   0  0  1  0  0  0
    5.2000    3.0000    0.0000 N   0  0
    5.2000    4.5000    0.0000 C   0  0
    6.4989    5.2502    0.0000 O   0  0
    3.9000    5.2500    0.0000 C   0  0  2  0  0  0
    2.6000    4.5000    0.0000 C   0  0
    2.6000    3.0000    0.0000 S   0  0
    1.3000    2.2500    0.0000 S   0  0
    1.3000    0.7500    0.0000 C   0  0
    3.9000    6.7500    0.0000 N   0  0
    7.8013    2.9978    0.0000 C   0  0
    9.1000    2.2455    0.0000 C   0  0
   10.4017    2.9910    0.0000 C   0  0
   11.6981    2.2365    0.0000 C   0  0
   11.6929    0.7365    0.0000 C   0  0
   10.3913   -0.0090    0.0000 C   0  0
    9.0949    0.7454    0.0000 C   0  0
   -0.0013   -4.4978    0.0000 C   0  0
   -1.3000   -3.7455    0.0000 C   0  0
   -2.6005   -4.4928    0.0000 O   0  0
   -1.2974   -2.2455    0.0000 N   0  0
   -6.7864    1.7181    0.0000 C   0  0
   -8.2132    1.2528    0.0000 C   0  0
   -8.5247   -0.2153    0.0000 C   0  0
   -9.9516   -0.6806    0.0000 C   0  0
  -10.2628   -2.1479    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  2  0
  6  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  2  0
 12 10  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 19 17  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  1
 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 38  1  0
 36 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 19  1  0
 51 56  1  6
 47 57  1  1
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 58  1  0
 23 64  1  1
 64 65  1  0
 65 66  2  0
 65 67  1  0
  8 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14187

> <plate>
PLATE 002

> <well>
G8

> <supplier_cmpd_name>
Felypressin

> <ctcr_id>
13681

> <supplier_cmpd_id>
T2568

> <smiles>
NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CSSC1)N)Cc1ccccc1)CC(=O)N)CCCCN

> <pd_targets>
{AVPR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Vasopressin and oxytocin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Vasopressin and oxytocin receptors"}

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

> <broad_targets>
{}

> <broad_moa>
{"vasopressin receptor agonist"}

> <synonyms>
{FELYPRESSIN,PLV-2,PLV2,Felypressine,Felypressinum,2-(L-Phenylalanine)-8-L-lysinevasopressin,2(LPhenylalanine)8Llysinevasopressin,56-59-7,56597,Felipresina,UNII-17N2918V6G,UNII17N2918V6G,Phe(2)-Lys(8)
-vasopressin,Phe(2)Lys(8)vasopressin,CHEBI:60564,17N2918V6G,"Felipresina (INN-Spanish)","Felipresina (INNSpanish)","Felypressine (INN-French)","Felypressine (INNFrench)",T2568,Felypressin}

> <pdid>
PD010238

> <targets>
{"vasopressin receptor 1a"}

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

> <pubchem_cids>
{14257662}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 45 50  0  0  0  0            999 V2000
    4.8086   -5.7146    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    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
   -2.6003   -1.4978    0.0000 C   0  0
   -2.6029   -2.9978    0.0000 O   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 C   0  0
   -6.4990   -0.7410    0.0000 O   0  0
   -7.8003   -1.4887    0.0000 C   0  0
   -7.8029   -2.9887    0.0000 O   0  0
   -9.0990   -0.7365    0.0000 O   0  0
  -10.4003   -1.4842    0.0000 C   0  0
  -11.6994   -0.7342    0.0000 C   0  0
  -12.9984   -1.4842    0.0000 C   0  0
  -12.9984   -2.9842    0.0000 C   0  0
  -11.6994   -3.7342    0.0000 C   0  0
  -10.4004   -2.9843    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
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.1815   -9.7846    0.0000 C   0  0
    2.6502  -10.0894    0.0000 C   0  0
    3.1207  -11.5137    0.0000 C   0  0
    2.1224  -12.6333    0.0000 C   0  0
    0.6537  -12.3286    0.0000 C   0  0
    0.1832  -10.9042    0.0000 C   0  0
   -1.2862  -10.5994    0.0000 C   0  0
   -1.8838   -9.2375    0.0000 N   0  0
   -3.3745   -9.4039    0.0000 N   0  0
   -3.6769  -10.8731    0.0000 N   0  0
   -2.3731  -11.6147    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 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 10 26  2  0
 26  6  1  0
 26 27  1  0
 27  4  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
 32 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 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 41  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14188

> <plate>
PLATE 002

> <well>
G9

> <supplier_cmpd_name>
Candesartan Cilexetil

> <ctcr_id>
4446

> <supplier_cmpd_id>
T2400

> <smiles>
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc4ccc(cc4)c5ccccc5c6[nH]nnn6

> <pd_targets>
{RORC,POLK,RECQL,AGTR1,ALOX15,HBB,HPGD,TP53,POLI,HSD17B10,KDM4E,MAPK1,CYP3A4,POLH,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Secreted protein","Epigenetic regulator",Transporter,"Nuclear receptor","Family A G protein-coupled receptor",Protease,Oxidoreductase,Transferase,Er
aser,Kinase,"Cytochrome P450","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cysteine protease","Lysine demethylase","Protein Kinase","Cytochr
ome P450 family 3","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Cysteine protease CA clan","Jumonji domain-containing",
"CMGC protein kinase group","Cytochrome P450 family 3A","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 1 group F member 3","Angiotensin receptor","C
ysteine protease C1A family","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Cytochrome P450","SLC superfamily 
of solute carriers","1F. Retinoic acid-related orphans","Angiotensin receptors",Lipoxygenases,"Prostaglandin synthases","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families"
,"CYP3 family","SLCO family of organic anion transporting polypeptides","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","DNA Repair","Signal Transduction",Metabolism,"Immune System","Cell Cycle","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Signaling by GPCR","Me
tabolism of lipids","Innate Immune System","Cell Cycle Checkpoints","DNA Damage Bypass","Metabolism of amino acids and derivatives","Generic Transcription Pathway","Homology Directed Repair","GPCR lig
and binding","Biosynthesis of specialized proresolving mediators (SPMs)","Neutrophil degranulation","G1/S DNA Damage Checkpoints","Translesion synthesis by Y family DNA polymerases bypasses lesions on
 DNA template","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Metabolism of steroids","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single
 Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Termination of transle
sion DNA synthesis","Toll Like Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","Peptid
e ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Biosynthesis of mare
sins","Recycling of bile acids and salts","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>
.

> <broad_moa>
.

> <synonyms>
{AKOS015894954,"Candesartan cilexetil",145040-37-5,145040375,Atacand,TCV-116,TCV116,Amias,Parapres,Kenzen,candesartancilexetil,"CANDESARTAN CILEXTIL","TCV 116",C33H34N6O6,CHEMBL1014,CHEBI:3348,"TCY 11
6",MFCD00871371,"Candesartan cilexetil (",1504261}

> <pdid>
PD001206

> <targets>
{}

> <classes>
{"angiotensin 1 receptor antagonist"}

> <pubchem_cids>
{2540}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 35  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 14  1  0
 20 21  1  6
 20 22  1  0
 22 11  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27  6  1  0
 27 10  1  0
 27 28  1  6
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14189

> <plate>
PLATE 002

> <well>
G10

> <supplier_cmpd_name>
Clobetasol propionate

> <ctcr_id>
6451

> <supplier_cmpd_id>
T1561

> <smiles>
CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl

> <pd_targets>
{MAPT,NPSR1,RORC,CYP3A5,AMPC,AR,NR3C1,PGR,ABCB11,LMNA,CYP3A4,ANXA1,NR3C2}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor","Transcription factor",Enzyme,Transporter,"Other nuclear protein","Ion channel","Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450
",Hydrolase,"Primary active transporter",Protease,"Other ion channel","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Nuclear hormone receptor sub
family 3","ATP-binding cassette","Cysteine protease",Annexin,"Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone recept
or subfamily 3 group C","ABCB subfamily","Cysteine protease CA clan","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A5","Nuclear hormone receptor sub
family 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear
 hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","Neuropeptide S receptor","1F. Retinoic acid-relat
ed orphans","CYP3 family","Steroid hormone receptors","ABCB subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Neuronal System",Disease,"Gene expression (Transcription)",Metabolism,"Cell Cycle","Signal Transduction","Metabolism of proteins","Transmission across Chemical Synapses","Infectious disease","RNA Po
lymerase II Transcription","Biological oxidations","Metabolism of lipids",Mitotic,"Signaling by GPCR","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal tran
smission","Leishmania infection","Generic Transcription Pathway","Phase I - Functionalization of compounds","Metabolism of steroids","M Phase","Biosynthesis of specialized proresolving mediators (SPMs
)","GPCR ligand binding",SUMOylation,"Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged 
by substrate type","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Class A
/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates 
Immune Response and Cell Migration",Xenobiotics,"RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of bile acids and bile sa
lts","Mitotic Anaphase","Biosynthesis of maresins","Peptide ligand-binding receptors","SUMOylation of intracellular receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflamma
tory cytokines production","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of mares
in-like SPMs","Formyl peptide receptors bind formyl peptides and many other ligands","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW78,"CLOBETASOL PROPIONATE",25122-46-7,25122467,"Clobetasol 17-propionate","Clobetasol 17propionate",Clobex,Dermovate,Temovate,"Clobestasol propionate","clobetasol 17-propanoate","clobetasol 17pr
opanoate","GR 2/925","CCI 4725",MLS000028708,Embeline,UNII-779619577M,UNII779619577M,"Embeline E",SMR000058745,Clobesol,CHEBI:314,SAM002564250,Prestw-781,CPD000058745,"Clobetasol propionate"}

> <pdid>
PD000810

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{32798}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 39 44  0  0  0  0            999 V2000
    4.8086   -5.7146    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 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 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.1815   -9.7846    0.0000 C   0  0
    2.6502  -10.0894    0.0000 C   0  0
    3.1207  -11.5137    0.0000 C   0  0
    2.1224  -12.6333    0.0000 C   0  0
    0.6537  -12.3286    0.0000 C   0  0
    0.1832  -10.9042    0.0000 C   0  0
   -1.2869  -10.6024    0.0000 C   0  0
   -1.7599   -9.1790    0.0000 O   0  0
   -2.2836  -11.7235    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -4.9539    1.9899    0.0000 C   0  0
   -6.4539    1.9875    0.0000 C   0  0
   -7.2060    3.2854    0.0000 C   0  0
   -6.4580    4.5856    0.0000 C   0  0
   -4.9580    4.5880    0.0000 C   0  0
   -4.2060    3.2901    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6200    3.9799    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 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13  4  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 10 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 30  1  0
 38 39  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14190

> <plate>
PLATE 002

> <well>
G11

> <supplier_cmpd_name>
Telmisartan

> <ctcr_id>
6179

> <supplier_cmpd_id>
T1570

> <smiles>
CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C

> <pd_targets>
{PPARG,AGTR1,HSD17B10,CYP3A4,CYP2J2,CYP2C9,AGTR2,AGTR1A,AGTR1B,KDM4E,ACE,ABCB11,ALDH1A1,NPSR1,MAPK1,GLRA1,SLCO1B3,SLCO1B1,SLC47A1,ABCC3,ABCC4}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Epigenetic regulator",Transporter,"Ion channel","Nuclear receptor","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Eraser,Pro
tease,"Primary active transporter",Kinase,"Ligand-gated ion channel","Electrochemical transporter","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 3",
"Cytochrome P450 family 2","Lysine demethylase","Metallo protease","ATP-binding cassette","Protein Kinase","Glycine receptor","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1
 group C","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Jumonji domain-containing","Metallo protease MAE clan","ABCB subfamily","CMGC protein kinase
 group","SLC21/SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","Nuclear hormone receptor subfamily 1 group C membe
r 3","Angiotensin receptor","Cytochrome P450 3A4","Cytochrome P450 2C9","Metallo protease M2 family","Neuropeptide receptor","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Ion channels","Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Chromatin modifying enzymes","Peptidases and proteinases","ATP-binding casse
tte transporter family","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","SLC superfamily of solute carriers","1C. Peroxisome proliferator-activated receptors","Angiotensin receptors","CYP3 family",
"CYP2 family: drug metabolising subset","1.14.11.- Histone demethylases","MA: Metallo (M) Peptidases","ABCB subfamily","Neuropeptide S receptor","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycin
e receptors","SLCO family of organic anion transporting polypeptides","SLC47 family of multidrug and toxin extrusion transporters","ABCC subfamily","M2: Angiotensin-converting  (ACE and ACE2)","Mitoge
n-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Metabolism,"Metabolism of proteins",Disease,"Immune System","Neuronal System","Transport of small molecules",Hemostasis,"RNA Polymerase II Tran
scription","Signaling by GPCR","Metabolism of amino acids and derivatives","Metabolism of lipids","Biological oxidations","Peptide hormone metabolism","Infectious disease","Innate Immune System","Tran
smission across Chemical Synapses","SLC-mediated transmembrane transport","Platelet activation","signaling and aggregation","Generic Transcription Pathway","GPCR ligand binding","Branched-chain amino 
acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Metabolism of Angiotensinogen to Angiotensins","Metabolism of steroids","Leishm
ania infection","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Transport of bile salts and organic acids","metal ions and amine compounds","Response t
o elevated platelet cytosolic Ca2+","Transcriptional Regulation by MECP2","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Bile
 acid and bile salt metabolism","Ethanol oxidation","Leishmania parasite growth and survival","Toll Like Receptor 5 (TLR5) Cascade","Platelet degranulation","MECP2 regulates transcription factors","Pe
ptide ligand-binding receptors","Biosynthesis of maresins","Fatty acids",Xenobiotics,"Synthesis of bile acids and bile salts","Anti-inflammatory response favouring Leishmania parasite infection","MyD8
8 cascade initiated on plasma membrane","Recycling of bile acids and salts","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AGTR1,PPARG}

> <broad_moa>
{"angiotensin receptor antagonist"}

> <synonyms>
{Telmisartan,144701-48-4,144701484,Micardis,Pritor,"BIBR 277",Kinzalmono,BIBR-277,BIBR277,"BIBR 277SE",Telmisattan,"Telmisartan (INN)",UNII-U5SYW473RQ,UNIIU5SYW473RQ,BIBR-277SE,BIBR277SE,BIBR-277-SE,C
33H30N4O2,MFCD00918125,CHEMBL1017,U5SYW473RQ,"BIBR 277 SE",CHEBI:9434,tolura,NCGC000951,T1570,SAM001246602,1505261,Prestw-1350,CPD000466326,TELMISARTAN}

> <pdid>
PD000538

> <targets>
{}

> <classes>
{antihypertensive,"angiotensin II blocker"}

> <pubchem_cids>
{65999}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 25  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
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.7105   -0.7713    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    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  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 15 14  1  6
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  1
 19 21  1  0
 21 22  3  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14191

> <plate>
PLATE 002

> <well>
H2

> <supplier_cmpd_name>
Norethindrone

> <ctcr_id>
3254

> <supplier_cmpd_id>
T1514

> <smiles>
C[C@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C1CC[C@@]2(O)C#C

> <pd_targets>
{PGR,ABCB11,SHBG,AR,ESR1,ESR2,SLC6A4,NR3C1}

> <pathway_gtopdb>
{"Transcription factor",Transporter,"Secreted protein","Nuclear receptor","Primary active transporter","Electrochemical transporter","Nuclear hormone receptor subfamily 3","ATP-binding cassette","SLC 
superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group C","ABCB subfamily","Nuclear hormone receptor subfamily 3 group A","SLC06 neurotransmitter transporter family","Nuclear horm
one receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C
 member 1"}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Steroid hormone receptors","ABCB subfamily","SLC6 neurotransmitter t
ransporter family","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily","3A. Estrogen receptors"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Neuronal System","Post-translational protein modification","Metabolism of lipids","RNA Polymerase II Transcription","Transmissio
n across Chemical Synapses",SUMOylation,"Metabolism of steroids","Generic Transcription Pathway","Neurotransmitter clearance","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metab
olism","Transcriptional regulation by RUNX2","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX1","FOXO-mediated transcription","SUMOylation of intracellular receptors",
"Synthesis of bile acids and bile salts","RUNX2 regulates bone development","RUNX1 regulates estrogen receptor mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and 
neuronal genes","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{C20H26O2,Spectrum_001011,Spectrum001011,Spectrum-001011,"Spectrum 001011",Spectrum2_001066,Spectrum2001066,Spectrum2-001066,"Spectrum2 001066",Spectrum3_000521,Spectrum3000521,Spectrum3-000521,"Spect
rum3 000521",Spectrum4_000079,Spectrum4000079,Spectrum4-000079,"Spectrum4 000079",Spectrum5_001198,Spectrum5001198,Spectrum5-001198,"Spectrum5 001198",delta-5(6)-Norethindrone,delta5(6)Norethindrone,B
SPBio_002101,BSPBio002101,BSPBio-002101,"BSPBio 002101",KBioGR_000637,KBioGR000637,KBioGR-000637,"KBioGR 000637",KBioSS_001491,KBioSS001491,KBioSS-001491,"KBioSS 001491",MLS001304093,DivK1c_000553,Div
K1c000553,DivK1c-000553,"DivK1c 000553",SPECTRUM1500437,SPBio_001052,SPBio001052,SPBio-001052,"SPBio 001052",CHEMBL2136460,CHEBI:91679,1500437,NORETHINDRONE}

> <pdid>
PD001834

> <targets>
{}

> <classes>
{progestogen}

> <pubchem_cids>
{5702093}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 26  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  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
   -5.2920    3.9954    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -6.6243    1.0594    0.0000 C   0  0
   -7.4983    2.2785    0.0000 C   0  0
   -6.6089    3.4864    0.0000 C   0  0  2  0  0  0
   -5.9204    4.2117    0.0000 O   0  0
   -8.0649    3.7919    0.0000 C   0  0
   -9.5280    4.1225    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  2  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
    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  6
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  1  6
 15 17  1  0
 17 18  3  0
 12 19  1  0
 19  7  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22  6  1  0
 22 23  2  0
 23  3  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14192

> <plate>
PLATE 002

> <well>
H3

> <supplier_cmpd_name>
Mestranol

> <ctcr_id>
5063

> <supplier_cmpd_id>
T1579

> <smiles>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1

> <pd_targets>
{PGR,LMNA,AR,RORC,CNR1,SLC6A4,ESR1,SLC6A2}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein","Membrane receptor",Transporter,"Nuclear receptor","Family A G protein-coupled receptor","Electrochemical transporter","Nuclear hormone receptor subfami
ly 3","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor sub
family 1 group F","Lipid-like ligand receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C 
member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 1 group F member 3","Cannabinoid receptor","Nuclear hormone receptor subfamily 3 group A member 1"
}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","G protein-coupled receptors","SLC superfamily of solute carriers","Steroid hormone receptors","1F. Retinoic acid-related orphans","Cannabinoid rece
ptors","SLC6 neurotransmitter transporter family","3C. 3-Ketosteroid receptors","Monoamine transporter subfamily","3A. Estrogen receptors"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Signal Transduction","Neuronal System",Disease,Mitotic,"RNA Polymerase II Transcription","Signaling by GPCR","Transmission across Chemical Synapses","D
isorders of transmembrane transporters","M Phase","Generic Transcription Pathway","GPCR downstream signalling","Neurotransmitter clearance","SLC transporter disorders","Mitotic Metaphase and Anaphase"
,"Transcriptional regulation by RUNX2","Transcriptional regulation by RUNX3","G alpha (i) signalling events","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX1","Defect
ive SLC6A2 causes orthostatic intolerance (OI)","Mitotic Anaphase","RUNX2 regulates bone development","RUNX3 Regulates Immune Response and Cell Migration","RUNX1 regulates estrogen receptor mediated t
ranscription","Nuclear Envelope (NE) Reassembly","RUNX2 regulates osteoblast differentiation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{RESTW84,mestranol,72-33-3,72333,Norquen,Menophase,Devocin,Ovastol,"Ethynylestradiol 3-methyl ether","Ethynylestradiol 3methyl ether",Mestranolum,3-Methoxyethynylestradiol,3Methoxyethynylestradiol,EE(
sub3)ME,"Ethynylestradiol methyl ether",3-Methylethynylestradiol,3Methylethynylestradiol,EE3ME,3-O-Methylethynylestradiol,3OMethylethynylestradiol,"Compound 33355",In,SAM001246866,Prestw-846,CPD000059
128}

> <pdid>
PD001868

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6291}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 21 24  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -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
    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
    2.5836   -4.3986    0.0000 O   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    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  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20  2  1  0
 20 21  1  1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14193

> <plate>
PLATE 002

> <well>
H4

> <supplier_cmpd_name>
Estriol

> <ctcr_id>
4883

> <supplier_cmpd_id>
T1571

> <smiles>
C[C@]12CCC3C(CCc4cc(O)ccc34)C1C[C@@H](O)[C@@H]2O

> <pd_targets>
{SHBG,SERPINA6,ESR1,CYP51,ALOX15,ESR2,SLC6A4,NR3C1,OR51E2,SLCO1A1,AMPC,UGT1A10}

> <pathway_gtopdb>
{"Secreted protein","Transcription factor",Enzyme,Transporter,"Unclassified protein","Nuclear receptor","Cytochrome P450",Oxidoreductase,"Electrochemical transporter",Hydrolase,"Nuclear hormone recept
or subfamily 3","Cytochrome P450 family 51","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3 group A","Cytochrome P450 family 51A","SLC06 neurotransmitter transporter family"
,"Nuclear hormone receptor subfamily 3 group C","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 3 group A member 1","Cytochrome P450 51A1","Nuclear h
ormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 3 group C member 1",Transferase}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Eicosanoid turnover","SLC superfamily of solute carriers","Steroid hormone receptors",Lipoxygenases,"SLC6 neurotransmitter transporter fami
ly","3A. Estrogen receptors","Monoamine transporter subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction","Neuronal System","Metabolism of lipids","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Transmiss
ion across Chemical Synapses","Signaling by GPCR","Metabolism of steroids","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","N
eurotransmitter clearance","GPCR downstream signalling","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","Biosynthesis of DPA-derived SPMs","Negative regulation of the PI3K/AKT n
etwork","Serotonin clearance from the synaptic cleft","FOXO-mediated transcription","G alpha (s) signalling events","Glucocorticoid biosynthesis","RUNX1 regulates estrogen receptor mediated transcript
ion","Biosynthesis of DPAn-3 SPMs",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Olfactory Signaling Pathway","Bios
ynthesis of DPAn-3-derived protectins and resolvins","Biological oxidations","Phase II - Conjugation of compounds",Glucuronidation}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{SR-05000001622,SR05000001622,Spectrum_001054,Spectrum001054,Spectrum-001054,"Spectrum 001054",Spectrum2_000963,Spectrum2000963,Spectrum2-000963,"Spectrum2 000963",Spectrum3_000423,Spectrum3000423,Spe
ctrum3-000423,"Spectrum3 000423",Spectrum4_000542,Spectrum4000542,Spectrum4-000542,"Spectrum4 000542",Spectrum5_000676,Spectrum5000676,Spectrum5-000676,"Spectrum5 000676",BSPBio_002006,BSPBio002006,BS
PBio-002006,"BSPBio 002006",KBioGR_001203,KBioGR001203,KBioGR-001203,"KBioGR 001203",KBioSS_001534,KBioSS001534,KBioSS-001534,"KBioSS 001534",DivK1c_000605,DivK1c000605,DivK1c-000605,"DivK1c 000605",S
PECTRUM1500285,SPBio_000965,SPBio000965,SPBio-000965,"SPBio 000965",SCHEMBL13875387,BDBM25806,CHEBI:91566,HMS501O07,KBio1_000605,KBio1000605,KBio1-000605,"KBio1 000605",KB,T1571,1500285,Estriol,ESTRIO
L}

> <pdid>
PD001139

> <targets>
{}

> <classes>
{estrogen}

> <pubchem_cids>
{5317223}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 14 13  0  0  0  0            999 V2000
    8.8056   -1.8965    0.0000 H   0  3
    6.3056   -1.8965    0.0000 Cl  0  5
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3786   -3.8595    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  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  3  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14194

> <plate>
PLATE 002

> <well>
H5

> <supplier_cmpd_name>
Terbutaline Sulfate

> <ctcr_id>
3789

> <supplier_cmpd_id>
T1584

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

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,ADRA1A,TAAR1,TSHR,CYP2D6,ADRA1B,ADRA1D,LMNA,HTR7,CYP1A2,HRH2,HRH1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Other nuclear protein","Family A G protein-coupled receptor","Cytochrome P450","Small molecule receptor (family A GPCR)","Peptide receptor (family A GPCR)","Cytochrome P45
0 family 2","Cytochrome P450 family 1","Monoamine receptor","Glycohormone receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Adrenergic receptor","Trace amine receptor","Cytochrome P45
0 2D6","Serotonin receptor","Cytochrome P450 1A1","Histamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450",Adrenoceptors,"Trace amine receptor","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","5-Hydroxytryptamine re
ceptors","CYP1 family","Histamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Cell Cycle","Signaling by GPCR","Infectious disease","Biological oxidations",Mitotic,"GPCR ligand binding","Leishmania infection","Phase I - Functionalizatio
n of compounds","M Phase","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","Amine ligand
-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Mitotic Anaphase",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 
reactions","Nuclear Envelope (NE) Reassembly","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ADRA1A,ADRA2A,ADRA2B,ADRA2C,HRH1,HRH2}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Tolazoline hydrochloride",59-97-2,59972,"59 97 2","Tolazoline HCl","2-benzyl-4,5-dihydro-1H-imidazole hydrochloride","2benzyl4,5dihydro1Himidazole hydrochloride","2 benzyl 4,5 dihydro 1H imidazole h
ydrochloride","Tolazoline (hydrochloride)",Benzaz,S4127,S4124,SAM002589935,1500580,Prestw-60,"Terbutaline Sulfate",CPD000149600,"TOLAZOLINE HYDROCHLORIDE"}

> <pdid>
PD009716

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"GPCR & G Protein","adrenergic blocker","Neuronal Signaling"}

> <pubchem_cids>
{6048,74764089}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 25  0  0  0  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    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
   -5.1961   -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
   -6.4952    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
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    3.8900   -1.4008    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
  8 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  5  1  0
 16 10  1  0
 16 17  1  0
  6 18  1  0
 18  2  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14195

> <plate>
PLATE 002

> <well>
H6

> <supplier_cmpd_name>
Exemestane

> <ctcr_id>
5148

> <supplier_cmpd_id>
T1587

> <smiles>
CC12CCC3C(CC(=C)C4=CC(=O)C=CC34C)C1CCC2=O

> <pd_targets>
{TGR,CYP19A1,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 19","ATP-binding cassette","Cytochrome P450 family 19A","ABCB subfamily","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Metabolism of steroids","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt m
etabolism","Endogenous sterols","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{CYP19A1}

> <broad_moa>
{"aromatase inhibitor"}

> <synonyms>
{CMC20A9M,ACMC-20a9mk,ACMC20a9mk,SCHEMBL2233503,BBL036270,STL445691,AKOS032947273,VS-13397,VS13397,4-AMINO-2-NITRO-3-TOLUENESULFONICACID,4AMINO2NITRO3TOLUENESULFONICACID,A801772,T1587,S1196,Exemestane
}

> <pdid>
PD000653

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4460995}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 24  0  0  0  0            999 V2000
    3.8978   -2.2504    0.0000 N   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -4.0317   -0.7359    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
   -1.3042    3.7491    0.0000 C   0  0
   -2.6047    7.4994    0.0000 C   0  0
   -2.6053    8.9994    0.0000 N   0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  3  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14196

> <plate>
PLATE 002

> <well>
H7

> <supplier_cmpd_name>
Letrozole

> <ctcr_id>
4575

> <supplier_cmpd_id>
T1590

> <smiles>
N#Cc1ccc(cc1)C(n2cncn2)c3ccc(cc3)C#N

> <pd_targets>
{CYP19A1,TSHR,CYP2C19,CYP3A4,CYP11B2,CYP11B1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor","Cytochrome P450 family 19","Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3"
,"Cytochrome P450 family 11","Cytochrome P450 family 19A","Glycohormone receptor","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 11B","Cytochrome P450 19A1","Cytochrom
e P450 2C19","Cytochrome P450 3A4","Cytochrome P450 11B2","Cytochrome P450 11B1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{Metabolism,Disease,"Biological oxidations","Infectious disease","Metabolism of lipids","Phase I - Functionalization of compounds","Leishmania infection","Biosynthesis of specialized proresolving medi
ators (SPMs)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Endogenous sterols","Anti-inflammatory response favouring Lei
shmania parasite infection",Xenobiotics,"Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{CYP19A1}

> <broad_moa>
{"aromatase inhibitor"}

> <synonyms>
{112809-51-5,112809515,Femara,"4,4'-((1h-1,2,4-triazol-1-yl)methylene)dibenzonitrile","4,4'((1h1,2,4triazol1yl)methylene)dibenzonitrile",Letrozol,"CGS 20267",CGS-20267,CGS20267,"4-((4-cyanophenyl)-(1,
2,4-triazol-1-yl)methyl)benzonitrile","4((4cyanophenyl)(1,2,4triazol1yl)methyl)benzonitrile",LETRAZOLE,Femera,Benzonitrile,4,4'-(1H-1,4'(1H1,2,4-triazol-1-ylmethyl,4triazol1ylmethyl,T1590,719345,SAM00
1246649,Prestw-1025,"NSC 719345",Letrozole,CPD000466343}

> <pdid>
PD001661

> <targets>
{Aromatase,Autophagy}

> <classes>
{Non-steroidal aromatase inhibitor,Autophagy,Others}

> <pubchem_cids>
{3902}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 31  0  0  1  0            999 V2000
   -1.8114   -5.1333    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -3.6655   -3.3136    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    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
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 C   0  0
    2.2131   -4.7105    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  6
 19 21  1  0
 21  9  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  5  1  0
 24  8  1  0
 24 25  1  6
  5 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14197

> <plate>
PLATE 002

> <well>
H8

> <supplier_cmpd_name>
Chlormadinone acetate

> <ctcr_id>
2479

> <supplier_cmpd_id>
T1596

> <smiles>
CC(=O)O[C@@]1(CCC2C3C=C(Cl)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)=O

> <pd_targets>
{HIF1A,TGR,FTL,NPSR1,PGR,AR,THRB,ALD,ALDH1A1,MAPK1,NR3C1,CYP2C19}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Membrane receptor","Family A G protein-coupled receptor","Nuclear receptor",Protease,Oxidoreductase,Kinase,"Cytochrome P450","Peptide receptor (f
amily A GPCR)","Nuclear hormone receptor subfamily 3","Cysteine protease","Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 2","Short peptide receptor (family A GPCR)","N
uclear hormone receptor subfamily 3 group C","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group A","CMGC protein kinase group","Cytochrome P450 family 2C","Neuropeptide receptor",
"Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group A member 2","
CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C19","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","Neuropeptide S receptor","Steroid hormone receptors","1A. Thyroid hormone recepto
rs","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","3C. 3-Ketosteroid receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Vesicle-mediated transport",Disease,"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"Immune System","Cellular responses to stress","Mem
brane Trafficking","Infectious disease","RNA Polymerase II Transcription","Post-translational protein modification","Biological oxidations","Innate Immune System","Cellular response to hypoxia","trans
-Golgi Network Vesicle Budding","Leishmania infection","Generic Transcription Pathway",SUMOylation,"Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Oxygen-dependent proline hy
droxylation of Hypoxia-inducible Factor Alpha","Golgi Associated Vesicle Biogenesis","Leishmania parasite growth and survival","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target p
roteins","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","FOXO-mediated transcription","Cytochrome P450 - arranged by substrate type","Anti-inflammatory response favouring Leishmania parasit
e infection","RUNX2 regulates bone development","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","FOXO-mediated transcription of oxidative stress","metabolic and n
euronal genes",Xenobiotics,"ADORA2B mediated anti-inflammatory cytokines production","RUNX2 regulates osteoblast differentiation","MAP kinase activation","CYP2E1 reactions","MAPK targets/ Nuclear even
ts mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{PGR}

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

> <synonyms>
{"Chlormadinone (acetate)",Spectrum3_001992,Spectrum3001992,Spectrum3-001992,"Spectrum3 001992",BSPBio_003592,BSPBio003592,BSPBio-003592,"BSPBio 003592",SPECTRUM1505327,SCHEMBL4948575,CHEMBL3039366,KB
io3_003029,KBio3003029,KBio3-003029,"KBio3 003029",NPD5386,BDBM233043,HMS1922D14,HMS2093B19,HMS3374I03,Pharmakon1600-01505327,Pharmakon160001505327,CCG-38997,CCG38997,NSC758967,NSC-758967,NCGC001779,1
505327,"CHLORMADINONE ACETATE"}

> <pdid>
PD000935

> <targets>
{}

> <classes>
{progestin,antiandrogen}

> <pubchem_cids>
{6710779}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 21 22  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
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  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  1  0
 16 18  2  0
 18 11  1  0
  9 19  1  0
 19 20  1  0
 19 21  2  0
 21  5  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14198

> <plate>
PLATE 002

> <well>
H9

> <supplier_cmpd_name>
Tiratricol

> <ctcr_id>
4909

> <supplier_cmpd_id>
T1604

> <smiles>
OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1

> <pd_targets>
{THRB,THRA,LMNA,HIF1A,PCNA,HSD17B10,CYP2C9,HPGD,POLB,CYP1A2,SMN1,SLCO1C1,SLC10A1,AR}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein",Enzyme,"Epigenetic regulator",Transporter,"Nuclear receptor",Oxidoreductase,"Cytochrome P450",Reader,"Electrochemical transporter","Nuclear hormone rece
ptor subfamily 1","Cytochrome P450 family 2","Cytochrome P450 family 1","Methyl-lysine/arginine binding protein","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 3","Nuclear ho
rmone receptor subfamily 1 group A","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Tudor domain","SLC21/SLCO family of organic anion transporting polypeptides","SLC10 family of sodium-bile a
cid co-transporters","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group A member 1","Cytochrome P450 2C9
","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","SLC superfamily of solute carriers","1A. Thyroid hormone receptors","CYP2 family: drug metabolising
 subset","Prostaglandin synthases","CYP1 family","SLCO family of organic anion transporting polypeptides","SLC10 family of sodium-bile acid co-transporters","Steroid hormone receptors","3C. 3-Ketoster
oid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Cell Cycle","Cellular responses to external stimuli",Metabolism,"DNA Repair","Metabolism of RNA","Transport of small molecules","Gene expression (Transcription)","Post-trans
lational protein modification",Mitotic,"Cellular responses to stress","Chromosome Maintenance","Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids","Base Excision
 Repair","Metabolism of non-coding RNA","SLC-mediated transmembrane transport","RNA Polymerase II Transcription",SUMOylation,"M Phase","Cellular response to hypoxia","Telomere Maintenance","Branched-c
hain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","snRNP Assembly","Transport o
f vitamins",nucleosides,"and related molecules","Metabolism of steroids","Generic Transcription Pathway","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","Oxygen-dependent 
proline hydroxylation of Hypoxia-inducible Factor Alpha","Extension of Telomeres","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the mult
iple-nucleotide patch replacement pathway","Transport of organic anions","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX2","SUMOylation of intracellular receptors","Mitotic An
aphase","Telomere C-strand (Lagging Strand) Synthesis",Xenobiotics,"Biosynthesis of D-series resolvins","PCNA-Dependent Long Patch Base Excision Repair","Recycling of bile acids and salts","RUNX2 regu
lates bone development","Nuclear Envelope (NE) Reassembly","Processive synthesis on the C-strand of the telomere","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",
"RUNX2 regulates osteoblast differentiation","Initiation of Nuclear Envelope (NE) Reformation","Removal of the Flap Intermediate from the C-strand"}

> <broad_targets>
{THRA,THRB}

> <broad_moa>
{"thyroid hormone stimulant"}

> <synonyms>
{Tiratricol,51-24-1,51241,Triac,"3,3',5-TRIIODOTHYROACETIC ACID","3,3',5TRIIODOTHYROACETIC ACID","Triiodothyroacetic acid","2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid","2(4(4hydroxy3i
odophenoxy)3,5diiodophenyl)acetic acid",UNII-29OQ9EU4R1,UNII29OQ9EU4R1,"Tiratricol (INN)","3',3,5-Triiodothyroacetic acid","3',3,5Triiodothyroacetic acid",CHEMBL41632,29OQ9EU4R1,Triacan,T1604,s4185,Pr
estw-202,"Tiratricol, 3,3',5-triiodothyroacetic acid"}

> <pdid>
PD000215

> <targets>
{Thyroid Hormone Receptor}

> <classes>
{Others}

> <pubchem_cids>
{5803}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8990    0.7455    0.0000 C   0  0
    5.2003    1.4932    0.0000 C   0  0
    5.2029    2.9932    0.0000 C   0  0
    6.4990    0.7410    0.0000 C   0  0
    6.4978   -0.7598    0.0000 C   0  0
    7.7965   -1.5121    0.0000 C   0  0
    7.7953   -3.0129    0.0000 C   0  0
    6.4955   -3.7615    0.0000 C   0  0
    9.0940   -3.7652    0.0000 C   0  0
   10.3953   -3.0174    0.0000 C   0  0
   10.3979   -1.5174    0.0000 O   0  0
   11.6933   -3.7693    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.3164    2.2191    0.0000 C   0  0
   -1.3163    2.2193    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14199

> <plate>
PLATE 002

> <well>
H10

> <supplier_cmpd_name>
Isotretinoin

> <ctcr_id>
7116

> <supplier_cmpd_id>
T1611

> <smiles>
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(O)=O)C(C)(C)CCC1

> <pd_targets>
{RARB,RARG,PPARD,NR2E1,RARA,RXRA,RXRB,FFP,RXRG,ALDH1A1,TGR,RORC,CYP3A4,CRABP1,RORB,PIN1,S1PR1,CRABP2,GROES,GROL,HIF1A,KDM4E,FTL,MAPT,MAPK1,RORA,TST,DUSP1,GMNN,NR2C2,KMT2A,MEN1,HSPD1,HSPE1,BLM,RECQL,AD
ORA3,HTR2B,IDO2,RARRES1,THRB,ABCB11,MAPK14,PMP22,ADRA2B,MTOR,OR51E2,NR1H2,NR1H3,NR4A1,VKORC1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Auxiliary transport protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,"
Cytochrome P450","Fatty acid binding protein family",Isomerase,"Family A G protein-coupled receptor",Eraser,Protease,Kinase,Phosphatase,Reader,"Nuclear hormone receptor subfamily 1","Nuclear hormone r
eceptor subfamily 2","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Lysine demethylase","Cysteine protease","Protein Kinase","Protein Phosphatase",Bromodomain,"Nuclear hormone r
eceptor subfamily 1 group B","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 2 group E","Nuclear hormone receptor subfamily 2 group B","Nuclear hormone receptor subf
amily 1 group F","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Jumonji domain-containing","Cysteine protease CA clan","CMGC protein kinase group","Serine/threonine/tyrosine
 protein phosphatase","Nuclear hormone receptor subfamily 2 group C","Nucleotide-like receptor (family A GPCR)","Monoamine receptor","Nuclear hormone receptor subfamily 1 group B member 2","Nuclear ho
rmone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 2 group E member 1","Nuclear hormone receptor subfamily 1 group
 B member 1","Nuclear hormone receptor subfamily 2 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2","Nuclear hormone receptor subfamily 2 group B member 3","Nuclear hormone re
ceptor subfamily 1 group F member 3","Cytochrome P450 3A4","EDG receptor","Cysteine protease C1A family","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 1","Nucl
ear hormone receptor subfamily 2 group C member 2","Adenosine receptor","Serotonin receptor","CMGC protein kinase ERK1",Transporter,"Primary active transporter","ATP-binding cassette","Nuclear hormone
 receptor subfamily 1 group A","ABCB subfamily","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group A member 2","Adrenergic receptor","Atypical protein kinase PIKK family","CMG
C protein kinase p38 subfamily","Atypical protein kinase FRAP subfamily","Nuclear hormone receptor subfamily 4","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 4 gro
up A","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 4 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Fatty acid-binding proteins","Peptidyl-prolyl cis/trans isomerases","G protein-coupled receptors","Chromatin m
odifying enzymes","Kinases (EC 2.7.x.x)","1.13.11.- Dioxygenases","1B. Retinoic acid receptors","1C. Peroxisome proliferator-activated receptors","2E. Tailless-like receptors","2B. Retinoid X receptor
s","1F. Retinoic acid-related orphans","CYP3 family","Lysophospholipid (S1P) receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","2C. Testicular receptors","Ade
nosine receptors","5-Hydroxytryptamine receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Transporters,"ATP-binding cassette transporter family","1A. Thyroid hormone receptor
s","ABCB subfamily",Adrenoceptors,Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","p38 subfamily","FRAP subfamily","1.-.-.- Oxidoreductases","1H. Liver X receptor-like recepto
rs","4A. Nerve growth factor IB-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"Signal Transduction","Metabolism of proteins","Cellular responses to external stimuli","Vesicle-mediated transport","Neuronal System","Immune System","Ce
ll Cycle","DNA Repair","RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Intracellular signaling by second messengers","Post-translational protein mod
ification","Metabolism of lipids","Biological oxidations","Signaling by Nuclear Receptors","Signaling by GPCR","Cellular responses to stress","Membrane Trafficking","Transmission across Chemical Synap
ses","Innate Immune System","Metabolism of amino acids and derivatives","MAPK family signaling cascades",Mitotic,"DNA Double-Strand Break Repair","Generic Transcription Pathway","Pyruvate metabolism a
nd Citric Acid (TCA) cycle","PIP3 activates AKT signaling",SUMOylation,"Metabolism of steroids","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","
Signaling by Retinoic Acid","GPCR ligand binding","Cellular response to hypoxia","trans-Golgi Network Vesicle Budding","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Rece
ptor Cascades","Sulfur amino acid metabolism","MAPK1/MAPK3 signaling","Mitotic G1 phase and G1/S transition","Homology Directed Repair","Tryptophan catabolism","Nuclear Receptor transcription pathway"
,"Pyruvate metabolism","PTEN Regulation","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Ethanol oxidation","Transcriptional regulation by RUNX3","Biosynthesis of DHA
-derived SPMs","RA biosynthesis pathway","Transcriptional Regulation by TP53","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Golgi A
ssociated Vesicle Biogenesis","Activation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Degradation of cysteine and homocysteine","RAF/MAP kinase cascade","G1/S Tra
nsition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulation of pyruvate dehydrogenase (PDH) complex","Regulation of PTEN gene transcription","SUMOylation of intr
acellular receptors","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Regulation of TP53 Activity","Lysosphingolipid and LPA re
ceptors","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Sulfide oxidation to sulfate","Negative regulation of MAPK pathway","Activation of the pre-replicative com
plex","HDR through Homologous Recombination (HRR)","Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Synthesis of bile acids and bile salts via 27-hydroxycholesterol","Biosynt
hesis of maresin-like SPMs","Regulation of TP53 Activity through Acetylation","Activation of AMPK downstream of NMDARs","MAP kinase activation","Homologous DNA Pairing and Strand Exchange","Adenosine 
P1 receptors","Serotonin receptors","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairing and strand exchange","ERK/MAPK
 targets","ERKs are inactivated","Developmental Biology","Nervous system development","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR downstream signalling","G alpha (s) signall
ing events","Olfactory Signaling Pathway","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol",Adrenoceptors,"Regulation of TP53 Expression and Degradation","Regulation of TP53 Degra
dation","Activation of the AP-1 family of transcription factors",Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of vitamins and cofactors","PI3K
/AKT Signaling in Cancer","Metabolism of fat-soluble vitamins","Constitutive Signaling by AKT1 E17K in Cancer","Metabolism of vitamin K"}

> <broad_targets>
{ALDH1A1,ALDH1A2,GPRC5A,NR0B1,NR2C2,PPARD,RARA,RARB,RARG,RARRES1,RORB,RORC,RXRB,RXRG}

> <broad_moa>
{"retinoid receptor agonist","retinoid receptor ligand"}

> <synonyms>
{"9,13-Di-cis-retinoic acid","9,13Dicisretinoic acid","9-cis,13-cis-Retinoic acid","9cis,13cisRetinoic acid","9,13-cis-retinoate","9,13cisretinoate","9,13-di-cis-RA","9,13dicisRA",5352-74-9,5352749,"9
,13-Retinoic acid","9,13Retinoic acid",MFCD00079542,dcVA,"9,13-cis-retinoic acid","9,13cisretinoic acid","9-cis,13-cis-retinoate","9cis,13cisretinoate","9,13-cis-vitamin-A-acid","9,13cisvitaminAacid",
SCHEMBL445176,9,13-ci,13ci,S1379,Isotretinoin}

> <pdid>
PD001430

> <targets>
{Hydroxylase,Autophagy,Endogenous Metabolite,RAR/RXR}

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

> <pubchem_cids>
{6419708}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 26 29  0  0  1  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    8.7787   -4.7600    0.0000 O   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8858   -7.6254    0.0000 O   0  0
    5.1962   -3.0000    0.0000 C   0  0  2  0  0  0
    6.1061   -2.5853    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
    3.8971    0.7500    0.0000 O   0  0
    2.5981   -1.5000    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 12  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26  2  1  0
 26 11  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14200

> <plate>
PLATE 002

> <well>
H11

> <supplier_cmpd_name>
Hydrocortisone

> <ctcr_id>
4963

> <supplier_cmpd_id>
T1614

> <smiles>
C[C@]12CCC(=O)C=C1CCC3C4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)C23

> <pd_targets>
{SHBG,HIF1A,HSD17B10,CHRM1,NR3C2,NR3C1,SERPINA6,ARHGAP35,NFKB1,MAPT,CYP3A4,ANXA1}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,"Transcription factor","Membrane receptor","Other cytosolic protein","Ion channel",Protease,Oxidoreductase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochro
me P450","Other ion channel","Cysteine protease","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3",Annexin,"Cysteine protease CA clan","Monoam
ine receptor","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 3A","Cysteine protease C1A family","Acetylcholine receptor","Nuclear hormone receptor subfamily 3 group C member 2"
,"Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","Acetylcholine receptors (muscarinic)","Steroid hormone receptors","CYP3 family","3C. 3-Ketosteroid recep
tors"}

> <pathway_reactome>
{"Cellular responses to external stimuli",Metabolism,"Signal Transduction","Metabolism of proteins","Gene expression (Transcription)","Developmental Biology","Immune System","Neuronal System","Cellula
r responses to stress","Metabolism of amino acids and derivatives","Signaling by GPCR","Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids","Nervous syste
m development","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Cellular response to hypoxia","Branched-chain amino acid catabolism","GPCR ligand binding",SUMOylation,"Ge
neric Transcription Pathway","Metabolism of steroids","Axon guidance","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proreso
lving mediators (SPMs)","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated tra
nscription","Metabolism of steroid hormones","Semaphorin interactions","Interleukin-1 family signaling","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Amine
 ligand-binding receptors","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Glucocorticoid biosynthesis","Sema4D in semaphorin
 signaling","Interleukin-1 signaling","Post NMDA receptor activation events","Biosynthesis of maresins","Peptide ligand-binding receptors","Muscarinic acetylcholine receptors","Sema4D mediated inhibit
ion of cell attachment and migration","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Biosynthesis of maresin-like SPMs","Formyl peptide receptors bind formyl p
eptides and many other ligands"}

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

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{SR-05000001538,SR05000001538,Spectrum_001283,Spectrum001283,Spectrum-001283,"Spectrum 001283",Spectrum2_000312,Spectrum2000312,Spectrum2-000312,"Spectrum2 000312",Spectrum3_001244,Spectrum3001244,Spe
ctrum3-001244,"Spectrum3 001244",Spectrum4_001812,Spectrum4001812,Spectrum4-001812,"Spectrum4 001812",Spectrum5_000543,Spectrum5000543,Spectrum5-000543,"Spectrum5 000543",BSPBio_002748,BSPBio002748,BS
PBio-002748,"BSPBio 002748",KBioGR_002448,KBioGR002448,KBioGR-002448,"KBioGR 002448",KBioSS_001763,KBioSS001763,KBioSS-001763,"KBioSS 001763",SPECTRUM300024,DivK1c_000472,DivK1c000472,DivK1c-000472,"D
ivK1c 000472",SPBio_000304,SPBio000304,SPBio-000304,"SPBio 000304",SCHEMBL1688689,HMS501H14,KBio1_000472,KBio1000472,KBio1-000472,"KBio1 000472",KBio2_001763,KBio2001763,KBio2-001763,"KBio2 001763",KB
io2_,KBio2,KBio2-,300024,HYDROCORTISONE}

> <pdid>
PD002049

> <targets>
{Endogenous Metabolite,Glucocorticoid Receptor}

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

> <pubchem_cids>
{5320346}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 35 35  0  0  1  0            999 V2000
    9.0926   -3.7747    0.0000 C   0  0
    7.7959   -3.0206    0.0000 C   0  0
    6.4933   -3.7660    0.0000 O   0  0
    5.1959   -3.0115    0.0000 C   0  0
    5.2011   -1.5115    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  3
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  3
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0  1  0  0  0
    5.5002  -10.7372    0.0000 C   0  0
    5.7982  -12.2073    0.0000 O   0  0
    4.0780  -10.2606    0.0000 O   0  0
   12.8933   -3.4790    0.0000 O   0  5
   12.8933   -4.9790    0.0000 C   0  0
   11.5940   -5.7286    0.0000 O   0  0
   14.1932   -5.7290    0.0000 C   0  0
   15.4932   -4.9790    0.0000 C   0  0
   15.4947   -3.4782    0.0000 C   0  0
   14.1961   -2.7274    0.0000 O   0  5
   16.7939   -2.7286    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  1
 25 26  1  0
 25 27  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
M  CHG  4  15   1  20   1  28  -1  34  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14201

> <plate>
PLATE 003

> <well>
A2

> <supplier_cmpd_name>
Enalapril Maleate

> <ctcr_id>
5129

> <supplier_cmpd_id>
T6486

> <smiles>
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)[NH+]2CCC[C@H]2C(O)=O.[O-]C(=O)\C=C/C([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Feliberal,Hipoartel,"Enalapril maleate",76095-16-4,76095164,"76095 16 4",Renitec,Glioten,Vasotec,Baripril,Benalapril,Crinoren,Innovace,Naprilene,Renivace,Dabonal,Enapren,Xanef,"Enalapril maleate salt
","Enalapril (maleate)",UNII-9O25354,UNII9O25354,1501214,Prestw-314,"ENALAPRIL MALEATE"}

> <pdid>

> <targets>
{}

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

> <pubchem_cids>
{5388961,11145434}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 25 25  0  0  1  0            999 V2000
    1.8177  -11.3743    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0  2  0  0  0
    3.3874   -4.6783    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  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -5.5026   -3.1369    0.0000 C   0  0
   -6.3873   -4.3492    0.0000 C   0  0
   -7.8796   -4.1902    0.0000 C   0  0
   -8.7643   -5.4026    0.0000 C   0  0
   -8.1566   -6.7740    0.0000 O   0  0
  -10.2559   -5.2436    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 10  1  0
 16 17  1  1
 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
 23 25  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14202

> <plate>
PLATE 003

> <well>
A3

> <supplier_cmpd_name>
Alprostadil

> <ctcr_id>
4125

> <supplier_cmpd_id>
T1626

> <smiles>
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O

> <pd_targets>
{PTGIR,PTGER2,PTGER3,CATSPER1,CATSPER4,PTGER1,PTGER4,CATSPER3,PTGDR,CATSPER2,ABCC3,SLCO2B1,ABCC4,PTGDR2}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Transporter,"Family A G protein-coupled receptor","Voltage-gated ion channel","Primary active transporter","Electrochemical transporter","Small molecule receptor (fa
mily A GPCR)","CatSper and Two-Pore channels","ATP-binding cassette","SLC superfamily of solute carriers","Lipid-like ligand receptor (family A GPCR)","ABCC subfamily","SLC21/SLCO family of organic an
ion transporting polypeptides","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Transporters,"G protein-coupled receptors","Voltage-gated ion channels","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Prostanoid receptors",
"CatSper and Two-Pore channels","ABCC subfamily","SLCO family of organic anion transporting polypeptides"}

> <pathway_reactome>
{Disease,"Signal Transduction",Reproduction,Metabolism,"Transport of small molecules",Hemostasis,"Infectious disease","Signaling by GPCR",Fertilization,"Metabolism of lipids","SLC-mediated transmembra
ne transport","Platelet activation","signaling and aggregation","Leishmania infection","GPCR ligand binding","Sperm Motility And Taxes","Metabolism of steroids","Transport of vitamins",nucleosides,"an
d related molecules","Response to elevated platelet cytosolic Ca2+","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism","Transport of 
organic anions","Platelet degranulation","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","Recycling of bile acids and salts","ADORA2B mediate
d anti-inflammatory cytokines production","Prostanoid ligand receptors"}

> <broad_targets>
{CATSPER1,CATSPER2,CATSPER3,CATSPER4,PTGDR,PTGER1,PTGER2,PTGER4,PTGIR}

> <broad_moa>
{"prostanoid receptor agonist"}

> <synonyms>
{alprostadil,"Prostaglandin E1",745-65-3,745653,PGE1,Edex,Caverject,Muse,"Prostin VR",Alprostadilum,Femprox,Befar,Alprox-TD,AlproxTD,"l-Prostaglandin E1","lProstaglandin E1",Liprostin,Prostandin,Vitar
os,PGE-1,Topiglan,Alprostadil(Caverject),(11alpha,13E,15S)-11,15S)11,15-dihydro,15dihydro,SAM001246840,Prestw-1018,CPD000112594,Alprostadil}

> <pdid>
PD002898

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5280723}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 32  0  0  0  0            999 V2000
   -3.4595   -4.0717    0.0000 C   0  0
   -2.5817   -5.2880    0.0000 C   0  0
   -1.0885   -5.1368    0.0000 O   0  0
   -0.2102   -6.3538    0.0000 C   0  0
   -0.8251   -7.7220    0.0000 O   0  0
    1.2830   -6.2026    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.8197  -11.3752    0.0000 C   0  0
    2.7014  -12.5888    0.0000 C   0  0
    4.1932  -12.4320    0.0000 C   0  0
    4.8033  -11.0617    0.0000 C   0  0
    3.9217   -9.8482    0.0000 C   0  0
    1.8954   -4.8324    0.0000 N   0  0
    1.0157   -3.6164    0.0000 C   0  0
   -0.4763   -3.7706    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    3.1202   -2.0921    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    2.4258    1.2743    0.0000 C   0  0
    1.9623    2.7009    0.0000 C   0  0
    0.4623    2.7009    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -1.0255   -3.6140    0.0000 O   0  0
   -3.1247   -2.0836    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  1  0
 26 27  1  0
 27 20  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14203

> <plate>
PLATE 003

> <well>
A4

> <supplier_cmpd_name>
Ramipril

> <ctcr_id>
972

> <supplier_cmpd_id>
T1645

> <smiles>
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCC3CC2C(O)=O

> <pd_targets>
{ACE,CYP3A4,ALOX15,KMT2A,MEN1,LMNA}

> <pathway_gtopdb>
{Enzyme,Protease,"Cytochrome P450",Oxidoreductase,"Metallo protease","Cytochrome P450 family 3","Metallo protease MAE clan","Cytochrome P450 family 3A","Metallo protease M2 family","Cytochrome P450 3A
4","Epigenetic regulator","Other nuclear protein",Reader,"Cysteine protease",Bromodomain,"Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","Cytochrome P450","Eicosanoid turnover","MA: Metallo (M) Peptidases","CYP3 family",Lipoxygenases,"M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Metabolism of lipids","Metabolism of Angiotensinogen to Angiotensins","Biosynthesis of specialized proresolving mediators (SPMs)","Bi
osynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived protecti
ns and resolvins","Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ACE}

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

> <synonyms>
{Cardace,Pramace,Unipril,Vesdil,Quark,Ramipril-d5,Ramiprild5,1-epi-Ramipril,1epiRamipril,Corpril,"Ramipril Impurity N",SCHEMBL678408,CHEMBL1319316,HMS3372B01,HMS3373I08,HMS3393E04,HMS3655I12,AKOS03022
8639,MCULE-8858912367,MCULE8858912367,NCGC00095902-01,NCGC0009590201,LS-15015,LS15015,DB-016350,DB016350,FT-0630951,FT0630951,FT-0,FT0,T1645,S1793,Ramipril,"Ramipril (Altace)"}

> <pdid>
PD000535

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{53448502,5038}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 24  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 I   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
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  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
  8 18  1  0
 18 19  1  0
 18 20  2  0
 20  4  1  0
  2 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14204

> <plate>
PLATE 003

> <well>
A5

> <supplier_cmpd_name>
Lyothyronine

> <ctcr_id>
1088

> <supplier_cmpd_id>
T1653

> <smiles>
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O

> <pd_targets>
{THRA,CYP2D6,GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D,GRIN3A,GRIN3B,TSHR,THRB,LMNA,LEF,HIF1A,USP2,TGR,ALDH1A1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,G
ABRP,GABRQ,NPSR1,ABCB11,PCNA,KMT2A,MEN1,MAPT,ALOX12,POLB,BLM,MCL1,RORC,HPGD,L3MBTL1,AMPC,SLCO1A4,SLCO1C1,ADORA1,HSD17B10}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Ion channel","Membrane receptor","Other nuclear protein",Transporter,"Epigenetic regulator","Other cytosolic protein","Nuclear receptor","Cytochrome P450","Ligand-gated
 ion channel","Family A G protein-coupled receptor",Protease,Oxidoreductase,"Primary active transporter",Reader,Hydrolase,"Electrochemical transporter","Nuclear hormone receptor subfamily 1","Cytochro
me P450 family 2","Ionotropic glutamate receptor","Peptide receptor (family A GPCR)","Metallo protease","Cysteine protease","GABA-A receptor","ATP-binding cassette",Bromodomain,"Methyl-lysine/arginine
 binding protein","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 family 2D","NMDA receptor","Glycohormon
e receptor","Metallo protease MAE clan","Cysteine protease CA clan","Short peptide receptor (family A GPCR)","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","MBT domain","SLC21/SLCO fa
mily of organic anion transporting polypeptides","Nucleotide-like receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group A member 1","Cytochrome P450 2D6","Nuclear hormone receptor subf
amily 1 group A member 2","Metallo protease M34 family","Cysteine protease C19 family","Cysteine protease C1A family","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","A
denosine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","G protein-coupled receptors","Peptidases and proteinases","ATP-binding cassette transporter famil
y","Eicosanoid turnover","B-cell lymphoma 2 (Bcl-2) protein family","SLC superfamily of solute carriers","1A. Thyroid hormone receptors","CYP2 family: drug metabolising subset","Glycoprotein hormone r
eceptors","CA: Cysteine (C) Peptidases","Neuropeptide S receptor","ABCB subfamily",Lipoxygenases,"1F. Retinoic acid-related orphans","Prostaglandin synthases","SLCO family of organic anion transportin
g polypeptides","Adenosine receptors","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,Disease,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Neuronal System","DNA Repair","Immune System","Transport of small 
molecules","Signal Transduction","Post-translational protein modification","Biological oxidations","Infectious disease",Mitotic,"Cellular responses to stress","RNA Polymerase II Transcription","Metabo
lism of lipids","Chromosome Maintenance","Transmission across Chemical Synapses","Base Excision Repair","DNA Double-Strand Break Repair","Cytokine Signaling in Immune system","SLC-mediated transmembra
ne transport","Signaling by GPCR",SUMOylation,"Phase I - Functionalization of compounds","Leishmania infection","M Phase","Uptake and actions of bacterial toxins","Cellular response to hypoxia","Gener
ic Transcription Pathway","Metabolism of steroids","Telomere Maintenance","Neurotransmitter receptors and postsynaptic signal transmission","Biosynthesis of specialized proresolving mediators (SPMs)",
"Resolution of Abasic Sites (AP sites)","Homology Directed Repair","Signaling by Interleukins","Transport of vitamins",nucleosides,"and related molecules","GPCR ligand binding","SUMO E3 ligases SUMOyl
ate target proteins","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Mitotic Metaphase and Anaphase","Uptake and function of anthrax toxins","Oxygen-dependent
 proline hydroxylation of Hypoxia-inducible Factor Alpha","Transcriptional Regulation by TP53","Ethanol oxidation","Bile acid and bile salt metabolism","Extension of Telomeres","Activation of NMDA rec
eptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","HDR through Homologous Recombination (HRR) or Single 
Strand Annealing (SSA)","Interleukin-4 and Interleukin-13 signaling","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Transport of organic anions","Class A/1 (Rhodopsin-like r
eceptors)","SUMOylation of intracellular receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Regulation of TP53 Activity","Synthesis of bile
 acids and bile salts","Telomere C-strand (Lagging Strand) Synthesis","Post NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair","HDR through
 Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of D-series resolvins","Nucleotide-like (purinergic) receptors","CYP2E1 reactions","ADORA2B mediated
 anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Regulation of TP53 Expression and Degradation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Proc
essive synthesis on the C-strand of the telomere","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived maresins","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 A
ctivity through Methylation","Adenosine P1 receptors","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","Removal of the Flap Intermediate from the C-strand","Presynapt
ic phase of homologous DNA pairing and strand exchange","Metabolism of amino acids and derivatives","Branched-chain amino acid catabolism"}

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Detrothyronine,"3,5,3'-Triiodo-D-thyronine","3,5,3'TriiodoDthyronine",DT-3,DT3,CHEMBL557,UNII-46XII7C16X,UNII46XII7C16X,46XII7C16X,"(2R)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propan
oic acid","(2R)2amino3(4(4hydroxy3iodophenoxy)3,5diiodophenyl)propanoic acid",Detrothyronin,(+)-Triiodothyronine,(+)Triiodothyronine,5714-08-9,5714089,Dextro-3:5:3'-triiodothyronine,Dextro3:5:3'triiod
othyronine,De,T1653,1500778,Lyothyronine,LIOTHYRONINE}

> <pdid>
PD001582

> <targets>
{}

> <classes>
{"thyroid hormone blocker"}

> <pubchem_cids>
{71212}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14205

> <plate>
PLATE 003

> <well>
A6

> <supplier_cmpd_name>
Melatonine

> <ctcr_id>
1534

> <supplier_cmpd_id>
T1659

> <smiles>
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

> <pd_targets>
{MTNR1A,MTNR1B,NQO2,HSD17B10,ALDH1A1,CYP1B1,HTR5B,HTR2B,MPO,BLM,HPGD,CYP2D6,CYP1A2,CYP3A4,CHRM1,KMT2A,MEN1,CYP1A1,KDM4E,HTR5A,HTR7,RAB9A,PMP22,HRH3,ESR1,RORB,EPX}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Epigenetic regulator","Unclassified protein","Transcription factor","Family A G protein-coupled receptor",Oxidoreductase,"Cytochrome P450",Reader,Eraser,Hydrolase,"Nuclear
 receptor","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3",Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfami
ly 3","Nuclear hormone receptor subfamily 1","Monoamine-derivative receptor (family A GPCR)","Cytochrome P450 family 1B","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","C
ytochrome P450 family 3A","Jumonji domain-containing","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group F","Melatonin receptor","Cytochrome P450 1B1","Serotoni
n receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 3A4","Acetylcholine receptor","Histamine receptor","Nuclear hormone receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Catalytic receptors","Cytochrome P450","1.-.-.- Oxidoreductases","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Mela
tonin receptors","Receptor guanylyl cyclase (RGC) family","CYP1 family","5-Hydroxytryptamine receptors","Prostaglandin synthases","CYP2 family: drug metabolising subset","CYP3 family","Acetylcholine r
eceptors (muscarinic)","1.14.11.- Histone demethylases","Histamine receptors","Steroid hormone receptors","1F. Retinoic acid-related orphans","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase","
3A. Estrogen receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Immune System","DNA Repair",Disease,"Developmental Biology","Gene expression (Transcription)","Signaling by GPCR","Biological oxidations","Metabolism of amino acids 
and derivatives","Innate Immune System","DNA Double-Strand Break Repair","Metabolism of lipids","Infectious disease","Signaling by Rho GTPases","Nervous system development","RNA Polymerase II Transcri
ption","GPCR downstream signalling","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","GPCR ligand binding","ROS and RNS production in phagocytes","Homology Directed Re
pair","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","Rho GTPase cycle","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Path
way","Neutrophil degranulation","G alpha (i) signalling events","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Events associated with phagoc
ytolytic activity of PMN cells","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","RHOBTB GTPas
e Cycle","Transcriptional regulation by RUNX1","Nuclear Receptor transcription pathway","Endogenous sterols","Amine ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis
 of D-series resolvins",Xenobiotics,"Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","RHOBTB3 ATPase cycle","RUNX1 regulates estrogen receptor mediated t
ranscription","Serotonin receptors","Homologous DNA Pairing and Strand Exchange","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPM
s","Muscarinic acetylcholine receptors","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ASMT,CALM1,CALR,EPX,ESR1,HTR2B,MPO,MTNR1A,MTNR1B,NQO2,RORB}

> <broad_moa>
{"melatonin receptor agonist","nitric oxide synthase inhibitor"}

> <synonyms>
{Melatonin,73-31-4,73314,Melatonine,N-Acetyl-5-methoxytryptamine,NAcetyl5methoxytryptamine,Circadin,5-Methoxy-N-acetyltryptamine,5MethoxyNacetyltryptamine,N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide
,N(2(5Methoxy1Hindol3yl)ethyl)acetamide,Melatol,Melovine,"Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-","Acetamide, N(2(5methoxy1Hindol3yl)ethyl)",N-(2-(5-methoxyindol-3-yl)ethyl)ace,N(2(5methoxyi
ndol3yl)ethyl)ace,T1659,1500690,Prestw-458,MELATONIN}

> <pdid>
PD001629

> <targets>
{Apoptosis,Autophagy,Endogenous Metabolite,Melatonin Receptor,Mitophagy}

> <classes>
{sleep induction,modifies circadian rhythm,Apoptosis,Autophagy,GPCR/G Protein,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{896}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 37 41  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 N   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8873   -1.3970    0.0000 C   0  0
    4.9070   -2.4971    0.0000 O   0  0
    4.3308    0.0368    0.0000 N   0  0
    5.7940    0.3705    0.0000 C   0  0
    6.8120   -0.7312    0.0000 C   0  0
    8.2751   -0.4006    0.0000 C   0  0
    8.7203    1.0318    0.0000 C   0  0
    7.7024    2.1336    0.0000 C   0  0
    6.2393    1.8029    0.0000 C   0  0
    5.2209    2.9054    0.0000 C   0  0
    5.6653    4.3380    0.0000 F   0  0
    3.7579    2.5743    0.0000 F   0  0
    4.2026    4.0067    0.0000 F   0  0
    9.2935   -1.5030    0.0000 C   0  0
    8.8492   -2.9357    0.0000 F   0  0
   10.7565   -1.1719    0.0000 F   0  0
   10.3119   -2.6043    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  5  1  0
 15  9  1  0
 15 16  1  1
  6 17  1  0
 17  2  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  1  1
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 26 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14206

> <plate>
PLATE 003

> <well>
A7

> <supplier_cmpd_name>
Dutasteride

> <ctcr_id>
7381

> <supplier_cmpd_id>
T1499

> <smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc5cc(ccc5C(F)(F)F)C(F)(F)F

> <pd_targets>
{SRD5A2,SRD5A1,GLRA1,ABCB11,SRD5A3}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,Oxidoreductase,"Ligand-gated ion channel","Primary active transporter","Glycine receptor","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,"1.-.-.- Oxidoreductases","Ligand-gated ion channels","ATP-binding cassette transporter family","Glycine receptors","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of s
teroid hormones","Bile acid and bile salt metabolism","Androgen biosynthesis","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{SRD5A1,SRD5A2,SRD5A3}

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

> <synonyms>
{Avodart,164656-23-9,164656239,GG-745,GG745,"GI 198745",GI-198745,GI198745,UNII-O0J6XJN02I,UNIIO0J6XJN02I,C27H30F6N2O2,O0J6XJN02I,CHEMBL1200969,Avolve,CHEBI:521033,"Dutasteride, 99","GG 745",Duagen,"A
vodart (TN)",Avidart,"Dutasteride (USAN:INN:BAN)",NCGC00164571-,NCGC00164571,S1202,Dutasteride}

> <pdid>
PD000896

> <targets>
{"5-alpha Reductase"}

> <classes>
{}

> <pubchem_cids>
{6918296}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 33 36  0  0  0  0            999 V2000
    9.0905    0.7779    0.0000 O   0  0
    7.7876    1.5211    0.0000 C   0  0
    6.4920    0.7636    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.2318    0.0194    0.0000 C   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -6.7561   -0.5950    0.0000 C   0  0
   -8.1965   -0.1732    0.0000 S   0  0
   -8.5521    1.2841    0.0000 O   0  0
   -9.2810   -1.2094    0.0000 O   0  0
   -9.6362    0.2477    0.0000 C   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 C   0  0
   -4.6067   -3.9313    0.0000 F   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    7.7802    3.0220    0.0000 O   0  0
    9.0758    3.7795    0.0000 C   0  0
    9.0685    5.2795    0.0000 C   0  0
   10.3787    3.0363    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 20 25  1  0
 25 26  2  0
 26 17  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29  3  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14207

> <plate>
PLATE 003

> <well>
A8

> <supplier_cmpd_name>
APD 668

> <ctcr_id>
11705

> <supplier_cmpd_id>
T2088

> <smiles>
O=C(N1CCC(Oc2ncnc3c2cnn3c2ccc(S(=O)(=O)C)cc2F)CC1)OC(C)C

> <pd_targets>
{GPR119,CYP2C9,KCNH2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Pota
ssium channels","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Voltage-gated potassium channel","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Orphan and other 7TM receptors","CYP2 family: drug metabolising subset","Potassium chann
els","Class A Orphans","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Muscle contraction","Peptide hormone metabolism","Biological oxidations","Cardiac conduction","Incretin synthesis",secretion,"and inactivation","Phase I - Functio
nalization of compounds","Phase 3 - rapid repolarisation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{APD668,832714-46-2,832714462,"APD 668",APD-668,CHEMBL1775179,SCHEMBL389323,AOB6271,HMS3740O19,AMY10821,BCP10207,EX-A1795,EXA1795,BDBM50343442,MFCD12032117,s6746,ZINC68266967,AKOS026750346,CS-3252,CS3
252,SB16858,NCGC00386765-03,NCGC0038676503,DA-35323,DA35323,HY-15565,HY15565,"JNJ 28630368",JNJ-286303,JNJ286303,T2088}

> <pdid>
PD012556

> <targets>
{GPR119,Cytochrome P450,Potassium Channel}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{11705608}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14208

> <plate>
PLATE 003

> <well>
A9

> <supplier_cmpd_name>
MCOPPB trihydrochlride

> <ctcr_id>
12645

> <supplier_cmpd_id>
T2071

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 39 44  0  0  1  0            999 V2000
    3.5460   -2.4706    0.0000 O   0  0
    2.7117   -1.2364    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0285    0.0000 C   0  0  1  0  0  0
    5.0045   -0.5307    0.0000 O   0  0
    4.9799   -2.0305    0.0000 C   0  0  1  0  0  0
    6.1795   -2.9323    0.0000 C   0  0
    6.1102   -4.4258    0.0000 C   0  0
    7.3736   -5.2344    0.0000 C   0  0
    8.7056   -4.5446    0.0000 C   0  0
    8.7742   -3.0461    0.0000 C   0  0
    7.5108   -2.2375    0.0000 C   0  0
    1.3949   -1.7454    0.0000 C   0  0
    1.8092   -2.4288    0.0000 C   0  0
    0.3208   -2.2427    0.0000 O   0  0
    2.3922   -3.8118    0.0000 C   0  0
    1.4867   -5.0087    0.0000 O   0  0
    2.0696   -6.3917    0.0000 C   0  0
    3.5580   -6.5778    0.0000 O   0  0
    1.1641   -7.5886    0.0000 C   0  0
    1.7467   -8.9709    0.0000 C   0  0
   -0.3243   -7.4025    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13  7  1  0
  8 14  1  0
 14 15  1  0
  5 15  1  1
  7 16  1  6
  6 17  1  0
 17 18  1  6
 17 19  1  0
 19  3  1  0
  4 20  1  6
 21 20  1  1
 21  2  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
  3 30  1  6
  2 31  1  6
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14209

> <plate>
PLATE 003

> <well>
A10

> <supplier_cmpd_name>
Ciclesonide

> <ctcr_id>
11125

> <supplier_cmpd_id>
T2526

> <smiles>
O1[C@]2([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)C=C5)CC4)C)[C@@H](O)C3)C[C@H]2O[C@H]1C1CCCCC1)C)C(=O)COC(=O)C(C)C

> <pd_targets>
{NR3C1,REP}

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

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","Anti-infective targets","Steroid hormone receptors","Viral protein targets","3C. 3-Ketosteroid receptors","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","FOXO-mediated transcription","SARS-CoV-2 Infect
ion","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{NR3C1,SERPINA6}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Osonase,Osonide,Ciclesonide,Omnaris,Alvesco,Zetonna,126544-47-6,126544476,RPR251526,UNII-S59502J185,UNIIS59502J185,RPR-251526,S59502J185,141845-82-1,141845821,Omnair,"RPR 251526","Alvesco HFA","Omnar
is HFA","Alvesco (TN)","Omnaris (TN)","Ciclesonide (USAN:INN)",BTR-15K,BTR15K,Cicleso,T2526}

> <pdid>
PD009509

> <targets>
{"Glucocorticoid Receptor"}

> <classes>
{Metabolism}

> <pubchem_cids>
{6918155}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 26 27  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -2.6367   -3.3928    0.0000 O   0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
    2.6380   -3.3844    0.0000 O   0  0
    1.6387   -6.4949    0.0000 C   0  0
    3.1308   -6.3335    0.0000 C   0  0
    4.0175   -7.5444    0.0000 C   0  0
    5.5096   -7.3830    0.0000 C   0  0
    6.3957   -8.5933    0.0000 O   0  0
   -2.2359   -5.1116    0.0000 C   0  0
   -0.1138   -6.6485    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 F   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  0
 10 20  1  0
  3 21  1  0
 21 22  3  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14210

> <plate>
PLATE 003

> <well>
A11

> <supplier_cmpd_name>
RU58841

> <ctcr_id>
12607

> <supplier_cmpd_id>
T2236

> <smiles>
c1c(c(ccc1N1C(=O)C(N(C1=O)CCCCO)(C)C)C#N)C(F)(F)F

> <pd_targets>
{AR,PGR}

> <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","Nuclear hormon
e receptor subfamily 3 group C member 3"}

> <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,"Transcriptional reg
ulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","RUNX2 regulates bone development","SUMOylation of intracellular receptors","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{154992-24-2,154992242,"RU 58841",RU-58841,RU58841,UNII-0D8FJQ0ADW,UNII0D8FJQ0ADW,0D8FJQ0ADW,CHEMBL9337,"PSK-3841; HMR-3841","PSK3841; HMR3841",PubChem22486,SCHEMBL1461459,BDBM25428,DTXSID20165781,EX-
A825,EXA825,BCPP000084,AMY39158,BCP02369,ZINC1538192,ABP000889,ANW-66315,ANW66315,MFCD00925776,s5285,AKOS015,T2236}

> <pdid>
PD012931

> <targets>
{Androgen Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{132981}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 48 48  0  0  1  0            999 V2000
    7.7794  -12.0195    0.0000 C   0  0
    6.9125  -12.5180    0.0000 O   0  0
    7.7815  -10.5187    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  1  0  0  0
    5.1838  -10.5165    0.0000 C   0  0
    5.1833  -12.0173    0.0000 C   0  0
    3.8845  -12.7677    0.0000 O   0  0
    6.0494  -12.5173    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    7.7880   -6.0101    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    1.2873   -5.2494    0.0000 O   0  0
    9.0776  -12.7726    0.0000 C   0  0  2  0  0  0
   10.3802  -12.0271    0.0000 C   0  0
   11.6776  -12.7817    0.0000 C   0  0
   12.9802  -12.0362    0.0000 C   0  0
   14.2776  -12.7907    0.0000 C   0  0
   15.5794  -12.0456    0.0000 N   0  0
    9.0755  -14.2734    0.0000 N   0  0
   10.3737  -15.0265    0.0000 C   0  0
   11.6740  -14.2788    0.0000 O   0  0
   10.3716  -16.5273    0.0000 C   0  0  2  0  0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   12.9658  -19.5343    0.0000 C   0  0
   12.9637  -21.0352    0.0000 N   0  0
   14.2619  -21.7882    0.0000 C   0  0
   14.2598  -23.2882    0.0000 N   0  0
   15.5622  -21.0405    0.0000 N   0  0
    9.0712  -17.2751    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
 31 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 40 48  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14211

> <plate>
PLATE 003

> <well>
B2

> <supplier_cmpd_name>
Thymopentin

> <ctcr_id>
11311

> <supplier_cmpd_id>
T2598

> <smiles>
C(=O)(N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"immune response stimulator"}

> <synonyms>
{THYMOPENTIN,69558-55-0,69558550,TP-5,TP5,Arg-Lys-Asp-Val-Tyr,ArgLysAspValTyr,ORF-15244,ORF15244,"Thymopoietin 32-36","Thymopoietin 3236","L-Tyrosine, L-arginyl-L-lysyl-L-a-aspartyl-L-valyl-","LTyrosi
ne, LarginylLlysylLaaspartylLvalyl",UNII-O3Y80ZF13F,UNIIO3Y80ZF13F,Thymopoietin,Timunox,O3Y80ZF13F,Sintomodulina,"ORF 15244","Thymopentin,(S)",NCGC00166412-01,NCGC0016641201,RK,T2598,Thymopentin}

> <pdid>
PD014629

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{451417}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 19 18  0  0  0  0            999 V2000
    5.7099   -3.9054    0.0000 N   0  0
    6.4621   -2.6077    0.0000 C   0  0
    7.9621   -2.6107    0.0000 N   0  0
    5.7135   -1.3069    0.0000 N   0  0
    4.2127   -1.3038    0.0000 C   0  0
    3.4641   -0.0030    0.0000 C   0  0
    1.9598    0.0000    0.0000 N   0  0
    1.3858    1.3858    0.0000 C   0  0
    0.0000    1.9598    0.0000 C   0  0
   -1.3858    1.3858    0.0000 C   0  0
   -1.9598    0.0000    0.0000 C   0  0
   -1.3858   -1.3858    0.0000 C   0  0
    0.0000   -1.9598    0.0000 C   0  0
    1.3858   -1.3858    0.0000 C   0  0
   11.7629    0.5269    0.0000 O   0  0
   11.7629   -0.9731    0.0000 S   0  0
   11.7629   -2.4731    0.0000 O   0  0
   10.4637   -1.7227    0.0000 O   0  0
   13.0622   -1.7227    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  7  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14212

> <plate>
PLATE 003

> <well>
B3

> <supplier_cmpd_name>
Guanethidine Monosulfate

> <ctcr_id>
2103

> <supplier_cmpd_id>
T2575

> <smiles>
NC(=N)NCCN1CCCCCCC1.O[S](O)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"guanethidine sulfate",645-43-2,645432,"Guanethidine monosulfate","Ismelin sulfate","Guanethidine (sulfate)",UNII-5UBY8Y002G,UNII5UBY8Y002G,"Guanethidine Sulphae","645-43-2 (sulfate)","645432 (sulfat
e)",5UBY8Y002G,"1-(2-(azocan-1-yl)ethyl)guanidine sulfate","1(2(azocan1yl)ethyl)guanidine sulfate",Guanidine,(2-,(2,T2575,1500323,"Guanethidine Monosulfate","GUANETHIDINE SULFATE"}

> <pdid>

> <targets>
{}

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

> <pubchem_cids>
{86471,56927696}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 34  0  0  1  0            999 V2000
    3.1595   -2.6661    0.0000 O   0  0
    2.7117   -1.2364    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0285    0.0000 C   0  0
    1.4428   -2.2431    0.0000 C   0  0
    4.6239   -2.9947    0.0000 C   0  0
    5.6398   -1.8911    0.0000 O   0  0
    5.0724   -4.4269    0.0000 C   0  0
    6.5368   -4.7555    0.0000 C   0  0
    6.9854   -6.1878    0.0000 C   0  0
    8.4498   -6.5164    0.0000 C   0  0
    8.8983   -7.9486    0.0000 C   0  0
   10.3627   -8.2772    0.0000 C   0  0
   10.8112   -9.7095    0.0000 C   0  0
   12.2756  -10.0381    0.0000 C   0  0
   12.7239  -11.4695    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  7 13  1  1
  8 14  1  0
 14 15  1  0
  5 15  1  1
  6 16  1  6
 16 17  1  0
 17  3  1  0
  4 18  1  6
 18 19  1  0
 19  2  1  0
  3 20  1  6
  1 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14213

> <plate>
PLATE 003

> <well>
B4

> <supplier_cmpd_name>
Nandrolone decanoate

> <ctcr_id>
11133

> <supplier_cmpd_id>
T2556

> <smiles>
O([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@H]4C(=CC(=O)CC4)CC3)CC2)CC1)C)C(=O)CCCCCCCCC

> <pd_targets>
{LMNA,MAPT,FTL,AR}

> <pathway_gtopdb>
{"Other nuclear protein","Other cytosolic protein","Unclassified protein","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>
{"Cell Cycle","Neuronal System","Vesicle-mediated transport","Gene expression (Transcription)",Mitotic,"Transmission across Chemical Synapses","Membrane Trafficking","RNA Polymerase II Transcription",
"M Phase","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Mitotic Metaphase and Anaphase","Activation of NMDA r
eceptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX2","Mitotic Anaphase","Post NMDA receptor activation events","RUNX2 regulates bone developmen
t","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","RUNX2 regulates osteoblast differentiation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"NANDROLONE DECANOATE",360-70-3,360703,Retabolil,"19-Nortestosterone decanoate","19Nortestosterone decanoate","Norandrostenolone decanoate",Deca-Hybolin,DecaHybolin,"Nortestosterone decanoate","Hybol
in decanoate",UNII-H45187T098,UNIIH45187T098,"Estr-4-en-3-one, 17-((1-oxodecyl)oxy)-, (17b)-","Estr4en3one, 17((1oxodecyl)oxy), (17b)",CHE,T2556,"Nandrolone decanoate"}

> <pdid>
PD009204

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9677}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 32  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 15 16  1  6
 15 17  1  0
 17  5  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22  4  1  0
 22 23  1  6
 22 24  1  0
 24  2  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14214

> <plate>
PLATE 003

> <well>
B5

> <supplier_cmpd_name>
Diflorasone

> <ctcr_id>
4228

> <supplier_cmpd_id>
T2548

> <smiles>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <pd_targets>
{NR3C1,HIF1A,RORC,ABCB11,RAB9A,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1",Transporter,Enz
yme,"Other cytosolic protein","Primary active transporter",Hydrolase,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nucl
ear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","ABCB subfam
ily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Cellular responses to external stimuli",Metabolism,"Signal Transduction","Neuronal System","Cellular responses to stress","Metabolism of lipids","Signaling by Rho GTPases","Transmission a
cross Chemical Synapses","Cellular response to hypoxia","Metabolism of steroids","Rho GTPase cycle","Neurotransmitter receptors and postsynaptic signal transmission","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","RHOBTB GTPase Cycle","Activation of NMDA receptors and postsynaptic events","RUNX3 
Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","RHOBTB3 ATPase cycle","Post NMDA receptor activation events","Synthesis of bile acids and bile salts via 7alpha-
hydroxycholesterol","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW73,flumethasone,Flumetasone,2135-17-3,2135173,Aniprime,Flucorticin,Flumethason,Anaprime,Methagon,Fluvet,Cortexilar,Flumetasona,Flumetasonum,"RS 2177",6alpha-Fluorodexamethasone,6alphaFluorodexam
ethasone,RS-2177,RS2177,UNII-LR3CD8SX89,UNIILR3CD8SX89,LR3CD8SX89,MLS000028618,CHEBI:34764,6alpha,9alpha-Dif,9alphaDif,T2548,T1124,Prestw-734,Diflorasone,Flumethasone}

> <pdid>
PD001457

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16490}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 24 27  0  0  1  0            999 V2000
    0.1423    1.5763    0.0000 C   0  0
    0.0479    0.0793    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 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -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
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.8524   -0.2919    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  6
  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
 17 16  1  6
 17  7  1  0
 17 11  1  0
  8 18  1  0
 18  3  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  3  1  0
 21 22  1  1
 21 23  1  0
 23 24  3  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14215

> <plate>
PLATE 003

> <well>
B6

> <supplier_cmpd_name>
Etonogestrel

> <ctcr_id>
8216

> <supplier_cmpd_id>
T2567

> <smiles>
CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C

> <pd_targets>
{SHBG,PGR}

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

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

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

> <broad_targets>
{ESR1,PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{ETONOGESTREL,Implanon,54048-10-1,54048101,3-Oxodesogestrel,3Oxodesogestrel,nexplanon,3-Ketodesogestrel,3Ketodesogestrel,3-Keto-desogestrel,Org-3236,Org3236,UNII-304GTH6RNH,UNII304GTH6RNH,"ORG 3236",3
04GTH6RNH,CHEBI:50777,"18,19-Dinorpregn-4-en-20-yn-3-one,13-ethyl-17-hydroxy-11-methylene-, (17a)-","18,19Dinorpregn4en20yn3one,13ethyl17hydroxy11methylene, (17a)",etonogestrelum,T2567,S4673,Etonogest
rel}

> <pdid>
PD010119

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{Endocrinology&Hormones}

> <pubchem_cids>
{6917715}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 71 75  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0
   -1.2989    0.7502    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3000   -2.2500    0.0000 C   0  0  2  0  0  0
    1.3000   -3.7500    0.0000 C   0  0
    0.0011   -4.5002    0.0000 O   0  0
    2.6000   -4.5000    0.0000 N   0  0
    3.9000   -3.7500    0.0000 C   0  0  2  0  0  0
    5.2000   -4.5000    0.0000 C   0  0
    5.2000   -6.0000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 N   0  0
    6.5000   -2.2500    0.0000 C   0  0  2  0  0  0
    5.5377   -1.0983    0.0000 C   0  0
    6.0541    0.3100    0.0000 O   0  0
    4.0589   -1.3549    0.0000 N   0  0
    3.0966   -0.2032    0.0000 C   0  0  1  0  0  0
    1.7948   -0.9501    0.0000 C   0  0  1  0  0  0
    1.7913   -2.4501    0.0000 C   0  0
    0.4974   -0.1974    0.0000 O   0  0
    3.0971    1.2976    0.0000 C   0  0
    1.7988    2.0488    0.0000 O   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.8000    0.0000    0.0000 S   0  0
    6.5000    0.7500    0.0000 S   0  0
    6.5000    2.2500    0.0000 C   0  0
    5.2000    3.0000    0.0000 C   0  0  1  0  0  0
    5.2000    4.5000    0.0000 C   0  0
    6.4989    5.2502    0.0000 O   0  0
    3.9000    5.2500    0.0000 N   0  0
    2.6000    4.5000    0.0000 C   0  0  1  0  0  0
    1.3018    5.2531    0.0000 C   0  0
    1.3039    6.7539    0.0000 C   0  0
    0.0075    7.5085    0.0000 C   0  0
    0.0127    9.0085    0.0000 C   0  0
    1.3144    9.7540    0.0000 C   0  0
    2.6108    8.9995    0.0000 C   0  0
    2.6056    7.4995    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    3.8989    2.2498    0.0000 O   0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    2.2671   -0.3977    0.0000 C   0  0
    3.7447   -0.1350    0.0000 C   0  0
    4.3763    1.2115    0.0000 C   0  0
    5.8624    1.0076    0.0000 N   0  0
    6.1274   -0.4680    0.0000 C   0  0
    4.8053   -1.1766    0.0000 C   0  0
    4.7579   -2.6758    0.0000 C   0  0
    6.0326   -3.4665    0.0000 C   0  0
    7.3547   -2.7579    0.0000 C   0  0
    7.4021   -1.2586    0.0000 C   0  0
    3.7225    2.7363    0.0000 N   0  0
    2.7547    3.8834    0.0000 C   0  0
    3.2644    5.2942    0.0000 O   0  0
    1.2772    3.6197    0.0000 C   0  0  1  0  0  0
    0.3094    4.7668    0.0000 C   0  0
   -1.1681    4.5032    0.0000 C   0  0
   -2.1371    5.6482    0.0000 C   0  0
   -3.6132    5.3817    0.0000 C   0  0
   -4.1204    3.9701    0.0000 C   0  0
   -3.1515    2.8250    0.0000 C   0  0
   -1.6754    3.0915    0.0000 C   0  0
    0.7676    2.2090    0.0000 N   0  0
    3.9020   -2.2492    0.0000 C   0  0  1  0  0  0
    5.2023   -1.5013    0.0000 C   0  0
    2.6045   -1.4966    0.0000 O   0  0
    2.5982   -1.4969    0.0000 C   0  0
    2.6023   -2.9977    0.0000 C   0  0
    1.1251   -3.2633    0.0000 C   0  0
    0.1558   -2.1174    0.0000 C   0  0
   -1.3205   -2.3828    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  1
 17 19  1  0
 16 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  6
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 30 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41  1  1  0
 41 42  1  6
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 43  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 46  1  0
 26 52  1  6
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 57  1  0
 55 63  1  6
  8 64  1  0
 64 65  1  6
 64 66  1  0
  4 67  1  1
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14216

> <plate>
PLATE 003

> <well>
B7

> <supplier_cmpd_name>
Octreotide

> <ctcr_id>
11135

> <supplier_cmpd_id>
T2584

> <smiles>
C1(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@@H](C)O)CO)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1ccccc1)N)[C@@H](C)O)CCCCN

> <pd_targets>
{SSTR2,SSTR4,SSTR5,ABCB11,SSTR1,SSTR3}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Primary active transporter","Peptide receptor (family A GPCR)","ATP-binding cassette","Short peptide receptor (family A GPCR)","
ABCB subfamily","Somatostatin receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","ATP-binding cassette transporter family","Somatostatin receptors","ABCB subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Bile acid and bile salt metabolism",
"Peptide ligand-binding receptors","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{SSTR2,SSTR3,SSTR5}

> <broad_moa>
{"somatostatin receptor agonist"}

> <synonyms>
{Octreotide,Sandostatin,83150-76-9,83150769,"SMS 201-995","SMS 201995",UNII-RWM8CCW8GP,UNIIRWM8CCW8GP,79517-01-4,79517014,RWM8CCW8GP,SMS-201-995,SMS201995,CHEMBL1680,"83150-76-9 (free base)","83150769
 (free base)",MFCD00871400,"Octreotidum (Latin)","Octreotida (Spanish)",Octrotide,Longastatin,Octreotida,Octreotidum,DRG-011,DRG011,T2584}

> <pdid>
PD014663

> <targets>
{"Somatostatin Receptor"}

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

> <pubchem_cids>
{448601}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 35 39  0  0  0  0            999 V2000
    7.7938   -3.0152    0.0000 C   0  0
    6.4915   -3.7597    0.0000 N   0  0
    6.4856   -5.2597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.8141    2.0807    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3947    1.7665    0.0000 C   0  0
   -1.7758    3.1329    0.0000 C   0  0
   -0.2851    2.9666    0.0000 C   0  0
    1.1612    2.6174    0.0000 O   0  0
    2.2130    3.6880    0.0000 C   0  0
    1.8114    5.1333    0.0000 C   0  0
    3.6655    3.3136    0.0000 O   0  0
   -0.7499    4.3804    0.0000 C   0  0
   -2.2135    4.7091    0.0000 C   0  0
    0.2662    5.4838    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 C   0  0
    0.0000   -6.0000    0.0000 C   0  0
    0.0000   -7.5000    0.0000 O   0  0
    1.2991   -5.2500    0.0000 C   0  0
    1.2991   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  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  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 22 24  2  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 28  1  0
 34 35  2  3
 35 10  1  0
 35 25  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14217

> <plate>
PLATE 003

> <well>
B8

> <supplier_cmpd_name>
Ulipristal acetate

> <ctcr_id>
4972

> <supplier_cmpd_id>
T2527

> <smiles>
CN(C)c1ccc(cc1)C2CC3(C)C(CCC3(OC(C)=O)C(C)=O)C4CCC5=CC(=O)CCC5=C24

> <pd_targets>
{PGR,NR3C1}

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

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

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","FOXO-mediated transcription","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor antagonist"}

> <synonyms>
{MFCD00899035,"Ulipristal-d6 Acetate","Ulipristald6 Acetate",SCHEMBL21419209,1621894-64-1,1621894641,BCP04591,STL451076,SY028095,FT-0675731,FT0675731,"17-acetyl-11-(4-(dimethylamino)phenyl)-3-oxoestra
-4,9-dien-17-yl acetate","17acetyl11(4(dimethylamino)phenyl)3oxoestra4,9dien17yl acetate",T2527,S3081,"Ulipristal acetate",Ulipristal}

> <pdid>
PD008619

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{13559282}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 26  0  0  0  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8972    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -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
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    2.9720   -4.2725    0.0000 C   0  0
    2.5261   -5.7047    0.0000 N   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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15 16  1  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14218

> <plate>
PLATE 003

> <well>
B9

> <supplier_cmpd_name>
Dienogest

> <ctcr_id>
3140

> <supplier_cmpd_id>
T2577

> <smiles>
CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N

> <pd_targets>
{PGR,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 3","Nuclear hormon
e receptor subfamily 3 group C member 4"}

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

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

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{"17-cyanomethyl-17-hydroxy-estra-4,9-dien-3-one","17cyanomethyl17hydroxyestra4,9dien3one","17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile","17Hydroxy3oxo19norpregna4,9diene21nitrile",STL451056,LS
-14797,LS14797,"(17-hydroxy-3-oxoestra-4,9-dien-17-yl)acetonitrile","(17hydroxy3oxoestra4,9dien17yl)acetonitrile","(17a)-17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile","(17a)17Hydroxy3oxo19norpre
gna4,9diene21nitrile",S1251,Dienogest}

> <pdid>
PD009046

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{13175121}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 39 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
    2.5993    0.0004    0.0000 O   0  0
   10.2796    5.1332    0.0000 C   0  0
    8.8124    4.8212    0.0000 C   0  0
    7.6981    5.8242    0.0000 C   0  0
    7.6981    7.3242    0.0000 C   0  0
    6.3990    8.0742    0.0000 C   0  0
    6.3990    9.5742    0.0000 O   0  0
    5.1000    7.3241    0.0000 C   0  0
    5.1000    5.8241    0.0000 C   0  0
    6.3990    5.0742    0.0000 C   0  0
    6.7105    3.6077    0.0000 N   0  0
    5.7100    2.4924    0.0000 C   0  0
    6.1756    1.0656    0.0000 C   0  0
    5.1756   -0.0525    0.0000 C   0  0
    5.6438   -1.4776    0.0000 C   0  0
    7.1120   -1.7846    0.0000 C   0  0
    7.5834   -3.2095    0.0000 O   0  0
    9.0529   -3.5146    0.0000 C   0  0
    9.5243   -4.9395    0.0000 C   0  0
   10.9938   -5.2446    0.0000 N   0  0
   11.3755   -6.7028    0.0000 C   0  0
   12.7407   -7.3242    0.0000 C   0  0
   14.0778   -6.6442    0.0000 C   0  0
   14.3798   -5.1749    0.0000 C   0  0
   13.4193   -4.0227    0.0000 C   0  0
   11.9197   -4.0552    0.0000 C   0  0
    8.1121   -0.6666    0.0000 C   0  0
    7.6439    0.7584    0.0000 C   0  0
    8.2023    3.4509    0.0000 C   0  0
    8.9526    2.1512    0.0000 C   0  0
    8.3039    0.8043    0.0000 C   0  0
    9.1495   -0.4347    0.0000 C   0  0
   10.6452   -0.3218    0.0000 C   0  0
   11.4908   -1.5607    0.0000 O   0  0
   11.2953    1.0300    0.0000 C   0  0
   10.4497    2.2689    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  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  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 23  1  0
 19 30  1  0
 30 31  2  0
 31 16  1  0
 14 32  1  0
 32  6  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 33  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14219

> <plate>
PLATE 003

> <well>
B10

> <supplier_cmpd_name>
Bazedoxifene acetate

> <ctcr_id>
1467

> <supplier_cmpd_id>
T2544

> <smiles>
CC(O)=O.Cc1c2cc(O)ccc2n(Cc3ccc(OCCN4CCCCCC4)cc3)c1c5ccc(O)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bazedoxifene acetate",198481-33-3,198481333,Viviant,"Bazedoxifene (acetate)","Bazedoxifene  Acetate",WAY-140424,WAY140424,UNII-J70472UD3D,UNIIJ70472UD3D,J70472UD3D,"198481-33-3 (acetate)","198481333
 (acetate)",NCGC00182055-02,NCGC0018205502,Bazedoxifene-d4,Bazedoxifened4,DSSTox_CID_28583,DSSToxCID28583,DSSTox-CID-28583,"DSSTox CID 28583",DSSTox_RID_82854,DSSToxRID82854,DSSTox-RID-82854,"DSSTox R
ID 82854",DSSTox_GSID_48657,DSSToxGSID48657,DSSTox-GSID-48657,"DSSTox GSID 48657","TSE 424",B,T2544,S2167,"Bazedoxifene Acetate"}

> <pdid>

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{}

> <pubchem_cids>
{154256}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 25  0  0  1  0            999 V2000
    2.0225   -1.9610    0.0000 O   0  0
    2.7117   -1.2364    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7272    1.1906    0.0000 C   0  0
    3.6011   -0.0285    0.0000 C   0  0
    1.3949   -1.7454    0.0000 C   0  0
    4.1682   -1.5404    0.0000 C   0  0
    5.1861   -0.4376    0.0000 C   0  0
    6.6496   -0.7666    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  1
  8 13  1  0
 13 14  1  0
  5 14  1  1
  6 15  1  6
 15 16  1  0
 16  3  1  0
  4 17  1  6
 17 18  1  0
 18  2  1  0
  3 19  1  6
  2 20  1  0
 20 21  1  0
 21 22  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14220

> <plate>
PLATE 003

> <well>
B11

> <supplier_cmpd_name>
Allylestrenol

> <ctcr_id>
11143

> <supplier_cmpd_id>
T2559

> <smiles>
O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@H]4C(=CCCC4)CC3)CC2)CC1)C)CC=C

> <pd_targets>
{PGR,ESR1,ESR2}

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

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

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","Transcriptional regulation by RUNX1","SUMOylation of intracellular receptors","RUNX1 regulates estrogen receptor mediated transcription"}

> <broad_targets>
{ESR1,PGR,SLC6A9}

> <broad_moa>
{"steroidal progestin"}

> <synonyms>
{allylestrenol,432-60-0,432600,Gestanin,Gestanon,Gestanol,Orageston,Turinal,Organon,Gestanyn,Allyloestrenol,"Estrenol, allyl-","Estrenol, allyl",17alpha-Allyl-4-estren-17beta-ol,17alphaAllyl4estren17b
etaol,17-allylestr-4-en-17-beta-ol,17allylestr4en17betaol,17alpha-Allylestr-4-en-17beta-ol,17alphaAllylestr4en17betaol,UNII-I47VB5DZ8O,UNIII47VB5DZ8O,I47VB5DZ8O,T2559,Allylestrenol}

> <pdid>
PD000107

> <targets>
{ER,Others}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{235905}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 41 43  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7913    3.0067    0.0000 C   0  0
   -9.0908    3.7559    0.0000 F   0  0
   -7.7908    1.5067    0.0000 F   0  0
   -9.0900    2.2561    0.0000 F   0  0
   -5.1924    7.5079    0.0000 C   0  0
   -3.8938    8.2587    0.0000 F   0  0
   -6.4917    8.2575    0.0000 F   0  0
   -5.1931    9.0079    0.0000 F   0  0
   -3.8999    0.7576    0.0000 C   0  0
   -3.9051   -0.7424    0.0000 O   0  0
   -5.1972    1.5121    0.0000 O   0  0
   -6.4991    0.7670    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -5.1973   -3.0013    0.0000 F   0  0
   -3.8973   -5.2504    0.0000 F   0  0
   -5.1965   -4.5011    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37  6  1  0
 37 32  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14221

> <plate>
PLATE 003

> <well>
C2

> <supplier_cmpd_name>
Torcetrapib

> <ctcr_id>
7829

> <supplier_cmpd_id>
T2499

> <smiles>
CCOC(=O)N1C(CC)CC(N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F

> <pd_targets>
{CETP}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Pore-forming toxins (proteins and peptides)"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction","Signaling by Nuclear Receptors","NR1H2 and NR1H3-mediated signaling","NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux"}

> <broad_targets>
{CETP}

> <broad_moa>
{"cholesteryl ester transfer protein inhibitor"}

> <synonyms>
{SCHEMBL126708,HMS3656F10,HMS3740C11,HMS3872H03,BCP27677,NCGC00389701-02,NCGC0038970102,FT-0675298,FT0675298,"CP-529414; CP529414; CP 529414; CP-529,414; CP529,414; CP 529,414","CP529414; CP529414; CP
 529414; CP529,414; CP529,414; CP 529,414",S2792,Torcetrapib}

> <pdid>
PD013009

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9851652}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 24  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0888   -8.2588    0.0000 N   0  0
   10.3875   -7.5065    0.0000 C   0  0
   11.6881   -8.2539    0.0000 C   0  0
    9.0945   -9.7596    0.0000 C   0  0
   10.3959  -10.5055    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  1 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
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14222

> <plate>
PLATE 003

> <well>
C3

> <supplier_cmpd_name>
DY-131

> <ctcr_id>
12283

> <supplier_cmpd_id>
T2250

> <smiles>
C(=O)(c1ccc(cc1)O)N/N=C/c1ccc(cc1)N(CC)CC

> <pd_targets>
{ESRRG,MAPT,RORC,KMT2A,MEN1,HSD17B10,TSHR,ALDH1A1,ALOX15,HPGD,CYP3A4,TP53,KDM4E,CASP1,ESRRB}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Epigenetic regulator",Enzyme,"Membrane receptor","Nuclear receptor",Reader,Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Era
ser,Protease,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Lysine demethylase","Cysteine prot
ease","Nuclear hormone receptor subfamily 3 group B","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Cytochrome P450 family 3A","Jumonji domain-containing","Cysteine protease C
D clan","Nuclear hormone receptor subfamily 3 group B member 3","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cysteine protease C14 family","Nuclear hormone receptor s
ubfamily 3 group B member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Peptidases and proteinases","3B. Estrogen-related re
ceptors","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors",Lipoxygenases,"Prostaglandin synthases","CYP3 family","1.14.11.- Histone demethylases","CD: Cysteine (C) Peptidases","C14:
 Caspase"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System",Metabolism,Disease,"Cell Cycle","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of amino acids and derivative
s","Infectious disease","Biological oxidations","Metabolism of lipids","Cell Cycle Checkpoints","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Branc
hed-chain amino acid catabolism","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","G1/S DNA Damage Checkpoints","Nuclear Re
ceptor transcription pathway","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","Ethanol oxidation","Biosynthesis o
f DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Transcriptional Regulation by TP53","Post NMDA receptor activation events","RUNX3 Regulates Immune Re
sponse and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresins","p53-Depen
dent G1 DNA Damage Response","TP53 Regulates Transcription of Cell Death Genes","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of DPA
n-3-derived protectins and resolvins","Biosynthesis of maresin-like SPMs","Stabilization of p53","TP53 Regulates Transcription of Caspase Activators and Caspases","Autodegradation of the E3 ubiquitin 
ligase COP1"}

> <broad_targets>
{ESRRB,ESRRG}

> <broad_moa>
{"estrogen-related receptor agonist"}

> <synonyms>
{Y13,DY-131,DY131,95167-41-2,95167412,GSK-9089,GSK9089,N-((E)-(4-(diethylamino)phenyl)methylideneamino)-4-hydroxybenzamide,N((E)(4(diethylamino)phenyl)methylideneamino)4hydroxybenzamide,(E)-N'-(4-(die
thylamino)benzylidene)-4-hydroxybenzohydrazide,(E)N'(4(diethylamino)benzylidene)4hydroxybenzohydrazide,N-((Z)-(4-(diethylamino)phenyl)methylideneamino)-4-hydroxybenzamide,N((Z)(4(diethylamino)phenyl)m
ethylideneamino)4hydroxybenzamide,Probes2_000175,Probes2000175,Probes2-000175,"Probes2 000175",N,T2250}

> <pdid>
PD012571

> <targets>
{ERR¦Â,ERR¦Ã,Estrogen Receptor/ERR,Smo}

> <classes>
{Endocrinology/Hormones,Others,Stem Cell/Wnt}

> <pubchem_cids>
{5410903}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 30  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
   -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
    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
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 C   0  0
   -5.2123   -5.9751    0.0000 C   0  0
   -6.5086   -5.2188    0.0000 N   0  0
   -7.8115   -5.9621    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 11  1  0
 10 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  3
 28 18  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14223

> <plate>
PLATE 003

> <well>
C4

> <supplier_cmpd_name>
Endoxifen Z-isomer

> <ctcr_id>
11279

> <supplier_cmpd_id>
T2280

> <smiles>
CC/C(C1=CC=CC=C1)=C(C2=CC=C(O)C=C2)/C3=CC=C(OCCNC)C=C3

> <pd_targets>
{CYP19A1}

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

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

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

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{E/Z)ENDOXIFE,Endoxifen,112093-28-4,112093284,Z-Endoxifen,ZEndoxifen,4-Hydroxy-N-desmethyltamoxifen,4HydroxyNdesmethyltamoxifen,(Z)-Endoxifen,(Z)Endoxifen,N-Desmethyl-4-hydroxytamoxifen,NDesmethyl4hyd
roxytamoxifen,110025-28-0,110025280,"Endoxifen free base",UNII-46AF8680RC,UNII46AF8680RC,4OHNDtam,"Endoxifen Z-Isomer","Endoxifen ZIsomer",(E/Z)-Endoxifen,(E/Z)Endoxifen,4-Hydroxy-N-desmethyl-tamoxife
n,C,T4281,T2280,"Endoxifen Z-isomer"}

> <pdid>
PD016536

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{10090750}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 75 80  0  0  0  0            999 V2000
   47.0353   -0.8164    0.0000 O   0  0
    6.4888   -0.7587    0.0000 C   0  0
    7.7890   -1.5067    0.0000 C   0  0
    9.0868   -0.7546    0.0000 C   0  0
   10.3870   -1.5026    0.0000 C   0  0
   11.6872   -0.7528    0.0000 O   0  0
   12.9870   -1.5031    0.0000 C   0  0
   14.2871   -0.7533    0.0000 C   0  0
   15.5870   -1.5035    0.0000 C   0  0
   16.8871   -0.7538    0.0000 S   0  0
   18.1863   -1.5036    0.0000 O   0  0
   16.8874    0.7462    0.0000 O   0  0
   18.1862   -0.0038    0.0000 C   0  0
   10.3894   -3.0026    0.0000 C   0  0
    9.0915   -3.7546    0.0000 C   0  0
    9.0939   -5.2546    0.0000 C   0  0
    7.7912   -3.0067    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1905    2.6376    0.0000 C   0  0
   -4.6589    2.9478    0.0000 C   0  0
   -5.1251    4.3735    0.0000 O   0  0
   -5.6608    1.8315    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
   32.8371   -0.7587    0.0000 C   0  0
   34.1373   -1.5067    0.0000 C   0  0
   35.4351   -0.7546    0.0000 C   0  0
   36.7353   -1.5026    0.0000 C   0  0
   38.0355   -0.7528    0.0000 O   0  0
   39.3353   -1.5031    0.0000 C   0  0
   40.6355   -0.7533    0.0000 C   0  0
   41.9353   -1.5035    0.0000 C   0  0
   43.2354   -0.7538    0.0000 S   0  0
   44.5346   -1.5036    0.0000 O   0  0
   43.2357    0.7462    0.0000 O   0  0
   44.5345   -0.0038    0.0000 C   0  0
   36.7377   -3.0026    0.0000 C   0  0
   35.4398   -3.7546    0.0000 C   0  0
   35.4422   -5.2546    0.0000 C   0  0
   34.1395   -3.0067    0.0000 C   0  0
   32.8398   -3.7571    0.0000 C   0  0
   32.8398   -5.2571    0.0000 C   0  0
   31.5407   -6.0070    0.0000 C   0  0
   30.2417   -5.2570    0.0000 C   0  0
   30.2416   -3.7570    0.0000 C   0  0
   28.9434   -3.0039    0.0000 C   0  0
   28.9456   -1.5031    0.0000 O   0  0
   27.6474   -0.7500    0.0000 C   0  0
   27.6473    0.7500    0.0000 C   0  0
   26.3483    1.5000    0.0000 C   0  0
   25.0493    0.7500    0.0000 C   0  0
   23.6235    1.2135    0.0000 C   0  0
   23.1578    2.6376    0.0000 C   0  0
   21.6894    2.9478    0.0000 C   0  0
   21.2232    4.3735    0.0000 O   0  0
   20.6875    1.8315    0.0000 O   0  0
   22.7419    0.0000    0.0000 C   0  0
   23.6235   -1.2135    0.0000 O   0  0
   25.0493   -0.7500    0.0000 C   0  0
   26.3483   -1.5000    0.0000 C   0  0
   31.5408   -3.0070    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  5 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 28  1  0
 36 37  2  0
 37 25  1  0
 22 38  2  0
 38 18  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  2  0
 47 50  1  0
 42 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 40  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 66 71  1  0
 71 72  1  0
 72 73  1  0
 73 65  1  0
 73 74  2  0
 74 62  1  0
 59 75  2  0
 75 55  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14224

> <plate>
PLATE 003

> <well>
C5

> <supplier_cmpd_name>
TAK875

> <ctcr_id>
4425

> <supplier_cmpd_id>
T2351

> <smiles>
O.Cc1cc(OCCCS(=O)(=O)C)cc(C)c1c2cccc(COc3ccc4C(CC(=O)O)COc4c3)c2.Cc5cc(OCCCS(=O)(=O)C)cc(C)c5c6cccc(COc7ccc8C(CC(=O)O)COc8c7)c6

> <pd_targets>
{FFAR1,SLCO1B3,ABCC2,SLCO1B1,SLC10A1}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Primary active transporter","Small molecule receptor (family A GPCR)","SLC superfamily of solute c
arriers","ATP-binding cassette","Lipid-like ligand receptor (family A GPCR)","SLC21/SLCO family of organic anion transporting polypeptides","ABCC subfamily","SLC10 family of sodium-bile acid co-transp
orters","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Free fatty acid receptors","SLCO family of organic anion transport
ing polypeptides","ABCC subfamily","SLC10 family of sodium-bile acid co-transporters"}

> <pathway_reactome>
{Metabolism,Disease,"Integration of energy metabolism","Metabolism of lipids","Disorders of transmembrane transporters","Regulation of insulin secretion","Metabolism of steroids","ABC transporter diso
rders","Free fatty acids regulate insulin secretion","Bile acid and bile salt metabolism","Defective ABCC2 causes DJS","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion","Recycling of bil
e acids and salts"}

> <broad_targets>
{FFAR1}

> <broad_moa>
{"insulin secretagogue"}

> <synonyms>
{AK87,HMS3651J09,DA-45543,DA45543,FT-0772638,FT0772638,T2351,S2637,TAK875,TAK-875}

> <pdid>
PD012943

> <targets>
{GPR}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{76516068}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 33  0  0  0  0            999 V2000
    9.0946   -5.2463    0.0000 C   0  0
    9.0967   -3.7463    0.0000 O   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
    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 O   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -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
   -6.4975    3.7477    0.0000 C   0  0
   -6.5001    5.2477    0.0000 C   0  0
   -7.7954    2.9958    0.0000 O   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    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
 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
 20 21  1  0
 21 11  2  0
 21 22  1  0
 22 23  2  0
 23  9  1  0
 23 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14225

> <plate>
PLATE 003

> <well>
C6

> <supplier_cmpd_name>
Palomid 529

> <ctcr_id>
6126

> <supplier_cmpd_id>
T2706

> <smiles>
COc1ccc(COc2cc3OC(=O)c4cc(ccc4c3cc2OC)C(C)O)cc1

> <pd_targets>
{MTOR}

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

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

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"AKT inhibitor","mTOR inhibitor"}

> <synonyms>
{"Palomid 529",914913-88-5,914913885,P529,Palomid-529,Palomid529,"Palomid 529 (P529)","SG 00529",SG-00529,SG00529,P-529,UNII-XV9409EWG4,UNIIXV9409EWG4,RES-529,RES529,XV9409EWG4,"Palomid 529,P529",cc-5
13,cc513,MLS006011187,"Palomid 529 - P529","Palomid 529  P529",SCHEMBL290034,C22H26Cl2N2O8,CHEMBL2141712,EX-,EX,T2706,S2238}

> <pdid>
PD012744

> <targets>
{mTOR,Apoptosis}

> <classes>
{PI3K/Akt/mTOR,Apoptosis}

> <pubchem_cids>
{11998575}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 33 36  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 B   0  0
    2.5951   -3.0031    0.0000 O   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3040    9.7511    0.0000 C   0  0
   -0.0032   10.4997    0.0000 C   0  0
    1.3460    9.8740    0.0000 S   0  0
    2.3535   10.9853    0.0000 C   0  0
    3.8448   10.8234    0.0000 O   0  0
    1.6080   12.2869    0.0000 N   0  0
    0.1397   11.9801    0.0000 C   0  0
   -0.9775   12.9810    0.0000 O   0  0
    2.2193   13.6548    0.0000 C   0  0
    1.3396   14.8707    0.0000 C   0  0
    1.9495   16.2411    0.0000 C   0  0
    1.0678   17.4546    0.0000 C   0  0
   -0.4240   17.2978    0.0000 C   0  0
   -1.0340   15.9275    0.0000 C   0  0
   -0.1523   14.7140    0.0000 C   0  0
   -1.3057   18.5113    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14226

> <plate>
PLATE 003

> <well>
C7

> <supplier_cmpd_name>
HA130

> <ctcr_id>
11716

> <supplier_cmpd_id>
T2646

> <smiles>
B(O)(O)c1cc(ccc1)COc1ccc(cc1)/C=C/1\SC(=O)N(C1=O)Cc1ccc(cc1)F

> <pd_targets>
{ENPP2}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase}

> <pathway_chembl>
{Enzymes,"LPA synthesis"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of water-soluble vitamins and cofactors","Vitamin B5 (pantothenate) metabolism"}

> <broad_targets>
{ENPP2}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{HA130,"HA 130",1229652-21-4,1229652214,HA-130,CHEMBL1173670,SCHEMBL12710189,EX-A1545,EXA1545,BDBM50322724,"HA 150",MFCD20926343,AKOS024458027,ZINC170132987,CS-5177,CS5177,AS-55864,AS55864,HY-19329,HY
19329,EC-000.2536,EC000.2536,J-004878,J004878,T2646}

> <pdid>
PD012265

> <targets>
{ATX (autotaxin),Phosphodiesterase (PDE)}

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

> <pubchem_cids>
{46911532}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
    0.6137   -8.3668    0.0000 C   0  0
   -0.8500   -8.0388    0.0000 C   0  0
   -1.8656   -9.1428    0.0000 O   0  0
   -1.2977   -6.6063    0.0000 O   0  0
   -0.2816   -5.5018    0.0000 C   0  0
   -0.7292   -4.0692    0.0000 C   0  0
   -2.1929   -3.7413    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  0
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14227

> <plate>
PLATE 003

> <well>
C8

> <supplier_cmpd_name>
Deoxycorticosterone acetate

> <ctcr_id>
5551

> <supplier_cmpd_id>
T3033

> <smiles>
CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <pd_targets>
{LMNA,KMT2A,MEN1,MAPT,ALDH1A1,NR3C2}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor",Reader,Oxidoreductase,"Nuclear receptor",Bromodomain,"Nuclear hormone receptor subfamily 3","Nuc
lear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 2"}

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

> <pathway_reactome>
{"Cell Cycle","Neuronal System",Metabolism,"Metabolism of proteins",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","Post-translational protein modification","M Phase","Neurotr
ansmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds",SUMOylation,"Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events"
,"Ethanol oxidation","SUMO E3 ligases SUMOylate target proteins","Mitotic Anaphase","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Nuclear Envelope (NE) Reassembly","
Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C2}

> <broad_moa>
{"progestogen hormone"}

> <synonyms>
{Percorten,Descotone,Syncort,DOXO,"11-Deoxycorticosterone, acetate","11Deoxycorticosterone, acetate",Decsterone,NSC-9567,NSC9567,"Percorten acetate","Corticosterone, acetate",Deoxycorticosteroneacetat
e,Oprea1_235801,Oprea1235801,Oprea1-235801,"Oprea1 235801",SCHEMBL1021137,"21-Hydroxyprogesterone, acetate","21Hydroxyprogesterone, acetate",NS,S4243,"Deoxycorticosterone acetate"}

> <pdid>
PD002048

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{3001}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 36 39  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -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
   -6.4983    0.7413    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
   -2.6005    2.9949    0.0000 C   0  0
   -5.2096    5.9863    0.0000 C   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 C   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -6.5049    5.2298    0.0000 C   0  0
   -3.9214    8.2433    0.0000 C   0  0
   -2.5659    7.6313    0.0000 N   0  0
   -1.5696    8.7526    0.0000 N   0  0
   -2.3282   10.0467    0.0000 N   0  0
   -3.7933    9.7250    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  2  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 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
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 27 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 32  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14228

> <plate>
PLATE 003

> <well>
C9

> <supplier_cmpd_name>
Fimasartan

> <ctcr_id>
11148

> <supplier_cmpd_id>
T2322

> <smiles>
S=C(N(C)C)Cc1c(=O)n(c(nc1C)CCCC)Cc1ccc(cc1)c1c(cccc1)c1n[nH]nn1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AGTR1}

> <broad_moa>
{"angiotensin receptor antagonist"}

> <synonyms>
{AKOS016011331,CCG-269705,CCG269705,CS-3509,CS3509,DB09279,FIMASARTAN,247257-48-3,247257483,"Fimasartan (INN)",UNII-P58222188P,UNIIP58222188P,CHEMBL1951143,Kanarb,P58222188P,BR-A657,BRA657,BR-A-657.K,
BRA657.K,PubChem24450,C27H31N7OS,SCHEMBL2229436,SCHEMBL20126833,DTXSID80179460,CHEBI:136044,BCP11616,EX,T2322,Fimasartan}

> <pdid>

> <targets>
{AGTR1,Angiotensin Receptor,Apoptosis}

> <classes>
{Endocrinology/Hormones,Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{9870652}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 21 23  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21  8  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14229

> <plate>
PLATE 003

> <well>
C10

> <supplier_cmpd_name>
Kaempferol

> <ctcr_id>
4038

> <supplier_cmpd_id>
T2177

> <smiles>
Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2

> <pd_targets>
{HIF1A,APP,HPGD,LEF,CYP3A4,CYP1A2,CISD1,CSNK2A1,CSNK2A2,CSNK2A3,CSNK2B,GSK3B,EGFR,CYP2C9,AHR,HSD17B2,CYP2D6,ABCB1,DYRK1A,CTDSP1,DPP4,NA,LMNA,CYP1A1,KDM4E,CYP2C19,POL,FABG,CYP1B1,KMT2A,MEN1,MAPT,MAPK10
,DAPK1,ACHE,BCHE,MAPK14,GLO1,XDH,CA7,FLT3,TYR,ALDH1A1,ABCB1A,CDK5,NANH,PIM1,ALOX5,MPO,CYP2A13,CDK5R1,CCNB1,CCNB2,CCNB3,CDK1,FABI,AKR1B1,ALOX15,GAA,CA12,CDK6,HSD17B10,BACE1,CA2,IP6K2,IPMK,GSK3A,AURKB,D
PP3,PSMB5,TRPC5,HSD17B1,ABCG2,ABCC1,NOX4,ESRRA,SLC2A1,AR}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Unclassified protein",Transporter,"Other nuclear protein","Epigenetic regulator","Other cytosolic protein","Ion channel",Protease,"Cytochrome P450",
Kinase,Oxidoreductase,"Primary active transporter",Phosphatase,Hydrolase,Eraser,Reader,Lyase,Transferase,"Voltage-gated ion channel","Nuclear receptor","Electrochemical transporter","Metallo protease"
,"Cytochrome P450 family 3","Cytochrome P450 family 1","Protein Kinase","Cytochrome P450 family 2","ATP-binding cassette","Protein Phosphatase","Serine protease","Lysine demethylase",Bromodomain,"Cyst
eine protease","Aspartic protease","Threonine protease","Transient receptor potential channel","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carriers","Metallo protease MAE clan","
Cytochrome P450 family 3A","Cytochrome P450 family 1A","Other protein kinase group","CMGC protein kinase group","TK protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 2D","ABCB 
subfamily","Serine/threonine protein phosphatase","Serine protease SC clan","Jumonji domain-containing","Cytochrome P450 family 1B","Cysteine protease CA clan","CAMK protein kinase group","Cytochrome 
P450 family 2A","Aspartic protease AA clan","Threonine protease PBT clan","ABCG subfamily","ABCC subfamily","Nuclear hormone receptor subfamily 3 group B","SLC02 family of hexose and sugar alcohol tra
nsporters","Nuclear hormone receptor subfamily 3 group C","Metallo protease M34 family","Cytochrome P450 3A4","Cytochrome P450 1A1","Other protein kinase CK2 family","CMGC protein kinase GSK family","
Tyrosine protein kinase EGFR family","Cytochrome P450 2C9","Cytochrome P450 2D6","CMGC protein kinase DYRK family","Serine protease S9B subfamily","Cytochrome P450 2C19","Cytochrome P450 1B1","Cystein
e protease C1A family","CMGC protein kinase MAPK family","CAMK protein kinase DAPK family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","CAMK protein kinase PIM family","Asp
artic protease A1A subfamily","Other protein kinase AUR family","Metallo protease M49 family","Threonine protease T1A subfamily","Nuclear hormone receptor subfamily 3 group B member 1","Nuclear hormon
e receptor subfamily 3 group C member 4","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase CDK5 subfamily","CMGC protei
n kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets",Transporters,"Ion channels","Eicosanoid turnover","Cytochrome P450","Kinases (EC 2.7.x.x)","Catalytic receptors","Aryl hydrocarbon receptor","1.-.-.- Oxidore
ductases","ATP-binding cassette transporter family","Peptidases and proteinases","Chromatin modifying enzymes","Acetylcholine turnover","Carbonic anhydrases","3.2.1.- Glycosidases","Voltage-gated ion 
channels","NADPH oxidases","Nuclear hormone receptors","SLC superfamily of solute carriers","Prostaglandin synthases","CYP3 family","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recep
tor kinases","CYP2 family: drug metabolising subset","ABCB subfamily","SC: Serine (S) Peptidases","1.14.11.- Histone demethylases","CAMK: Calcium/calmodulin-dependent protein kinases",Lipoxygenases,"A
A: Aspartic (A) Peptidases","MA: Metallo (M) Peptidases","PB: Threonine (T) Peptidases","Transient Receptor Potential channels","ABCG subfamily","ABCC subfamily","3B. Estrogen-related receptors","SLC2
 family of hexose and sugar alcohol transporters","Steroid hormone receptors","Glycogen synthase kinase (GSK) family","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kin
ase (DYRK) family","S9: Prolyl oligopeptidase","Mitogen-activated protein kinases (MAP kinases)","Death-associated kinase (DAPK) family","Cyclin-dependent kinase (CDK) family","PIM family","A1: Pepsin
","Other protein kinases","M49: Dipeptidyl-peptidase III","T1: Proteasome","Class I transporters","3C. 3-Ketosteroid receptors","GSK subfamily","Receptor tyrosine kinases (RTKs)","Dyrk1 subfamily","JN
K subfamily","p38 subfamily","CDK5 subfamily","CDK4 subfamily","Aurora kinase (Aur) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor
 family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Immune System",Metabolism,Disease,"Signal Transduction","Cell Cycle","Metabolism of proteins","Neuronal System","Programmed Cell Death","Gene expression (Tra
nscription)","Transport of small molecules","Developmental Biology","Cellular responses to stress","Innate Immune System","Metabolism of lipids","Infectious disease","Biological oxidations","Signaling
 by GPCR","Abacavir transport and metabolism",Mitotic,"Peptide hormone metabolism","Transmission across Chemical Synapses",Apoptosis,"The citric acid (TCA) cycle and respiratory electron transport","M
etabolism of nucleotides","Reversible hydration of carbon dioxide","Signaling by Receptor Tyrosine Kinases","Metabolism of amino acids and derivatives","RNA Polymerase II Transcription","Diseases of s
ignal transduction by growth factor receptors and second messengers","Diseases of metabolism","Amyloid fiber formation","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Inosito
l phosphate metabolism","Nervous system development","Disorders of transmembrane transporters","Cellular response to hypoxia","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving me
diators (SPMs)","Uptake and actions of bacterial toxins","Phase I - Functionalization of compounds","SARS-CoV Infections","GPCR downstream signalling","Metabolism of steroids","Abacavir transmembrane 
transport","Mitotic G1 phase and G1/S transition","Incretin synthesis",secretion,"and inactivation","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Caspase activation via 
extrinsic apoptotic signalling pathway","Phospholipid metabolism","Pyruvate metabolism and Citric Acid (TCA) cycle","Nucleobase catabolism","Signaling by Insulin receptor","Melanin biosynthesis","Gene
ric Transcription Pathway","FLT3 signaling in disease","ROS and RNS production in phagocytes","Diseases of carbohydrate metabolism","Influenza Infection","Branched-chain amino acid catabolism","Erythr
ocytes take up carbon dioxide and release oxygen","Interferon Signaling","Synthesis of IPs in the nucleus","Regulation of mitotic cell cycle","Axon guidance","Fatty acid metabolism","SLC transporter d
isorders","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Uptake and function of anthrax toxins","C
ytochrome P450 - arranged by substrate type","SARS-CoV-1 Infection","G alpha (q) signalling events","Metabolism of steroid hormones","G0 and Early G1",Synthesis,"and inactivation of Glucagon-like Pept
ide-1 (GLP-1)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Caspase activation via Dependence Receptors in the absence of ligand","Glycerophospholipid biosy
nthesis","Pyruvate metabolism","Purine catabolism","Insulin receptor signalling cascade","Ethanol oxidation","Transcriptional Regulation by TP53","Signaling by FLT3 ITD and TKD mutants","Biosynthesis 
of DPA-derived SPMs","Events associated with phagocytolytic activity of PMN cells","Glycogen storage diseases","Virus Assembly and Release","G1 Phase","Interferon alpha/beta signaling","APC/C-mediated
 degradation of cell cycle proteins","Netrin-1 signaling","G alpha (i) signalling events","Arachidonic acid metabolism","Transcriptional regulation by RUNX2","Defective SLC2A1 causes GLUT1 deficiency 
syndrome 1 (GLUT1DS1)","MyD88 cascade initiated on plasma membrane","Biosynthesis of D-series resolvins","Biosynthesis of maresins",Xenobiotics,"SARS-CoV-1 Genome Replication and Transcription","Gastr
in-CREB signalling pathway via PKC and MAPK","Endogenous sterols","Estrogen biosynthesis","Mitotic Anaphase","Post NMDA receptor activation events","Synthesis of PC","IRS-mediated signalling","Regulat
ion of TP53 Activity","STAT5 activation downstream of FLT3 ITD mutants","Biosynthesis of DPAn-3 SPMs","Pregnenolone biosynthesis","Glycogen storage disease type II (GAA)","Assembly of Viral Components
 at the Budding Site","Cyclin D associated events in G1","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Role of second messengers in netrin-1 signaling","Visual photot
ransduction","Synthesis of Leukotrienes (LT) and Eoxins (EX)","Regulation of RUNX2 expression and activity","RUNX2 regulates bone development","TAK1 activates NFkB by phosphorylation and activation of
 IKKs complex","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Replication of the SARS-CoV-1 genome","EGFR Transactivation by Gastrin","CYP2E1 r
eactions","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","MAP kinase activation","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation","Biosynthesis of DPA
n-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","Transport of HA trimer","NA tetramer and M2 tetramer from the endoplasmic reticulum to the Golgi Apparatus",
"Separation of Sister Chromatids","APC/C:Cdc20 mediated degradation of mitotic proteins","The canonical retinoid cycle in rods (twilight vision)","RUNX2 regulates osteoblast differentiation","Initiati
on of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint
","Activation of the AP-1 family of transcription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{AKR1B1,ALOX15B,ALOX5,AR,CYP1B1,GLO1,HSD17B1,UGT3A1}

> <broad_moa>
{"bone resorption inhibitor","estrogen-related receptor inverse agonist"}

> <synonyms>
{"Indigo Yellow",kaempferol,520-18-3,520183,Kempferol,Robigenin,Kaempherol,Rhamnolutein,Populnetin,Trifolitin,"3,4',5,7-Tetrahydroxyflavone","3,4',5,7Tetrahydroxyflavone",Pelargidenolon,Rhamnolutin,Sw
artziol,Kampherol,Campherol,Kampferol,Kaemferol,Nimbecetin,3,5,7-Trihydroxy-2-(4-,7Trihydroxy2(4,T2177,S2314,Kaempferol}

> <pdid>
PD000231

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{5280863}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 33 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 C   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 C   0  0
    5.1872    7.5118    0.0000 C   0  0
    6.4854    8.2649    0.0000 C   0  0
    7.7858    7.5171    0.0000 C   0  0
    6.4833    9.7657    0.0000 C   0  0
    7.7815   10.5188    0.0000 C   0  0
    7.7793   12.0196    0.0000 C   0  0
    9.0775   12.7727    0.0000 C   0  0
   10.3779   12.0250    0.0000 C   0  0
    9.0754   14.2735    0.0000 C   0  0
   10.3736   15.0266    0.0000 C   0  0
   10.3714   16.5274    0.0000 C   0  0
   11.6696   17.2805    0.0000 C   0  0
   11.6675   18.7805    0.0000 C   0  0
   12.9700   16.5328    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14230

> <plate>
PLATE 003

> <well>
C11

> <supplier_cmpd_name>
Menatetrenone

> <ctcr_id>
11150

> <supplier_cmpd_id>
T2336

> <smiles>
CC1=C(C(=O)c2ccccc2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

> <pd_targets>
{FFP,MAPT,TGR,MAPK1,ALD,NR1I2}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Protease,Transferase,Kinase,"Cysteine protease","Protein Kinase","Cysteine protease CA clan","CMGC protein kinase group","Cysteine protease C1A family","CMGC protein 
kinase MAPK family","CMGC protein kinase ERK1","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor
 subfamily 1 group I member 2"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily",Receptors,"Nuclear hormone receptors","1I. Vitamin D r
eceptor-like receptors"}

> <pathway_reactome>
{"Neuronal System","Immune System","Transmission across Chemical Synapses","Innate Immune System","Neurotransmitter receptors and postsynaptic signal transmission","Toll-like Receptor Cascades","Activ
ation of NMDA receptors and postsynaptic events","Toll Like Receptor 5 (TLR5) Cascade","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","Activation of AMPK downstrea
m of NMDARs","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated","Metabolism of proteins","Post-translational protein modification"
,SUMOylation,"SUMO E3 ligases SUMOylate target proteins","SUMOylation of intracellular receptors"}

> <broad_targets>
{}

> <broad_moa>
{"bone resorption inhibitor"}

> <synonyms>
{6041-00-5,6041005,menatetrenone,"vitamin K2",Menaquinone-4,Menaquinone4,863-61-6,863616,"Menaquinone 4",Kefton-2,Kefton2,"Vitamin MK 4",Kaytwo,"Menaquinone K4",Menatetrenona,Menatetrenonum,11032-49-8
,11032498,"2-Methyl-3-trans-tetraprenyl-1,4-naphthoquinone","2Methyl3transtetraprenyl1,4naphthoquinone",MK-4,MK4,UNII-27Y876D139,UNII27Y876D139,2-Met,2Met,T2336,Menatetrenone}

> <pdid>
PD000198

> <targets>
{"VK2 analog"}

> <classes>
{Metabolism}

> <pubchem_cids>
{5282367}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14231

> <plate>
PLATE 003

> <well>
D2

> <supplier_cmpd_name>
Apalutamide

> <ctcr_id>
5730

> <supplier_cmpd_id>
T2339

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 55 62  0  0  0  0            999 V2000
    2.5577    6.9866    0.0000 C   0  0
    1.3657    6.0760    0.0000 C   0  0
    1.1734    7.5636    0.0000 C   0  0
   -0.0187    6.6535    0.0000 O   0  0
    1.5585    4.5902    0.0000 C   0  0
    0.4685    3.5597    0.0000 C   0  0
    1.1118    2.2046    0.0000 C   0  0
    2.5557    2.4438    0.0000 C   0  0
    4.0154    2.7894    0.0000 C   0  0
    2.8754    3.8720    0.0000 O   0  0
    2.1287    1.0052    0.0000 C   0  0
    3.0157    0.0000    0.0000 C   0  0
    4.5110    0.1184    0.0000 O   0  0
    2.1287   -1.3994    0.0000 C   0  0
    0.7096   -0.9264    0.0000 C   0  0
    0.8750   -2.4172    0.0000 C   0  0
   -0.5322   -1.6754    0.0000 C   0  0
   -0.5322   -3.1734    0.0000 C   0  0
   -1.8331   -3.9027    0.0000 C   0  0
   -1.8300   -5.4039    0.0000 O   0  0
   -0.5292   -6.1525    0.0000 C   0  0
    0.7674   -5.3980    0.0000 O   0  0
    2.0690   -6.1435    0.0000 C   0  0
    3.3646   -5.3860    0.0000 C   0  0
    3.3573   -3.8860    0.0000 O   0  0
    2.0742   -7.6435    0.0000 C   0  0
    3.3758   -8.3890    0.0000 O   0  0
    0.7777   -8.3980    0.0000 C   0  0
    0.7829   -9.8980    0.0000 O   0  0
   -0.5239   -7.6525    0.0000 C   0  0
   -1.8203   -8.4070    0.0000 O   0  0
   -3.1340   -3.1734    0.0000 C   0  0
   -4.4151   -3.9027    0.0000 C   0  0
   -3.0984   -4.6211    0.0000 C   0  0
   -5.7318   -4.6213    0.0000 C   0  0
   -5.6963   -3.1734    0.0000 C   0  0
   -5.6963   -1.6754    0.0000 C   0  0
   -4.4151   -0.9264    0.0000 C   0  0
   -3.1340   -1.6754    0.0000 C   0  0
   -3.1340    0.0394    0.0000 C   0  0
   -1.8528   -0.8870    0.0000 C   0  0
   -1.8331    0.5322    0.0000 C   0  0
   -0.5322    1.2812    0.0000 C   0  0
    0.7096    0.5322    0.0000 C   0  0
    0.8199    1.5261    0.0000 C   0  0
   -6.9921   -3.9307    0.0000 O   0  0
   -8.2964   -3.1881    0.0000 C   0  0
   -8.3023   -1.6881    0.0000 O   0  0
   -9.6043   -0.9432    0.0000 C   0  0
  -10.9004   -1.6983    0.0000 C   0  0
  -12.2024   -0.9534    0.0000 O   0  0
  -10.8945   -3.1983    0.0000 C   0  0
  -12.1906   -3.9533    0.0000 O   0  0
   -9.5925   -3.9431    0.0000 C   0  0
   -9.5867   -5.4431    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 32  1  0
 39 40  1  0
 40 41  1  0
 41 17  1  0
 41 39  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 11  1  0
 44 15  1  0
 44 45  1  0
 36 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 47  1  0
 54 55  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14232

> <plate>
PLATE 003

> <well>
D3

> <supplier_cmpd_name>
Astragaloside IV

> <ctcr_id>
6700

> <supplier_cmpd_id>
T2973

> <smiles>
CC(C)(O)C1CCC(C)(O1)C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C6C(C)(C)C(CCC67CC47CCC23C)OC8OCC(O)C(O)C8O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

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

> <synonyms>
{"Astragaloside IV","Astragaloside A",84687-43-4,84687434,NSC650944,83207-58-3,83207583,FT-0686574,FT0686574,S2415}

> <pdid>
PD000649

> <targets>
{TGF-beta/Smad}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{500122}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 75 82  0  0  1  0            999 V2000
   -1.6949   -9.1744    0.0000 C   0  0  2  0  0  0
   -3.1646   -8.8742    0.0000 C   0  0  2  0  0  0
   -3.6395   -7.4514    0.0000 C   0  0  1  0  0  0
   -2.6447   -6.3287    0.0000 C   0  0  2  0  0  0
   -1.1749   -6.6288    0.0000 C   0  0  1  0  0  0
   -0.7001   -8.0518    0.0000 O   0  0
   -0.1818   -5.5036    0.0000 O   0  0
    1.2895   -5.8001    0.0000 C   0  0
    0.2963   -6.9242    0.0000 C   0  0
    1.7650   -7.2236    0.0000 C   0  0
    0.7707   -8.3478    0.0000 C   0  0
    1.2462   -9.7713    0.0000 C   0  0
    0.2519  -10.8955    0.0000 C   0  0
    0.7272  -12.3182    0.0000 C   0  0
   -0.7280  -10.6960    0.0000 C   0  0
    2.2809   -4.6766    0.0000 C   0  0  1  0  0  0
    1.9492   -3.2138    0.0000 C   0  0
    3.2380   -2.4463    0.0000 C   0  0
    4.3508   -3.4433    0.0000 C   0  0  1  0  0  0
    5.8392   -3.2568    0.0000 C   0  0  2  0  0  0
    6.4219   -1.8746    0.0000 C   0  0
    7.9102   -1.6882    0.0000 C   0  0
    8.8159   -2.8839    0.0000 C   0  0  1  0  0  0
   10.3043   -2.6974    0.0000 C   0  0
   11.2099   -3.8932    0.0000 C   0  0  2  0  0  0
   10.6272   -5.2754    0.0000 C   0  0
    9.1388   -5.4618    0.0000 C   0  0
    8.2332   -4.2661    0.0000 C   0  0  2  0  0  0
    6.7448   -4.4525    0.0000 C   0  0  1  0  0  0
    6.1621   -5.8347    0.0000 C   0  0
    4.6737   -6.0212    0.0000 C   0  0  2  0  0  0
    3.7681   -4.8255    0.0000 C   0  0  2  0  0  0
    4.0910   -7.4034    0.0000 O   0  0
    7.6505   -5.6483    0.0000 C   0  0
   12.6987   -3.7036    0.0000 O   0  0
   13.2798   -2.3198    0.0000 C   0  0  1  0  0  0
   14.7675   -2.1281    0.0000 C   0  0  1  0  0  0
   15.3455   -0.7439    0.0000 C   0  0  2  0  0  0
   14.4357    0.4487    0.0000 C   0  0  1  0  0  0
   12.9480    0.2571    0.0000 C   0  0  2  0  0  0
   12.3700   -1.1271    0.0000 O   0  0
   12.0401    1.4522    0.0000 C   0  0
   12.6200    2.8356    0.0000 O   0  0
   15.0136    1.8329    0.0000 O   0  0
   16.8332   -0.5523    0.0000 O   0  0
   15.6754   -3.3232    0.0000 O   0  0
   15.0952   -4.7074    0.0000 C   0  0  1  0  0  0
   16.0009   -5.9031    0.0000 C   0  0  1  0  0  0
   15.4182   -7.2854    0.0000 C   0  0  2  0  0  0
   13.9298   -7.4719    0.0000 C   0  0  1  0  0  0
   13.0242   -6.2762    0.0000 C   0  0  2  0  0  0
   13.6068   -4.8939    0.0000 O   0  0
   11.5353   -6.4658    0.0000 C   0  0
   10.9547   -7.8489    0.0000 O   0  0
   13.3472   -8.8541    0.0000 O   0  0
   16.3239   -8.4811    0.0000 O   0  0
   17.4892   -5.7167    0.0000 O   0  0
    9.3706   -1.5234    0.0000 C   0  0
   11.7966   -2.5460    0.0000 C   0  0
    5.2354   -2.4597    0.0000 C   0  0
    4.6491   -2.4888    0.0000 C   0  0
   -2.9613   -5.3802    0.0000 O   0  0
   -4.6192   -7.2513    0.0000 O   0  0
   -4.1594   -9.9969    0.0000 O   0  0
   -1.2227  -10.5990    0.0000 C   0  0
   -2.2197  -11.7209    0.0000 O   0  0
   -1.7475  -13.1455    0.0000 C   0  0  2  0  0  0
   -0.3242  -13.5769    0.0000 O   0  0
   -0.3122  -15.0769    0.0000 C   0  0  2  0  0  0
   -1.7351  -15.5518    0.0000 C   0  0  1  0  0  0
   -2.6264  -14.3453    0.0000 C   0  0  1  0  0  0
   -4.1264  -14.3483    0.0000 O   0  0
   -2.1873  -16.9820    0.0000 O   0  0
    0.9086  -15.9454    0.0000 C   0  0
    2.2732  -15.3224    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  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 16  8  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 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
 28 23  1  0
 28 29  1  0
 29 20  1  0
 29 30  1  1
 30 31  1  0
 32 31  1  6
 32 16  1  0
 32 19  1  0
 31 33  1  1
 28 34  1  1
 25 35  1  1
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 40 42  1  6
 42 43  1  0
 39 44  1  1
 38 45  1  6
 37 46  1  1
 47 46  1  1
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 47  1  0
 51 53  1  1
 53 54  1  0
 50 55  1  6
 49 56  1  1
 48 57  1  6
 24 58  1  0
 24 59  1  0
 20 60  1  1
 19 61  1  6
  4 62  1  1
  3 63  1  6
  2 64  1  1
  1 65  1  6
 65 66  1  0
 67 66  1  6
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 67  1  0
 71 72  1  1
 70 73  1  6
 69 74  1  1
 74 75  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14233

> <plate>
PLATE 003

> <well>
D4

> <supplier_cmpd_name>
Ginsenoside Rc

> <ctcr_id>
11155

> <supplier_cmpd_id>
T2720

> <smiles>
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(CCC=C(C)C)[C@H]1CC[C@]2([C@@]3(CC[C@H]4C([C@H](CC[C@@]4([C@H]3C[C@H]([C@H]12)O)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]([C@H](O
1)CO)O)O)O)(C)C)C)C)O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO

> <pd_targets>
{PRKAA2,PRKAB1,PRKAG1,SLCO1B3}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Electrochemical transporter","Protein Kinase","SLC superfamily of solute carriers","CAMK protein kinase group","SLC21/SLCO family of organic anion transporting polypeptides
","CAMK protein kinase CAMK1 family","CAMK protein kinase AMPK subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLCO family of organic anion transporting polypeptides"}

> <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>
.

> <synonyms>
{T2720,"Ginsenoside Rc"}

> <pdid>
PD012060

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{132399057}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14234

> <plate>
PLATE 003

> <well>
D5

> <supplier_cmpd_name>
Ivermectin

> <ctcr_id>
5529

> <supplier_cmpd_id>
T1131

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 35  0  0  1  0            999 V2000
   -2.1274   -3.7878    0.0000 C   0  0
   -0.6566   -4.0826    0.0000 C   0  0
   -0.1770   -5.5038    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0  2  0  0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    2.6640   -0.1279    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990    1.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  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
   -5.1962    1.5000    0.0000 C   0  0  1  0  0  0
   -5.1962    0.0000    0.0000 C   0  0
   -6.4952    0.7500    0.0000 C   0  0
   -7.7942    1.5000    0.0000 C   0  0
   -7.7942    3.0000    0.0000 C   0  0  2  0  0  0
   -9.0933    3.7500    0.0000 O   0  0
   -6.4952    3.7500    0.0000 C   0  0
   -5.1788    4.4691    0.0000 C   0  0
   -7.8115    4.4693    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0  2  0  0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  1
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 17  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 29 11  1  0
 29 16  1  0
 29 30  1  6
 31 13  1  6
 31  4  1  0
 31  7  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14235

> <plate>
PLATE 003

> <well>
D6

> <supplier_cmpd_name>
Lupeol

> <ctcr_id>
6283

> <supplier_cmpd_id>
T2895

> <smiles>
CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12

> <pd_targets>
{TOP2A,PTPN1}

> <pathway_gtopdb>
{Enzyme,Isomerase,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,"DNA topoisomerases",Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","G0 and Early G1","Transcriptional Regu
lation by MECP2","Transcription of E2F targets under negative control by DREAM complex","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Lupeol,545-47-1,545471,Fagarasterol,Clerodol,"Monogynol B",farganasterol,Fagarsterol,Lupenol,beta-Viscol,betaViscol,"Triterpene lupeol",UNII-O268W13H3O,UNIIO268W13H3O,Lup-20(29)-en-3b-ol,Lup20(29)en3
bol,"Lup-20(29)-en-3-ol, (3-beta)-","Lup20(29)en3ol, (3beta)",CHEBI:6570,.beta.-Viscol,.beta.Viscol,O268W13H3O,NSC90487,MFCD00017351,T2895,"NSC 90487",LUPEOL}

> <pdid>
PD000382

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{259846}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 27 29  0  0  1  0            999 V2000
   11.8505   -3.7793    0.0000 K   0  3
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    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
    6.1061   -2.5853    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0  2  0  0  0
    6.6067   -3.0210    0.0000 O   0  0
    7.3153   -5.0895    0.0000 C   0  0
    6.8692   -6.5225    0.0000 C   0  0
    7.8864   -7.6260    0.0000 C   0  0
    9.3497   -7.2965    0.0000 O   0  5
    7.4405   -9.0582    0.0000 O   0  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9  3  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  CHG  2   1   1  26  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14236

> <plate>
PLATE 003

> <well>
D7

> <supplier_cmpd_name>
Potassium canrenoate

> <ctcr_id>
3883

> <supplier_cmpd_id>
T3096

> <smiles>
[K+].C[C@]12CCC(=O)C=C1C=CC3C2CC[C@@]4(C)C3CC[C@@]4(O)CCC([O-])=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"POTASSIUM SAL","Aldadiene Potassium","Canrenoate (potassium)","Canrenoic acid, potassium salt",2181-04-6,2181046,"2181 04 6",SPECTRUM1500828,HMS1921K06,HMS2092M08,HMS3369F18,CCG-39293,CCG39293,"CCG 
39293",MFCD05662375,AKOS016010052,T3096,1500828,"Potassium canrenoate","CANRENOIC ACID, POTASSIUM SALT"}

> <pdid>

> <targets>
{}

> <classes>
{diuretic,"aldosterone antagonist"}

> <pubchem_cids>
{23682215}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 34  0  0  0  0            999 V2000
    5.1996   -1.4928    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
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 S   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 C   0  0
   -3.0655    4.4450    0.0000 C   0  0
   -6.4469    1.8311    0.0000 C   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 C   0  0
  -10.9424    1.6956    0.0000 C   0  0
  -12.4417    1.6491    0.0000 N   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
   -9.5233    4.3396    0.0000 C   0  0
  -11.0226    4.2941    0.0000 F   0  0
   -8.8135    5.6610    0.0000 F   0  0
  -10.3126    5.6152    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
 18 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  3  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14237

> <plate>
PLATE 003

> <well>
D8

> <supplier_cmpd_name>
Enzalutamide

> <ctcr_id>
3700

> <supplier_cmpd_id>
T6002

> <smiles>
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C2(C)C)c3ccc(C#N)c(c3)C(F)(F)F

> <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 antagonist"}

> <synonyms>
{Enzalutamide,915087-33-1,915087331,MDV3100,MDV-3100,"Enzalutamide (MDV3100)","MDV 3100",XTANDI,"MDV3100 (Enzalutamide)",UNII-93T0T9GKNU,UNII93T0T9GKNU,"MDV3100 Enzalutamide",93T0T9GKNU,CHEBI:68534,"E
nzalutamide (USAN:INN)",Enzalutamid,"Xtandi (TN)",144333,T6002,755605,S1250}

> <pdid>
PD004101

> <targets>
{Androgen Receptor,P450,Autophagy}

> <classes>
{Androgen Receptor Inhibitor,Endocrinology & Hormones,Autophagy,Others}

> <pubchem_cids>
{15951529}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 34 36  0  0  0  0            999 V2000
    1.2906   -5.2520    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2973   -2.2519    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5989    1.5003    0.0000 C   0  0
   -3.8987    2.2073    0.0000 C   0  0
   -3.9004    3.7073    0.0000 C   0  0
   -2.6022    4.4587    0.0000 C   0  0
   -1.3023    3.7102    0.0000 C   0  0
   -1.3006    2.2102    0.0000 C   0  0
   -3.8974    0.7469    0.0000 C   0  0
   -3.8943   -0.7531    0.0000 C   0  0
   -5.1918   -1.5058    0.0000 C   0  0
   -6.4924   -0.7585    0.0000 C   0  0
   -7.7921   -1.5090    0.0000 O   0  0
   -9.0923   -0.7594    0.0000 C   0  0
   -9.0929    0.7406    0.0000 C   0  0
   -7.7687    0.0079    0.0000 C   0  0
   -7.7704    1.5079    0.0000 C   0  0
  -10.3921   -1.5099    0.0000 C   0  0
  -10.3915   -3.0099    0.0000 O   0  0
  -11.6916   -0.7607    0.0000 O   0  0
   -6.4955    0.7415    0.0000 C   0  0
   -5.1980    1.4942    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  2  0
 21 30  1  0
 30 31  2  0
 31 18  1  0
  3 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14238

> <plate>
PLATE 003

> <well>
D9

> <supplier_cmpd_name>
Clinofibrate

> <ctcr_id>
6498

> <supplier_cmpd_id>
T6450

> <smiles>
CCC(C)(Oc1ccc(cc1)C2(CCCCC2)c3ccc(OC(C)(CC)C(O)=O)cc3)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{LPL}

> <broad_moa>
{"lipase clearing factor inhibitor"}

> <synonyms>
{clinofibrate,30299-08-2,30299082,Lipoclin,S-8527,S8527,UNII-0374EZJ8CU,UNII0374EZJ8CU,"butanoic acid, 2,2'-(cyclohexylidenebis(4,1-phenyleneoxy))bis(2-methyl-","butanoic acid, 2,2'(cyclohexylidenebis
(4,1phenyleneoxy))bis(2methyl",0374EZJ8CU,C28H36O6,NCGC00167453-01,NCGC0016745301,NCGC00167453-02,NCGC0016745302,DSSTox_CID_26638,DSSToxCID26638,DSSTox-CID-26638,"DSSTox CID 26638",DSSTox_RID_81784,DS
SToxRID81784,DSSTox-RID-81784,"DSSTox RID 81784",DSSTox_GSID_46638,DSSToxGSID46638,DSSTox-GSID-46638,"DSSTox GSID 46638",Clinofibrato,T6450,S2664,Clinofibrate}

> <pdid>
PD010896

> <targets>
{RAAS,Autophagy,HMG-CoA Reductase (HMGCR)}

> <classes>
{Endocrinology & Hormones,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{2787}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 26  0  0  1  0            999 V2000
    0.1423    1.5763    0.0000 C   0  0
    0.0479    0.0793    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -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
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.8524   -0.2919    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 15  1  6
 16  6  1  0
 16 10  1  0
  7 17  1  0
 17  3  1  0
 17 18  1  1
 18 19  2  3
 19 20  1  0
 20  3  1  0
 20 21  1  1
 20 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14239

> <plate>
PLATE 003

> <well>
D10

> <supplier_cmpd_name>
Gestodene

> <ctcr_id>
7133

> <supplier_cmpd_id>
T1490

> <smiles>
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C

> <pd_targets>
{PGR,LMNA,FFP}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein",Enzyme,"Nuclear receptor",Transferase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor su
bfamily 3 group C member 3"}

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

> <pathway_reactome>
{"Metabolism of proteins","Cell Cycle","Post-translational protein modification",Mitotic,SUMOylation,"M Phase","SUMO E3 ligases SUMOylate target proteins","Mitotic Metaphase and Anaphase","SUMOylation
 of intracellular receptors","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"contraceptive agent"}

> <synonyms>
{GESTODENE,60282-87-3,60282873,Gestoden,"Gestodenum (INN-Latin)","Gestodenum (INNLatin)","Gestodeno (INN-Spanish)","Gestodeno (INNSpanish)","SH B 331",UNII-1664P6E6MI,UNII1664P6E6MI,1664P6E6MI,SH-B-33
1,SHB331,Gestinol,"18,19-Dinorpregna-4,15-dien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17a)-","18,19Dinorpregna4,15dien20yn3one, 13ethyl17hydroxy, (17a)",DSSTox_CID_26478,DSSToxCID26478,DSSTox-CID-26478,"
DSSTox CID 26478",DSSTox_RID_81649,DSSToxRID81649,DSSTox-RID-81649,"DSSTox RID 81649",DS,T1490,S1376,Gestodene}

> <pdid>
PD000497

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{3033968}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14240

> <plate>
PLATE 003

> <well>
D11

> <supplier_cmpd_name>
Naltrexone hydrochloride

> <ctcr_id>
5424

> <supplier_cmpd_id>
T0963

> <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_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14241

> <plate>
PLATE 003

> <well>
E2

> <supplier_cmpd_name>
Ginkgolide A

> <ctcr_id>
3005

> <supplier_cmpd_id>
T2749

> <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_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14242

> <plate>
PLATE 003

> <well>
E3

> <supplier_cmpd_name>
Ginkgolide C

> <ctcr_id>
3005

> <supplier_cmpd_id>
T2750

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 31  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0  1  0  0  0
   -2.1132    4.3307    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4768    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  1  0  0  0
   -2.4603    4.8674    0.0000 O   0  0
   -3.5120    5.9380    0.0000 C   0  0
   -3.1105    7.3833    0.0000 C   0  0
   -4.9646    5.5636    0.0000 O   0  0
   -0.5492    6.6304    0.0000 C   0  0
    0.9144    6.9591    0.0000 C   0  0
   -1.5653    7.7338    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
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10  4  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  2  0
  5 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  3
 28  2  1  0
 28 21  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14243

> <plate>
PLATE 003

> <well>
E4

> <supplier_cmpd_name>
Farlutin

> <ctcr_id>
7024

> <supplier_cmpd_id>
T1261

> <smiles>
C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(C)=O)C(C)=O)[C@@]4(C)CCC(=O)C=C14

> <pd_targets>
{NR3C2,PGR,SHBG,AKR1C2,AR,NR3C1,ALDH1A1,ESR1,ESR2,AKR1C3,AKR1C1,LMNA,NPSR1,CYP3A4,ABCC4,ABCB11,HRH2,ABCB1,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG
3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Other nuclear protein","Membrane receptor",Transporter,"Ion channel","Nuclear receptor",Protease,Oxidoreductase,"Family A G protein-coupled receptor"
,"Cytochrome P450","Primary active transporter","Ligand-gated ion channel","Nuclear hormone receptor subfamily 3","Cysteine protease","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","ATP
-binding cassette","Small molecule receptor (family A GPCR)","GABA-A receptor","Nuclear hormone receptor subfamily 3 group C","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group A"
,"Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","ABCC subfamily","ABCB subfamily","Monoamine receptor","Nuclear hormone receptor subfamily 3 group C member 2","Cysteine protease 
C1A family","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone rec
eptor subfamily 3 group A member 1","Neuropeptide receptor","Cytochrome P450 3A4","Histamine receptor"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Steroid hormone receptors",
"Prostaglandin synthases","Neuropeptide S receptor","CYP3 family","ABCC subfamily","ABCB subfamily","Histamine receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Cell Cycle",Disease,Hemostasis,"Post-translational protein modification","Metabolism of lipids","RNA Polymerase II Transcription
","Biological oxidations",Mitotic,"Infectious disease","Platelet activation","signaling and aggregation","Abacavir transport and metabolism",SUMOylation,"Metabolism of steroids","Generic Transcription
 Pathway","Phase I - Functionalization of compounds","M Phase","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Abacav
ir transmembrane transport","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Ethanol oxidation","Mi
totic Metaphase and Anaphase","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Platelet degranulation","Transcriptional regulation by RUNX1","SUMOylation of intracellular 
receptors","Synthesis of bile acids and bile salts","RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Mitotic Anaphase","Anti-inflamm
atory response favouring Leishmania parasite infection","Biosynthesis of maresins","RUNX1 regulates estrogen receptor mediated transcription","Synthesis of bile acids and bile salts via 24-hydroxychol
esterol","RUNX2 regulates osteoblast differentiation","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Synthesis of bil
e acids and bile salts via 7alpha-hydroxycholesterol","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1,PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{"Medroxyprogesterone acetate",71-58-9,71589,"Medroxyprogesterone 17-acetate","Medroxyprogesterone 17acetate",Metigestrona,Provera,Farlutin,Gestapuran,Perlutex,Veramix,Methylacetoxyprogesterone,"Medro
xyacetate progesterone",Depo-Provera,DepoProvera,Depcorlutin,Deporone,Lutopolar,Nadigest,Prodasone,P,S2567,SAM002564220,CPD000653524}

> <pdid>
PD001874

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{6279}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 31  0  0  1  0            999 V2000
   -1.8114   -5.1333    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -3.6655   -3.3136    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
   -0.2673   -5.4828    0.0000 C   0  0
    2.2131   -4.7105    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  1
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  6
 19 21  1  0
 21  9  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24  5  1  0
 24  8  1  0
 24 25  1  6
  5 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14244

> <plate>
PLATE 003

> <well>
E5

> <supplier_cmpd_name>
Megestrol acetate

> <ctcr_id>
5247

> <supplier_cmpd_id>
T1284

> <smiles>
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O

> <pd_targets>
{POLB,AR,HIF1A,NPSR1,PGR,LMNA,NR3C1,ABCB11,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein",Transporter,Protease,"Nuclear receptor","Family A G protein-coupled receptor","Primary active transporter","Cytochrome P450",
"Cysteine protease","Nuclear hormone receptor subfamily 3","Peptide receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 2","Cysteine protease CA clan","Nuclear hormone receptor su
bfamily 3 group C","Short peptide receptor (family A GPCR)","ABCB subfamily","Cytochrome P450 family 2C","Cysteine protease C1A family","Nuclear hormone receptor subfamily 3 group C member 4","Neurope
ptide receptor","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","ATP-binding cassette transporter family","Cytochrome P450","Steroid hormone receptors","Neuropeptide S recept
or","ABCB subfamily","CYP2 family: drug metabolising subset","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Cellular responses to external stimuli",Disease,"Cell Cycle",Metabolism,"Metabolism of proteins","Base Excision Repair","RNA Polymerase II Transcriptio
n","Cellular responses to stress","Infectious disease",Mitotic,"Metabolism of lipids","Biological oxidations","Post-translational protein modification","Resolution of Abasic Sites (AP sites)","Generic
 Transcription Pathway","Cellular response to hypoxia","Leishmania infection","M Phase","Metabolism of steroids","Phase I - Functionalization of compounds",SUMOylation,"Resolution of AP sites via the 
multiple-nucleotide patch replacement pathway","Transcriptional regulation by RUNX2","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival
","Mitotic Metaphase and Anaphase","FOXO-mediated transcription","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","PCNA-D
ependent Long Patch Base Excision Repair","RUNX2 regulates bone development","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","FOXO-mediated transcription of oxi
dative stress","metabolic and neuronal genes","Synthesis of bile acids and bile salts",Xenobiotics,"SUMOylation of intracellular receptors","RUNX2 regulates osteoblast differentiation","ADORA2B mediat
ed anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","CYP2E1 reactions","Initiation of Nuclear Envelope 
(NE) Reformation"}

> <broad_targets>
{NR3C1,PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{"MEGESTROL ACETATE",595-33-5,595335,Megace,"Megace ES",Magestin,Niagestin,"Megestryl acetate",Megeron,Megestat,Ovaban,Ovarid,Maygace,Pallace,"BDH 1298","SC 10363",Megestrol-17-acetate,Megestrol17acet
ate,NSC-71423,NSC71423,Volidan,SC10363,UNII-TJ2M0FR8ES,UNIITJ2M0FR8ES,17alpha-Hydroxy-6-methylpregn,17alphaHydroxy6methylpregn,T1284,71423,S1304,SAM001246722,Prestw-956,"NSC 71423","Megestrol acetate"
,"Megestrol Acetate",CPD000058691}

> <pdid>
PD001872

> <targets>
{"Androgen Receptor"}

> <classes>
{"synthetic progestin","Endocrinology & Hormones"}

> <pubchem_cids>
{11683}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 26  0  0  1  0            999 V2000
    0.1423    1.5763    0.0000 C   0  0
    0.0479    0.0793    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
   -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
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    2.8524   -0.2919    0.0000 O   0  0
    3.4192   -2.8384    0.0000 C   0  0
    4.4371   -3.9401    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  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 15  1  6
 16  6  1  0
 16 10  1  0
  7 17  1  0
 17  3  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  3  1  0
 20 21  1  1
 20 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14245

> <plate>
PLATE 003

> <well>
E6

> <supplier_cmpd_name>
Levonorgestrel

> <ctcr_id>
619

> <supplier_cmpd_id>
T1263

> <smiles>
CC[C@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C1CC[C@@]2(O)C#C

> <pd_targets>
{PGR,SRD5A1,ESR1,AR,SHBG,NR3C1,LMNA,KMT2A,MEN1,AMPC,SLC6A4}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Secreted protein","Nuclear receptor",Oxidoreductase,"Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subf
amily 3 group A","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormon
e receptor subfamily 3 group C member 1","Other nuclear protein","Epigenetic regulator",Transporter,Reader,Hydrolase,"Electrochemical transporter",Bromodomain,"SLC superfamily of solute carriers","SLC
06 neurotransmitter transporter family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors",Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter trans
porter family","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Gene expression (Transcription)","Post-translational protein modification","Metabolism of lipids","RNA Polymerase II Transcription",SUMOylation,"Metabolism of ste
roids","Generic Transcription Pathway","SUMO E3 ligases SUMOylate target proteins","Metabolism of steroid hormones","Transcriptional regulation by RUNX1","Transcriptional regulation by RUNX2","FOXO-me
diated transcription","SUMOylation of intracellular receptors","Androgen biosynthesis","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regulates bone development","FOXO-mediated tran
scription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates osteoblast differentiation","Cell Cycle","Neuronal System",Mitotic,"Transmission across Chemical Synapses","M Phase","Neu
rotransmitter clearance","Mitotic Metaphase and Anaphase","Serotonin clearance from the synaptic cleft","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Refor
mation"}

> <broad_targets>
{AR,ESR1,PGR,SRD5A1}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{norgestrel,6533-00-2,6533002,Spectrum_001019,Spectrum001019,Spectrum-001019,"Spectrum 001019",Spectrum2_001007,Spectrum2001007,Spectrum2-001007,"Spectrum2 001007",Spectrum3_000525,Spectrum3000525,Spe
ctrum3-000525,"Spectrum3 000525",Spectrum4_000454,Spectrum4000454,Spectrum4-000454,"Spectrum4 000454",Spectrum5_001236,Spectrum5001236,Spectrum5-001236,"Spectrum5 001236",BSPBio_002109,BSPBio002109,BS
PBio-002109,"BSPBio 002109",KBioGR_000868,KBioGR000868,KBioGR-000868,"KBioGR 000868",KBioSS_001499,KBioSS001499,KBioSS-001499,"KBioSS 001499",DivK1c_000608,DivK1c000608,DivK1c-000608,"DivK1c 000608",S
PECTRUM1500441,SPBio_001133,SPBio001133,SPBio-001133,"SPBio 001133",CHEMBL4571597,SCHEMBL14360765,CHEBI:91741,HMS501O10,KB,T1263,T2597,1500441,Levonorgestrel,Norgestrel,NORGESTREL}

> <pdid>
PD001660

> <targets>
{Reactive Oxygen Species}

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

> <pubchem_cids>
{5702096}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 38 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
    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
   -2.6190   11.9982    0.0000 C   0  0
   -3.9218   12.7416    0.0000 O   0  0
   -5.2171   11.9850    0.0000 C   0  0
   -6.5199   12.7285    0.0000 C   0  0
   -7.8151   11.9719    0.0000 C   0  0
   -7.8075   10.4719    0.0000 C   0  0
   -6.5047    9.7285    0.0000 C   0  0
   -5.2095   10.4851    0.0000 C   0  0
   -3.9067    9.7416    0.0000 O   0  0
    7.6990    5.9961    0.0000 C   0  0
    7.6990    4.4961    0.0000 S   0  0
    7.6990    2.9961    0.0000 O   0  0
    6.3997    3.7465    0.0000 O   0  0
    8.9983    3.7465    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  1  0
  9 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 13 14  1  0
 14 15  1  0
  7 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
 22 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  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 24  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14246

> <plate>
PLATE 003

> <well>
E7

> <supplier_cmpd_name>
Doxazosin mesylate

> <ctcr_id>
3185

> <supplier_cmpd_id>
T0101

> <smiles>
COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4.C[S](O)(=O)=O

> <pd_targets>
{GLA,GAA,MAPT,KMT2A,MEN1,ALDH1A1,HPGD,LMNA,KDM4E,FTL,POLB,PMP22,RORC,FFP,BLM,GMNN,NS1,HLA-A,ADRA1D,ADRA1A,ADRA1B,KCNH2,ADRA2C,HTR4,ADRA2A,MMP1,ABCC4,ABCB11,ADRB2,HTR2B,SLC6A4,MTOR,HTR2C,SLC6A3,KCNH6,K
CNH7}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein","Epigenetic regulator","Other nuclear protein","Unclassified protein","Transcription factor","Surface antigen","Membrane receptor","Ion channel",Transporter,Hydrolase
,Reader,Oxidoreductase,Eraser,"Nuclear receptor",Transferase,"Family A G protein-coupled receptor","Voltage-gated ion channel",Protease,"Primary active transporter","Electrochemical transporter",Kinas
e,Bromodomain,"Lysine demethylase","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Potassium channels","Metallo protease","ATP-binding cassette","SLC superfamily of s
olute carriers","Protein Kinase","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Voltage-gated potassium channel","Metallo protease MAM clan","ABCC sub
family","ABCB subfamily","SLC06 neurotransmitter transporter family","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Adrenergic receptor","Serotonin receptor",
"Metallo protease M10A subfamily","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"3.2.1.- Glycosidases","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","G protein-coupled receptors","Voltage-gated ion c
hannels","Peptidases and proteinases","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)","Prostaglandin synthases","1.14.11.- Histone demethylases","
1F. Retinoic acid-related orphans",Adrenoceptors,"Potassium channels","5-Hydroxytryptamine receptors","MA: Metallo (M) Peptidases","ABCC subfamily","ABCB subfamily","SLC6 neurotransmitter transporter 
family",Atypical,"2.1.1.43 Histone methyltransferases (HMTs)","Voltage-gated potassium channels","M10: Matrix metallopeptidase","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-relat
ed kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Neuronal System","Cell Cycle","Vesicle-mediated transport","DNA Repair","Developmental Biology","Gene expression (Transcription)","Immune System","Signal Transduction","Muscle con
traction",Hemostasis,"Metabolism of lipids","Diseases of metabolism","Transmission across Chemical Synapses","Biological oxidations",Mitotic,"Membrane Trafficking","Base Excision Repair","Nervous syst
em development","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","Adaptive Immune System","Signaling by GPCR","Cardiac conduction","Infectious disease","Cytokine Signaling in Immune 
system","Platelet activation","signaling and aggregation","Disorders of transmembrane transporters","Sphingolipid metabolism","Diseases of carbohydrate metabolism","Neurotransmitter receptors and post
synaptic signal transmission","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","trans-Golgi Network Vesicle Budding","Resolution of Abas
ic Sites (AP sites)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","Homology Directed Repair","Mitotic G1 phase and G1/S transition","Class I MHC med
iated antigen processing & presentation","GPCR ligand binding","Phase 3 - rapid repolarisation","Leishmania infection","Signaling by Interleukins","Response to elevated platelet cytosolic Ca2+","Metab
olism of steroids","Neurotransmitter clearance","SLC transporter disorders","Glycosphingolipid metabolism","Glycogen storage diseases","Activation of NMDA receptors and postsynaptic events","Ethanol o
xidation","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Golgi Associated Vesicle Biogenesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Tran
scriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Antigen processing-Cross presentation","Class A/1 (Rhodopsin-like rece
ptors)","Leishmania parasite growth and survival","Interleukin-4 and Interleukin-13 signaling","Platelet degranulation","Bile acid and bile salt metabolism","Serotonin clearance from the synaptic clef
t","Transcriptional Regulation by TP53","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Transcriptional regulation by RUNX1","Glycogen storage disease type II (GAA)","Post NMDA rece
ptor activation events","Biosynthesis of D-series resolvins","Mitotic Anaphase","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homol
ogous Recombination (HRR)","Activation of the pre-replicative complex","Endosomal/Vacuolar pathway","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection
","Synthesis of bile acids and bile salts","Regulation of TP53 Activity","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","Activation of AMPK downstream of NMDAR
s","Nuclear Envelope (NE) Reassembly","Homologous DNA Pairing and Strand Exchange",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7
alpha-hydroxycholesterol","Serotonin receptors","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and stran
d exchange","Regulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{CHEBI:4709,EU-0100474,EU0100474,"EU 0100474",FT-0625592,FT0625592,"FT 0625592",SW197099-3,SW1970993,"SW197099 3","Doxazosin mesylate",77883-43-3,77883433,"77883 43 3",Cardura,Carduran,Cardular,"Cardu
ra XL",Cardenalin,Dedralen,Progandol,Tensiobas,"Doxazosin (mesylate)","Doxazosin mesilate","UK 33274 mesylate",MLS000028455,Do,T0101,S1324,1505976,Prestw-858,"Doxazosin Mesylate","DOXAZOSIN MESYLATE"}

> <pdid>
PD003016

> <targets>
{"Adrenergic Receptor"}

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

> <pubchem_cids>
{25137856,45039113,62978}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 35  0  0  1  0            999 V2000
   -6.6955   -2.9861    0.0000 O   0  0
   -5.4000   -2.2300    0.0000 C   0  0
   -5.4000   -0.7400    0.0000 C   0  0
   -4.0900    0.0000    0.0000 C   0  0
   -2.8000   -0.7400    0.0000 C   0  0  1  0  0  0
   -2.7950    0.7600    0.0000 C   0  0
   -2.8000   -2.2300    0.0000 C   0  0
   -4.0900   -2.9700    0.0000 C   0  0
   -1.4900   -2.9700    0.0000 C   0  0
   -0.1900   -2.2300    0.0000 C   0  0  1  0  0  0
    1.1067   -2.9857    0.0000 C   0  0
    2.4085   -2.2405    0.0000 O   0  0
    1.1016   -4.4865    0.0000 O   0  0
    2.3976   -5.2417    0.0000 C   0  0
   -0.1900   -0.7400    0.0000 C   0  0  2  0  0  0
   -1.4900    0.0000    0.0000 C   0  0  1  0  0  0
   -0.1400    0.7100    0.0000 O   0  0
   -1.4900    1.4700    0.0000 C   0  0  2  0  0  0
   -0.1900    2.2200    0.0000 C   0  0
    1.1100    1.4700    0.0000 C   0  0  1  0  0  0
    1.3239    2.9547    0.0000 C   0  0
    1.1100    0.0000    0.0000 C   0  0  1  0  0  0
    2.5000   -0.7200    0.0000 C   0  0
    3.3100    0.2700    0.0000 C   0  0
    2.6000    1.8300    0.0000 C   0  0  2  0  0  0
    4.5900    2.6500    0.0000 O   0  0
    5.0000    3.8400    0.0000 C   0  0
    6.4628    4.1720    0.0000 O   0  0
    3.6300    5.2300    0.0000 C   0  0
    1.9000    3.5200    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  3
  8  2  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  2  0
 11 13  1  0
 13 14  1  0
 15 10  1  6
 15 16  1  0
 16  5  1  0
 16 17  1  6
 18 17  1  6
 18 16  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 15  1  0
 22 23  1  1
 23 24  1  0
 25 24  1  6
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14247

> <plate>
PLATE 003

> <well>
E8

> <supplier_cmpd_name>
Eplerenone

> <ctcr_id>
11179

> <supplier_cmpd_id>
T0083

> <smiles>
O=C1CC[C@@]2(C)C(=C1)C[C@@H](C(=O)OC)[C@@H]1[C@]32O[C@@H]3C[C@@]2(C)[C@H]1CC[C@@]12OC(=O)CC1

> <pd_targets>
{PGR,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 3","Nuclear hormon
e receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 2"}

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

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","FOXO-mediated transcription","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{NR3C2}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{Eplerenone,Epoxymexrenone,Inspra,107724-20-9,107724209,Selara,SC-66110,SC66110,Epleremone,CGP-30083,CGP30083,UNII-6995V82D0B,UNII6995V82D0B,"Cgp 30083",CHEMBL1095097,CHEBI:31547,6995V82D0B,"HSDB 7522
",NCGC00159559-02,NCGC0015955902,DSSTox_CID_26094,DSSToxCID26094,DSSTox-CID-26094,"DSSTox CID 26094",DSSTox_RID_81333,DSSToxRID81333,DSSTox-RID-81333,"DSSTox RID 81333",DSSTox_GSID_46094,DSSToxGSID460
94,DSSTox-GSID-46094,"DSSTox GSID 46094",(+)-Eplerenone,(+)Eplerenone,I,T0083}

> <pdid>
PD000356

> <targets>
{"Mineralocorticoid Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{443872}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 35 39  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -1.1612   -2.6174    0.0000 O   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -4.8038   -4.2715    0.0000 O   0  0
   -6.0678   -3.4640    0.0000 C   0  0
   -5.6905   -2.0122    0.0000 C   0  0
   -4.1931   -1.9226    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 Cl  0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  2  0
 23 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14248

> <plate>
PLATE 003

> <well>
E9

> <supplier_cmpd_name>
Mometasone furoate

> <ctcr_id>
6461

> <supplier_cmpd_id>
T1531

> <smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)CCl

> <pd_targets>
{NR3C1,AMPC,PGR,SLCO1B3,SLCO1B1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,Transporter,"Nuclear receptor",Hydrolase,"Electrochemical transporter","Nuclear hormone receptor subfamily 3","SLC superfamily of solute carriers","Nuclear hormone recep
tor subfamily 3 group C","SLC21/SLCO family of organic anion transporting polypeptides","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,Transporters,"Nuclear hormone receptors","SLC superfamily of solute carriers","Steroid hormone receptors","SLCO family of organic anion transporting polypeptides","3C. 3-Ketosteroid recepto
rs"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins",Metabolism,"RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of lipids","Generic Transcription Pathway
",SUMOylation,"Metabolism of steroids","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","Bile acid and bile salt metabolism","FOXO-mediated transcription of oxidative stress",
"metabolic and neuronal genes","SUMOylation of intracellular receptors","Recycling of bile acids and salts"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW57,"mometasone furoate",83919-23-7,83919237,Nasonex,"Mometasone fuorate","mometasone 17-furoate","mometasone 17furoate","Sch 32088",UNII-04201GDN4R,UNII04201GDN4R,Asmanex,CHEMBL1161,CHEBI:47564,
04201GDN4R,Danitin,Ecural,Elomet,DSSTox_CID_3333,DSSToxCID3333,DSSTox-CID-3333,"DSSTox CID 3333","Asmanex Twisthaler",DSSTox_RID_76981,DSSToxRID76981,DSSTox-RID-76981,"DSSTox RID 76981",DSSTox_GSID_2,
DSSToxGSID2,DSSTox-GSID-2,"DSSTox GSID 2",T1531,Prestw-572,"Mometasone furoate"}

> <pdid>
PD000908

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{441336}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2999   -2.2084    0.0000 C   0  0
    1.2998   -3.7084    0.0000 O   0  0
    2.6000   -1.4586    0.0000 N   0  0
    3.8999   -2.2087    0.0000 C   0  0
    5.2000   -1.4588    0.0000 C   0  0
    6.4993   -0.7094    0.0000 N   0  0
   -1.3002   -2.2088    0.0000 N   0  0
   -1.3013   -3.7096    0.0000 C   0  0
   -0.0025   -4.4601    0.0000 O   0  0
   -2.6011   -4.4599    0.0000 C   0  0
   -2.6044   -5.9599    0.0000 C   0  0
   -3.9051   -6.7071    0.0000 C   0  0
   -5.2025   -5.9543    0.0000 C   0  0
   -5.1993   -4.4543    0.0000 C   0  0
   -3.8986   -3.7071    0.0000 C   0  0
   -6.5038   -6.7019    0.0000 N   0  0
   -6.5095   -8.2019    0.0000 C   0  0
   -7.8113   -8.9471    0.0000 C   0  0
   -9.1075   -8.1923    0.0000 N   0  0
   -9.1019   -6.6923    0.0000 C   0  0
   -7.8001   -5.9471    0.0000 C   0  0
  -10.4116   -8.9351    0.0000 C   0  0
  -11.7075   -8.1780    0.0000 C   0  0
  -13.0108   -8.9205    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14249

> <plate>
PLATE 003

> <well>
E10

> <supplier_cmpd_name>
Balicatib

> <ctcr_id>
11725

> <supplier_cmpd_id>
T1850

> <smiles>
C1CCCCC1(C(=O)NCC#N)NC(=O)c1ccc(cc1)N1CCN(CC1)CCC

> <pd_targets>
{CTSK,CTSS,CTSB,CTSL,CTSD}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Aspartic protease","Cysteine protease CA clan","Aspartic protease AA clan","Cysteine protease C1A family","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","AA: Aspartic (A) Peptidases","C1: Papain","A1: Pepsin"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"Signal Transduction","RNA Polymerase II Transcription","Adaptive Immune System","Innate Immune System","Infectious disease","Signaling by Nu
clear Receptors","Generic Transcription Pathway","Class I MHC mediated antigen processing & presentation","Toll-like Receptor Cascades","SARS-CoV Infections","ESR-mediated signaling","Transcriptional 
regulation by RUNX1","Antigen processing-Cross presentation","Trafficking and processing of endosomal TLR","SARS-CoV-1 Infection","Estrogen-dependent gene expression","RUNX1 regulates transcription of
 genes involved in differentiation of keratinocytes","Endosomal/Vacuolar pathway","Attachment and Entry"}

> <broad_targets>
{CTSK}

> <broad_moa>
{"cathepsin inhibitor"}

> <synonyms>
{BCP09098,Balicatib,354813-19-7,354813197,AAE581,AAE-581,"AAE 581",UNII-E00MVC7O57,UNIIE00MVC7O57,N-(1-(cyanomethylcarbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamide,N(1(cyanomethylcarbamoyl)cy
clohexyl)4(4propylpiperazin1yl)benzamide,CHEMBL371064,E00MVC7O57,"Balicatib (INN)","Balicatib, AAE-581","Balicatib, AAE581",GTPL7861,SCHEMBL1587772,BDBM19855,A,T1850}

> <pdid>
PD012703

> <targets>
{Cathepsin K,Cathepsin}

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

> <pubchem_cids>
{10201696}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 26 28  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 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
   -6.4995    3.7432    0.0000 C   0  0
   -6.4965    5.2441    0.0000 O   0  0
   -5.1957    5.9927    0.0000 C   0  0
   -5.1904    7.4927    0.0000 C   0  0
   -3.8888    8.2382    0.0000 C   0  0
   -2.5924    7.4838    0.0000 C   0  0
   -2.5975    5.9838    0.0000 C   0  0
   -3.8991    5.2382    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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 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  2  0
 23 18  1  0
 16 24  2  0
 24 12  1  0
  9 25  1  0
 25 26  2  0
 26  6  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14250

> <plate>
PLATE 003

> <well>
E11

> <supplier_cmpd_name>
GW 9508

> <ctcr_id>
5079

> <supplier_cmpd_id>
T1781

> <smiles>
OC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1

> <pd_targets>
{FFAR1,RORC,PTGER3,ALD,FFAR4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Lipid-like
 ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Free fatty acid receptor","Nuclear hormone receptor subfamily 1 group F member 3","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Free fatty acid receptors","1F. Retinoic acid-related orphans","Prostanoid receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction","Integration of energy metabolism","RNA Polymerase II Transcription","Signaling by GPCR","Regulation of insulin secretion","Generic 
Transcription Pathway","GPCR ligand binding","Free fatty acids regulate insulin secretion","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Fatty Acids bound to GPR40 (FFA
R1) regulate insulin secretion","RUNX3 Regulates Immune Response and Cell Migration","Eicosanoid ligand-binding receptors","Free fatty acid receptors","Prostanoid ligand receptors"}

> <broad_targets>
{FFAR1,FFAR4}

> <broad_moa>
{"free fatty acid receptor agonist","G protein-coupled receptor agonist"}

> <synonyms>
{GW9508,885101-89-3,885101893,GW-9508,"GW 9508","3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid","3(4((3Phenoxybenzyl)amino)phenyl)propanoic acid",UNII-4T77GYP2CS,UNII4T77GYP2CS,"Benzenepropanoic 
acid, 4-(((3-phenoxyphenyl)methyl)amino)-","Benzenepropanoic acid, 4(((3phenoxyphenyl)methyl)amino)","3-(4-(3-phenoxybenzylamino)phenyl)propanoic acid","3(4(3phenoxybenzylamino)phenyl)propanoic acid",
4T77GYP2CS,4-(((3-Phenoxyphen,4(((3Phenoxyphen,T1781,S8014}

> <pdid>
PD010267

> <targets>
{GPR}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{11595431}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.6428    5.2250    0.0000 N   0  0
   -8.1110    5.5322    0.0000 C   0  0
   -8.8568    4.2308    0.0000 C   0  0
   -7.8496    3.1193    0.0000 S   0  0
   -8.7276    6.8977    0.0000 C   0  0
  -10.2209    7.0477    0.0000 O   0  0
  -10.8385    8.4155    0.0000 C   0  0
  -12.3308    8.5676    0.0000 C   0  0
  -12.9453    9.9360    0.0000 C   0  0
  -12.0676   11.1523    0.0000 C   0  0
  -10.5753   11.0003    0.0000 C   0  0
   -9.9608    9.6320    0.0000 C   0  0
  -12.6824   12.5214    0.0000 N   0  0
  -14.1412   12.8109    0.0000 C   0  0
  -14.3004   14.3024    0.0000 N   0  0
  -12.9311   14.9148    0.0000 N   0  0
  -11.9256   13.8017    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14251

> <plate>
PLATE 003

> <well>
F2

> <supplier_cmpd_name>
MBX2982

> <ctcr_id>
11726

> <supplier_cmpd_id>
T1793

> <smiles>
CCc1cnc(nc1)N1CCC(CC1)c1nc(cs1)COc1ccc(cc1)n1cnnn1

> <pd_targets>
{GPR119}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{MBX-2982,MBX2982,1037792-44-1,1037792441,"MBX 2982",UNII-B5TRY67L51,UNIIB5TRY67L51,B5TRY67L51,CHEMBL3260505,cc-550,cc550,C22H24N8OS,SCHEMBL1118326,GTPL10166,DTXSID20146055,HMS3747K07,AMY39989,AOB8778
8,BCP04581,EX-A1003,EXA1003,4756AF,BDBM50013909,MFCD22628771,ZINC73069252,AKOS025405273,BCP90000,T1793}

> <pdid>
PD012603

> <targets>
{GPR119}

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

> <pubchem_cids>
{25025505}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14252

> <plate>
PLATE 003

> <well>
F3

> <supplier_cmpd_name>
Naloxone hydrochloride

> <ctcr_id>
4880

> <supplier_cmpd_id>
T0102

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 40 41  0  0  1  0            999 V2000
   13.3213   -7.3575    0.0000 Na  0  3
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.3217   -3.0628    0.0000 O   0  0
    7.0583   -0.4784    0.0000 O   0  5
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 O   0  0
    3.9195   -5.8781    0.0000 C   0  0
    4.5250   -7.2514    0.0000 P   0  0
    3.0337   -7.0896    0.0000 O   0  0
    3.6391   -8.4629    0.0000 C   0  0
    4.2445   -9.8362    0.0000 C   0  0
    3.3587  -11.0477    0.0000 C   0  0
    3.9641  -12.4210    0.0000 C   0  0
    3.0783  -13.6325    0.0000 C   0  0
    3.6814  -15.0060    0.0000 C   0  0
    2.7936  -16.2150    0.0000 C   0  0
    1.3026  -16.0507    0.0000 C   0  0
    0.6994  -14.6773    0.0000 C   0  0
    1.5872  -13.4683    0.0000 C   0  0
    6.0170   -7.4133    0.0000 O   0  0
    6.6237   -8.7860    0.0000 C   0  0  1  0  0  0
    5.7403   -9.9993    0.0000 C   0  0
    6.3482  -11.3706    0.0000 C   0  0
    4.7459   -9.8935    0.0000 C   0  0
    8.1157   -8.9479    0.0000 O   0  0
    8.7225  -10.3206    0.0000 C   0  0
    7.8371  -11.5314    0.0000 O   0  0
   10.2145  -10.4824    0.0000 C   0  0
   10.8209  -11.8544    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  3 13  1  1
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 19 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
M  CHG  2   1   1  15  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14253

> <plate>
PLATE 003

> <well>
F4

> <supplier_cmpd_name>
Fosinopril sodium

> <ctcr_id>
11193

> <supplier_cmpd_id>
T1489

> <smiles>
[Na+].N1([C@@H](C[C@H](C1)C1CCCCC1)C(=O)[O-])C(=O)CP(=O)(CCCCc1ccccc1)O[C@@H](C(C)C)OC(=O)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FOSINOPRIL SODIUM",88889-14-9,88889149,"Monopril (TN)","Fosinopril sodium (USP)","Fosinopril sodium (Monopril)",s2095,CCG-270149,CCG270149,"Fosinopril sodium, >=98 (HPLC), powder",D00622,"Fosinopril
 sodium","European Pharmacopoeia (EP) Reference Standard",T1489}

> <pdid>

> <targets>
{ACE}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{23667962}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 67 68  0  0  0  0            999 V2000
   21.9243   -2.6257    0.0000 Ca  0  2
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    1.3132   -8.2519    0.0000 O   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9148   -9.7490    0.0000 C   0  0
    2.6171  -10.5012    0.0000 O   0  5
    5.2149  -10.4971    0.0000 O   0  0
   -0.0031    3.0008    0.0000 N   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6044    4.4969    0.0000 C   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6017    2.9971    0.0000 O   0  0
   18.1070   -0.7459    0.0000 C   0  0
   16.8090   -1.4977    0.0000 C   0  0
   16.8116   -2.9977    0.0000 C   0  0
   15.5077   -0.7500    0.0000 C   0  0
   15.5077    0.7500    0.0000 N   0  0
   14.2087    1.5000    0.0000 C   0  0
   12.9096    0.7500    0.0000 N   0  0
   12.9096   -0.7500    0.0000 C   0  0
   11.6099   -1.5004    0.0000 C   0  0
   10.3096   -0.7525    0.0000 C   0  0
    9.0118   -1.5046    0.0000 C   0  0
    9.0142   -3.0046    0.0000 C   0  0
    7.7163   -3.7566    0.0000 F   0  0
   10.3144   -3.7525    0.0000 C   0  0
   11.6122   -3.0004    0.0000 C   0  0
   14.2087   -1.5000    0.0000 C   0  0
   14.2118   -3.0008    0.0000 C   0  0
   15.5126   -3.7494    0.0000 C   0  0
   15.5157   -5.2502    0.0000 C   0  0
   14.2179   -6.0025    0.0000 O   0  0
   16.8165   -5.9988    0.0000 C   0  0
   16.8196   -7.4996    0.0000 C   0  0
   15.5219   -8.2519    0.0000 O   0  0
   18.1204   -8.2481    0.0000 C   0  0
   18.1235   -9.7490    0.0000 C   0  0
   16.8258  -10.5012    0.0000 O   0  5
   19.4236  -10.4971    0.0000 O   0  0
   14.2056    3.0008    0.0000 N   0  0
   15.5033    3.7531    0.0000 C   0  0
   12.9047    3.7494    0.0000 S   0  0
   11.6043    4.4969    0.0000 C   0  0
   12.9016    5.2494    0.0000 O   0  0
   11.6070    2.9971    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  9 17  2  0
 17  5  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 43  1  0
 42 50  2  0
 50 38  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 40 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  2  0
 64 67  2  0
M  CHG  3   1   2  27  -1  60  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14254

> <plate>
PLATE 003

> <well>
F5

> <supplier_cmpd_name>
Rosuvastatin calcium

> <ctcr_id>
2984

> <supplier_cmpd_id>
T1510

> <smiles>
[Ca++].CC(C)c1nc(nc(c2ccc(F)cc2)c1C=CC(O)CC(O)CC([O-])=O)N(C)[S](C)(=O)=O.CC(C)c3nc(nc(c4ccc(F)cc4)c3C=CC(O)CC(O)CC([O-])=O)N(C)[S](C)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3651I14,HMS3871N03,"Rosuvastatin calcium",147098-20-2,147098202,MFCD04112702,AK-72882,AK72882,SY073043,FT-0631176,FT0631176,FT-0658240,FT0658240,S2169,"Rosuvastatin Calcium"}

> <pdid>

> <targets>
{RAAS}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{16413926}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 35 37  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.3532    3.3674    0.0000 O   0  0
   -1.2990    0.7500    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 N   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
    7.7845  -10.5149    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    5.1873  -10.5179    0.0000 O   0  0
    5.1895  -12.0188    0.0000 C   0  0
    3.8913  -12.7719    0.0000 C   0  0
    3.8934  -14.2719    0.0000 F   0  0
    2.5909  -12.0241    0.0000 F   0  0
    2.5934  -13.5239    0.0000 F   0  0
  2  1  1  6
  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
  9 14  1  0
 14  6  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  2 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
 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_L2400_Endocrinology hormones library

> <id>
14255

> <plate>
PLATE 003

> <well>
F6

> <supplier_cmpd_name>
Silodosin

> <ctcr_id>
8198

> <supplier_cmpd_id>
T1504

> <smiles>
C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc3ccccc3OCC(F)(F)F

> <pd_targets>
{ADRA1A,GSC2,ADRA1B,ADRA1D,KCNH2,SCN5A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated so
dium channel","Monoamine receptor","Voltage-gated potassium channel","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels",Adrenoceptors,"Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Developmental Biology","Signaling by GPCR","Cardiac conduction","Nervous system development","GPCR ligand binding","Phase 3 - rapid repolarisation","Axon g
uidance","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Amine ligand-binding receptors","Interaction between L1 and Ankyrins",Adrenoceptors}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{Silodosin,160970-54-7,160970547,Rapaflo,Urief,Silodyx,KMD-3213,KMD3213,Urorec,"KMD 3213",UNII-CUZ39LUY82,UNIICUZ39LUY82,KAD-3213,KAD3213,CUZ39LUY82,CHEMBL24778,Silodosin-d6,Silodosind6,Rapflo,"KAD 32
13","Silodosin (INN:BAN)","Rapaflo (TN)","Silodosin (Rapaflo)","Urief (TN)","Silodosin (JP17/INN)",S1613}

> <pdid>
PD009321

> <targets>
{"Adrenergic Recepto"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{5312125}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 26 29  0  0  0  0            999 V2000
   -0.0435   -3.3830    0.0000 C   0  0
    1.3788   -3.8597    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    0.9506   -6.4954    0.0000 C   0  0
   -0.5412   -6.3317    0.0000 C   0  0
   -1.1447   -4.9584    0.0000 O   0  0
   -1.4292   -7.5406    0.0000 O   0  0
    3.3368   -5.2925    0.0000 C   0  0
    4.3368   -6.4106    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    6.2733   -4.6785    0.0000 C   0  0
    7.7415   -4.3715    0.0000 F   0  0
    5.2733   -3.5605    0.0000 C   0  0
    3.8050   -3.8675    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 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
  5  7  2  0
  3  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  2  2  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  2  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14256

> <plate>
PLATE 003

> <well>
F7

> <supplier_cmpd_name>
Timapiprant

> <ctcr_id>
6147

> <supplier_cmpd_id>
T2664

> <smiles>
Cc1n(CC(O)=O)c2ccc(F)cc2c1Cc3ccc4ccccc4n3

> <pd_targets>
{PTGDR,PTGDR2,AKR1B1,PTGIR}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- Oxidoreductases","Prostanoid receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Metabolism of lipids","Leishmania infection","GPCR ligand binding","Metabolism of steroids","Leishmania parasite gro
wth and survival","Class A/1 (Rhodopsin-like receptors)","Metabolism of steroid hormones","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","Pr
egnenolone biosynthesis","ADORA2B mediated anti-inflammatory cytokines production","Prostanoid ligand receptors"}

> <broad_targets>
{PTGDR2}

> <broad_moa>
{"CRTH receptor antagonist"}

> <synonyms>
{851723-84-7,851723847,OC000459,timapiprant,"2-(5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)-1H-indol-1-yl)acetic acid","2(5fluoro2methyl3(quinolin2ylmethyl)1Hindol1yl)acetic acid",OC-459,OC459,OC-000459
,UNII-04XB9TB8OL,UNII04XB9TB8OL,04XB9TB8OL,CHEMBL560993,"1H-Indole-1-acetic acid, 5-fluoro-2-methyl-3-(2-quinolinylmethyl)-","1HIndole1acetic acid, 5fluoro2methyl3(2quinolinylmethyl)",2-(5-fluoro-2-me
,2(5fluoro2me,T2664,S2822,Timapiprant}

> <pdid>
PD010557

> <targets>
{GPR,"GPR GPR"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{11462174}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 17 17  0  0  0  0            999 V2000
    7.7808  -10.5183    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 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    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  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
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 10  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14257

> <plate>
PLATE 003

> <well>
F8

> <supplier_cmpd_name>
GTPL5846

> <ctcr_id>
12740

> <supplier_cmpd_id>
T2036

> <smiles>
CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1

> <pd_targets>
{GPR84}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <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>
.

> <synonyms>
{6-OAU,6OAU,83797-69-7,83797697,GTPL5846,6-n-octylaminouracil,6noctylaminouracil,"6-(octylamino)-1H-pyrimidine-2,4-dione","6(octylamino)1Hpyrimidine2,4dione","2,4(1H,3H)-Pyrimidinedione, 6-(octylamino
)-","2,4(1H,3H)Pyrimidinedione, 6(octylamino)",CHEMBL3827832,"6-(Octylamino)-2,4(1H,3H)-pyrimidinedione","6(Octylamino)2,4(1H,3H)pyrimidinedione","6-n-octyl aminouracil","6noctyl aminouracil",SCHEMBL1
7375502,GTPL-5846,AOB5,T2036}

> <pdid>
PD017728

> <targets>
{GPR84}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein}

> <pubchem_cids>
{10354234}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 24 26  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0127    6.0039    0.0000 F   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 Br  0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  5  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14258

> <plate>
PLATE 003

> <well>
F9

> <supplier_cmpd_name>
Ponalrestat

> <ctcr_id>
11729

> <supplier_cmpd_id>
T2013

> <smiles>
OC(=O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12

> <pd_targets>
{LEF,AKR1B1,AKR1A1,KMT2A,MEN1,HSD17B10,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Protease,Oxidoreductase,Reader,"Cytochrome P450","Metallo protease",Bromodomain,"Cytochrome P450 family 1","Metallo protease MAE clan","Cytochrome P450 family 1A","Metal
lo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Uptake and actions of bacterial toxins","Metabolism of steroids","P
hase II - Conjugation of compounds","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Uptake and function of anthrax toxins","Metabolism of steroid hormones","Glutathi
one conjugation","Cytochrome P450 - arranged by substrate type","Pregnenolone biosynthesis",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"aldose reductase inhibitor"}

> <synonyms>
{PONALRESTAT,statil,72702-95-5,72702955,UNII-2CV0A5G64E,UNII2CV0A5G64E,"2-(3-(4-bromo-2-fluorobenzyl)-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid","2(3(4bromo2fluorobenzyl)4oxo3,4dihydrophthalazin1yl
)acetic acid","ICI 128,436",CHEMBL7679,2CV0A5G64E,"2-(3-((4-bromo-2-fluorophenyl)methyl)-4-oxophthalazin-1-yl)acetic acid","2(3((4bromo2fluorophenyl)methyl)4oxophthalazin1yl)acetic acid",NCGC0002482,T
2013,Ponalrestat}

> <pdid>
PD014114

> <targets>
{"Aldose reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{5278}

$$$$
TargetMol_L2400_Endocrinology hormones 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 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0212    0.0000 C   0  0
   -9.0905   -0.7779    0.0000 C   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -5.2011    2.9977    0.0000 Cl  0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -0.0038    5.9973    0.0000 N   0  3
    1.2945    5.2460    0.0000 O   0  0
   -0.0017    7.4973    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  27   1  29  -1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14259

> <plate>
PLATE 003

> <well>
F10

> <supplier_cmpd_name>
AL082D06

> <ctcr_id>
11732

> <supplier_cmpd_id>
T1749

> <smiles>
CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1c(Cl)ccc(c1)[N+](=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{256925-03-8,256925038,"256925 03 8",AL082D06,TCMDC-124088,TCMDC124088,"TCMDC 124088","4,4'-((2-chloro-5-nitrophenyl)methylene)bis(N,N-dimethylaniline)","4,4'((2chloro5nitrophenyl)methylene)bis(N,Ndim
ethylaniline)","4,4' ((2 chloro 5 nitrophenyl)methylene)bis(N,N dimethylaniline)",CHEMBL587478,SCHEMBL6556764,DTXSID00431355,EX-A877,EXA877,"EX A877",BCP28760,MFCD00100145,s6608,ZINC33969274,AKOS02675
0194,CS-3964,CS3964,"CS 3964","AL 082D06(D-06)","AL 082D06(D06)","AL 082D06(D 06)",A,T1749}

> <pdid>
PD055912

> <targets>
{"Glucocorticoid Receptor"}

> <classes>
{Metabolism}

> <pubchem_cids>
{9822799}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14260

> <plate>
PLATE 003

> <well>
F11

> <supplier_cmpd_name>
MPEP hydrochloride

> <ctcr_id>
1135

> <supplier_cmpd_id>
T2497

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 27 29  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 Cl  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
   -9.0967    3.7462    0.0000 O   0  0
   -9.0947    5.2462    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
   -3.8793   -5.2562    0.0000 O   0  0
   -2.5769   -6.0003    0.0000 C   0  0
   -2.5904   -3.0014    0.0000 C   0  0
   -2.5951   -1.5014    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
  9 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 12  1  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 20  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14261

> <plate>
PLATE 003

> <well>
G2

> <supplier_cmpd_name>
Chlorotrianisene

> <ctcr_id>
6579

> <supplier_cmpd_id>
T2569

> <smiles>
COc1ccc(cc1)C(Cl)=C(c2ccc(OC)cc2)c3ccc(OC)cc3

> <pd_targets>
{CYP2C19,HIF1A,LMNA,TSHR,LEF,NPSR1,KDM4E,MAPT,HSD17B10,ALDH1A1,HPGD,ESR2,ESR1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other nuclear protein","Membrane receptor","Epigenetic regulator","Other cytosolic protein","Cytochrome P450","Family A G protein-coupled receptor",Protease,Eraser,Oxid
oreductase,"Nuclear receptor","Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Cysteine protease","Metallo protease","Lysine demethylase","Nuclear hormone receptor subfamily 3","Cytochro
me P450 family 2C","Glycohormone receptor","Cysteine protease CA clan","Metallo protease MAE clan","Short peptide receptor (family A GPCR)","Jumonji domain-containing","Nuclear hormone receptor subfam
ily 3 group A","Cytochrome P450 2C19","Cysteine protease C1A family","Metallo protease M34 family","Neuropeptide receptor","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone rece
ptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Chromatin modifying enzymes","Eicosanoid turnover","Nuclear hormone receptors","CYP2 family: drug metabolising subset","Glycoprotein
 hormone receptors","Neuropeptide S receptor","1.14.11.- Histone demethylases","Prostaglandin synthases","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{Metabolism,"Cellular responses to external stimuli","Cell Cycle",Disease,"Neuronal System","Signal Transduction","Gene expression (Transcription)","Biological oxidations","Cellular responses to stres
s",Mitotic,"Infectious disease","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Metabolism of lipids","Intracellular signaling by second messengers","RNA Polymeras
e II Transcription","Phase I - Functionalization of compounds","Cellular response to hypoxia","M Phase","Leishmania infection","Uptake and actions of bacterial toxins","Neurotransmitter receptors and 
postsynaptic signal transmission","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","PIP3 activates AKT signaling","Generic Transcription Pathway","Cyt
ochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Uptake
 and function of anthrax toxins","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Negative regulation of the PI3K/AKT network","Transcript
ional regulation by RUNX1",Xenobiotics,"Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Biosynthesis of D-series resolvin
s",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor mediated transcription","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory
 cytokines production","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogenic hormone"}

> <synonyms>
{chlorotrianisene,569-57-3,569573,Chlortrianizen,Chlortrianisestrol,TACE,Chlorotrianisine,Chlorestrolo,Chlorotrianizen,Chlortrianisen,Chloortrianisestrol,Clorotrisin,Hormonisene,Khlortrianizen,Clorest
rolo,Merbentul,Anisene,Metace,Rianil,Chlortrianisoestrolu,T2569,S4629,1500181,Prestw-757,Chlorotrianisene,CHLOROTRIANISENE}

> <pdid>
PD009120

> <targets>
{Estrogen/progestogen Receptor,COX,Estrogen Receptor/ERR}

> <classes>
{Endocrinology & Hormones,estrogen,Immunology/Inflammation,Others}

> <pubchem_cids>
{11289}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 29  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5930   -4.5047    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
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   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
    5.1717  -12.0126    0.0000 C   0  0
    5.1665  -13.5126    0.0000 N   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
    2.5781  -10.5032    0.0000 C   0  0
    2.5720  -12.0032    0.0000 F   0  0
    1.2819   -9.7483    0.0000 F   0  0
    1.2761  -11.2481    0.0000 F   0  0
  1  2  1  0
  2  3  1  6
  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
  9 12  1  0
 12 13  3  0
  2 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  3  0
 20 23  1  0
 23 24  2  0
 24 17  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14262

> <plate>
PLATE 003

> <well>
G3

> <supplier_cmpd_name>
Ostarine

> <ctcr_id>
7568

> <supplier_cmpd_id>
T2408

> <smiles>
C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F

> <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>
{Ostarine,ENOBOSARM,841205-47-8,GTx-024,MK-2866,UNII-O3571H3R8N,"MK-2866 (GTx-024)","Ostarine (MK2866)","MK 2866",1202044-20-9,O3571H3R8N,MK2866,Ostarine(MK-2866),"Enobosarm (USAN:INN)","GTx 024",Osta
rine-d4,(S)-Ostarine,"Enobosarm (USAN)",Ostarine(MK-2286),MLS006010739,"SARM S-22",SCHEMBL109069,"NOT FOR SALE-PATENTED",CHEMBL1738889,DTXSID30233006,EX-A638,HMS3654E16,AMY38131,BCP02391,BCP28483,"ENO
BOSAM(MK2866) (Ostarine)",BDBM50529668,s1174,ZINC35793636,AKOS005266718,CCG-268514,CS-0562,DB12078,EX-8408,SB16683,NCGC00346499-01,AC-30221,HY-13273,SMR004701698,SW219159-1,"Ostarine(MK2286); 1202044-
20-9",A25242,D10221,W-5664,Q5379258,1235370-13-4,RLJ,S1174}

> <pdid>
PD011104

> <targets>
{"Androgen Receptor"}

> <classes>
{}

> <pubchem_cids>
{11326715}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14263

> <plate>
PLATE 003

> <well>
G4

> <supplier_cmpd_name>
Andarine

> <ctcr_id>
4597

> <supplier_cmpd_id>
T2108

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 24 25  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
   -2.6003    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 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
   -9.1025   -0.7622    0.0000 C   0  0
   -7.8048   -1.5144    0.0000 O   0  0
  -10.4026   -1.5103    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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14264

> <plate>
PLATE 003

> <well>
G5

> <supplier_cmpd_name>
Trans-Tranilast

> <ctcr_id>
4380

> <supplier_cmpd_id>
T2270

> <smiles>
COc1ccc(/C=C/C(=O)Nc2ccccc2C(O)=O)cc1OC

> <pd_targets>
{HPGDS,KDM4E,RAB9A,RORC,PKM,NPC1,TP53,PYK,HIF1A,MAPK1,NFKB1,ALOX12,APEX1,THPO,NPSR1,KMT2A,MEN1,CYP3A4,ALDH1A1,NS1,HPGD,CHRM1,PMP22,ABCC4,ABCB11}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Transporter,"Other cytosolic protein","Unclassified protein","Membrane receptor",Transferase,Eraser,Hydrolase,"Nuclear receptor",Kinase,"Family A 
G protein-coupled receptor",Reader,"Cytochrome P450",Oxidoreductase,"Primary active transporter","Lysine demethylase","Nuclear hormone receptor subfamily 1","Protein Kinase","Peptide receptor (family 
A GPCR)",Bromodomain,"Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","ATP-binding cassette","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","CMGC protei
n kinase group","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Monoamine receptor","ABCC subfamily","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F member 3","CMG
C protein kinase MAPK family","Neuropeptide receptor","Cytochrome P450 3A4","Acetylcholine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","2.7.1.40 Pyruvate kinases","SLC superfamily of solute carriers","Kinases (EC 2.7.x.x)",
"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Prostaglandin synthases","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","SLC65 NPC-type
 cholesterol transporters","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Neuropeptide S receptor","2.1.1.43 Histone methyltransferases (HMTs)","CYP3 family","Acetylcholine receptors (
muscarinic)","ABCC subfamily","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Gene expression (Transcription)","Transport of small molecules","Cell Cycle","Cellular responses to external stimuli","Immune System","DNA Repair",Hemostasis,Disease
,"Developmental Biology","Metabolism of lipids","Signaling by Rho GTPases","RNA Polymerase II Transcription","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","Cel
l Cycle Checkpoints","Cellular responses to stress","Innate Immune System","Cytokine Signaling in Immune system","Base Excision Repair","Platelet activation","signaling and aggregation","Infectious di
sease","Biological oxidations","Signaling by GPCR","Nervous system development","Fatty acid metabolism","Rho GTPase cycle","Generic Transcription Pathway","Glucose metabolism","Plasma lipoprotein clea
rance","G1/S DNA Damage Checkpoints","Cellular response to hypoxia","Toll-like Receptor Cascades","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of
 Abasic Sites (AP sites)","Platelet Aggregation (Plug Formation)","Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann
 cell myelination","Response to elevated platelet cytosolic Ca2+","Metabolism of steroids","Arachidonic acid metabolism","RHOBTB GTPase Cycle","Transcriptional regulation by RUNX3",Glycolysis,"LDL cle
arance","p53-Dependent G1/S DNA damage checkpoint","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Interleukin-1 family signaling","Bi
osynthesis of DPA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","Biosynth
esis of DHA-derived SPMs","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Platelet degranulation","Bile acid and bile salt metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (T
X)","RHOBTB3 ATPase cycle","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Interleukin-1 signaling","Biosynthe
sis of DPAn-3 SPMs","PCNA-Dependent Long Patch Base Excision Repair","Anti-inflammatory response favouring Leishmania parasite infection","RUNX1 regulates genes involved in megakaryocyte differentiati
on and platelet function","Biosynthesis of maresins","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","Synthesis of bile acids and bile salts","Stabilization of p53","MAP kinase a
ctivation","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived maresins","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Muscari
nic acetylcholine receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kina
ses","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HPGDS,HRH1}

> <broad_moa>
{"angiogenesis inhibitor"}

> <synonyms>
{RESTW119,NCGC00018185-05,NCGC0001818505,SMR000058373,"2-((3-(3,4-Dimethoxyphenyl)-1-oxo-2-propenyl)amino)benzoic Acid","2((3(3,4Dimethoxyphenyl)1oxo2propenyl)amino)benzoic Acid",tranilast,53902-12-8,
53902128,Rizaben,trans-Tranilast,transTranilast,Tranilastum,70806-55-2,70806552,"MK 341","N-(3,4-Dimethoxycinnamoyl)anthranilic acid","N(3,4Dimethoxycinnamoyl)anthranilic acid",UNII-HVF50SMY6E,UNIIHVF
50SMY6E,SB-252218,SB252218,T2270,T2690,SAM001246737,Prestw-1198,Trans-Tranilast,Tranilast,CPD000058373}

> <pdid>
PD000929

> <targets>
{Angiotensin Receptor,Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{5282230}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 N   0  0
   -6.4836   -8.2663    0.0000 C   0  0
   -6.4784   -9.7663    0.0000 C   0  0
   -5.1768  -10.5118    0.0000 C   0  0
   -6.4913  -11.2343    0.0000 O   0  0
   -3.8744  -11.2157    0.0000 C   0  0
   -2.5770  -10.4614    0.0000 C   0  0
   -1.2628  -11.1821    0.0000 C   0  0
    0.0193  -10.4036    0.0000 C   0  0
   -0.0138   -8.9040    0.0000 C   0  0
   -1.3290   -8.1829    0.0000 C   0  0
   -2.6112   -8.9614    0.0000 C   0  0
   -3.8804   -9.7573    0.0000 C   0  0
   -3.8856   -8.2573    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  1  0
 28 29  1  0
 29 16  1  0
  9 30  2  0
 30  1  1  0
  1 31  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14265

> <plate>
PLATE 003

> <well>
G6

> <supplier_cmpd_name>
Palosuran

> <ctcr_id>
11737

> <supplier_cmpd_id>
T2058

> <smiles>
c1(nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1)C

> <pd_targets>
{UTS2R,UTS2}

> <pathway_gtopdb>
{"Membrane receptor","Secreted protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neuropeptide receptor"}

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

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

> <broad_targets>
{UTS2R}

> <broad_moa>
{"urotensin receptor antagonist"}

> <synonyms>
{Palosuran,540769-28-6,540769286,ACT-058362,ACT058362,1-(2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2-methylquinolin-4-yl)urea,1(2(4Benzyl4hydroxypiperidin1yl)ethyl)3(2methylquinolin4yl)urea,UNII-U
LD9ZKE457,UNIIULD9ZKE457,ULD9ZKE457,CHEMBL567303,1-(2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2-methylquinolin-4-yl)urea,1(2(4benzyl4hydroxypiperidin1yl)ethyl)3(2methylquinolin4yl)urea,"Palosuran 
(INN)",A,T2058}

> <pdid>
PD012922

> <targets>
{"Urotensin Receptor (GPR14)"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{10173280}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 35  0  0  0  0            999 V2000
    3.9200   -5.8774    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 N   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0982    3.7435    0.0000 C   0  0
  -10.3985    2.9956    0.0000 C   0  0
  -11.6964    3.7476    0.0000 C   0  0
  -11.6941    5.2476    0.0000 C   0  0
  -10.3939    5.9956    0.0000 C   0  0
   -9.0960    5.2436    0.0000 C   0  0
  -12.9926    6.0001    0.0000 S   0  0
  -14.2933    5.2529    0.0000 O   0  0
  -12.9898    7.5001    0.0000 O   0  0
  -14.2901    6.7527    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 12 31  1  0
 31 32  1  0
 32  9  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14266

> <plate>
PLATE 003

> <well>
G7

> <supplier_cmpd_name>
GSK1292263

> <ctcr_id>
3201

> <supplier_cmpd_id>
T2701

> <smiles>
CC(C)c1noc(n1)N2CCC(COc3ccc(nc3)c4ccc(cc4)S(=O)(=O)C)CC2

> <pd_targets>
{GPR119}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Class A Orphans"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{GRPR}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{GSK1292263,1032823-75-8,1032823758,GSK-1292263,"GSK 1292263",GSK-1292263A,GSK1292263A,UNII-R1J57STA6O,UNIIR1J57STA6O,R1J57STA6O,GSK-263A,GSK263A,"1032823-75-8 (free base)","1032823758 (free base)",cc
-482,cc482,MLS006011146,SCHEMBL387238,CHEMBL3187503,EX-A042,EXA042,HMS3655D04,AMY24151,BCP02375,ABP000218,BDBM5046364,T2701,S2149}

> <pdid>
PD010849

> <targets>
{GPR,GPR119}

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

> <pubchem_cids>
{24996872}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3015   -2.2494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0095   -6.0029    0.0000 C   0  0
   -0.0126   -7.5029    0.0000 C   0  0
   -1.3132   -8.2502    0.0000 C   0  0
   -2.6106   -7.4975    0.0000 C   0  0
   -2.6076   -5.9975    0.0000 C   0  0
   -1.3162   -9.7502    0.0000 F   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.9040    1.5956    0.0000 C   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -2.6838    4.3363    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6936    4.0776    0.0000 C   0  0
    2.1611    3.7632    0.0000 C   0  0
    3.1679    4.8762    0.0000 C   0  0
    4.6346    4.5620    0.0000 O   0  0
    2.7072    6.3037    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14267

> <plate>
PLATE 003

> <well>
G8

> <supplier_cmpd_name>
Ramatroban

> <ctcr_id>
11203

> <supplier_cmpd_id>
T2396

> <smiles>
C1Cc2c(C[C@@H]1NS(=O)(=O)c1ccc(cc1)F)c1ccccc1n2CCC(=O)O

> <pd_targets>
{PTGDR2,CYP2C9,TBXA2R,PTGDR,ABCB11}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Family A G protein-coupled receptor","Cytochrome P450","Primary active transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","ATP-b
inding cassette","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","ABCB subfamily","Prostanoid receptor","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Prostanoid receptors","CYP2 family: drug metabolising subset","ABCB subfamily
"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Signaling by GPCR","Biological oxidations","Infectious disease","Metabolism of lipids","GPCR ligand binding","Phase I - Functionalization of compounds","Leis
hmania infection","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Bile acid and bile salt meta
bolism","Eicosanoid ligand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Prostanoid ligand receptors","C
YP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{PTGDR2,TBXA2R}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{Ramatroban,116649-85-5,116649855,Baynas,"BAY u3405","Bay u 3405",Bay-u-3405,Bayu3405,"BAY-u 3405","BAYu 3405",UNII-P1ALI72U6C,UNIIP1ALI72U6C,P1ALI72U6C,CHEMBL361812,NCGC00167519-01,NCGC0016751901,"EN
 137774",EN-137774,EN137774,"Bay u 3406","Bay u-3405","Bay u3405",DSSTox_CID_26685,DSSToxCID26685,DSSTox-CID-26685,"DSSTox CID 26685",DSSTox_RID_81819,DSSToxRID81819,DSSTox-RID-81819,"DSSTox RID 81819
",DSSTox_GSID_46685,DSSToxGSID46685,DSSTox-GSID-46685,"DSSTox GSID 46685",(3H)ramat,T2396}

> <pdid>
PD012103

> <targets>
{CRTh2,TXA2R}

> <classes>
{Endocrinology/Hormones,Metabolism}

> <pubchem_cids>
{123879}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14268

> <plate>
PLATE 003

> <well>
G9

> <supplier_cmpd_name>
Nalfurafine hydrochloride

> <ctcr_id>
11206

> <supplier_cmpd_id>
T2388

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 30  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
    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
    3.8933    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
    7.7904    6.0072    0.0000 Cl  0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  4  1  0
 17 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14269

> <plate>
PLATE 003

> <well>
G10

> <supplier_cmpd_name>
BTB06584

> <ctcr_id>
11872

> <supplier_cmpd_id>
T1940

> <smiles>
[O-][N+](=O)c1c(OC(=O)c2ccc(Cl)cc2)cc(cc1)S(=O)(=O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ATP5F1}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{BTB06584,219793-45-0,219793450,"AHAS inhibitor","2-nitro-5-(phenylsulfonyl)phenyl 4-chlorobenzoate","2nitro5(phenylsulfonyl)phenyl 4chlorobenzoate","(5-(benzenesulfonyl)-2-nitrophenyl) 4-chlorobenzoa
te","(5(benzenesulfonyl)2nitrophenyl) 4chlorobenzoate","5-(benzenesulfonyl)-2-nitrophenyl 4-chlorobenzoate","5(benzenesulfonyl)2nitrophenyl 4chlorobenzoate",C19H12ClNO6S,Oprea1_170890,Oprea1170890,Opr
ea1-170890,"Oprea1 170890","AHAS inhibitor(BTB06",T1940}

> <pdid>
PD010306

> <targets>
{ATPase,Acetohydroxyacid synthase,ATP Synthase}

> <classes>
{Endocrinology/Hormones,Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{2799764}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 39 43  0  0  0  0            999 V2000
    8.1022   -2.6071    0.0000 C   0  0
    7.3541   -1.3070    0.0000 C   0  0
    5.8533   -1.3039    0.0000 C   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
    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
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    9.0644    3.8692    0.0000 C   0  0
   10.0628    2.7496    0.0000 C   0  0
   11.5315    3.0543    0.0000 C   0  0
   12.0019    4.4786    0.0000 C   0  0
   11.0037    5.5982    0.0000 C   0  0
    9.5349    5.2935    0.0000 C   0  0
    8.5385    6.4158    0.0000 C   0  0
    9.0110    7.8394    0.0000 O   0  0
    7.0692    6.1137    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  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  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  7  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14270

> <plate>
PLATE 003

> <well>
G11

> <supplier_cmpd_name>
BIBS 39

> <ctcr_id>
12630

> <supplier_cmpd_id>
T3178

> <smiles>
CCCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2)NC(=O)NC1CCCCC1

> <pd_targets>
{AGTR1,AGTR1B,AGTR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Angiotensin receptor"}

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

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

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Bibs 39",133085-33-3,133085333,Bibs-39,Bibs39,BIBS39,UNII-NV95PEF62M,UNIINV95PEF62M,NV95PEF62M,CHEMBL130896,SCHEMBL6567316,DTXSID60157943,BCP17735,BDBM50035429,MFCD29924788,ZINC11687040,AKOS03052641
1,CS-5552,CS5552,HY-19732,HY19732,FT-0700165,FT0700165,A14154,T3178,"BIBS 39"}

> <pdid>
PD056464

> <targets>
{"AT2 receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{131590}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 27 30  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   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
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 C   0  0
   -6.9619    8.6141    0.0000 F   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 N   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 12 20  2  0
 20 21  1  0
 21 10  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_L2400_Endocrinology hormones library

> <id>
14271

> <plate>
PLATE 003

> <well>
H2

> <supplier_cmpd_name>
SB203580

> <ctcr_id>
4877

> <supplier_cmpd_id>
T1764

> <smiles>
C[S](=O)c1ccc(cc1)c2[nH]c(c3ccc(F)cc3)c(n2)c4ccncc4

> <pd_targets>
{TNNI3K,GSK3B,RPS6KA6,MAPK14,MAPK11,MAPK12,MAPK13,TGFBR1,ACVR1B,LCK,TYK2,NLK,KMT2A,MEN1,HSD17B10,CSNK1A1,RAF1,MAPK9,EGFR,CYP2D6,TTK,RIPK2,GAK,CSNK1D,BRAF,MAP2K1,MAP2K2,CYP1A2,CYP3A4,HTR4,FRK,MAPK10,ST
K36,PTK6,SLK,TNIK,CDC42BPG,CDPK1,TXK,CDC42BPB,MAPK-1,RPS6KA1,EPHA6,SRC,MAPK1,STK32B,LEF,ERBB4,ALDH1A1,EPHB2,CSNK1E,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,CYP2C9,CYP2C19,MAPK
8,MAP4K4,MET,CIT,COQ8B,TGFBR2,PTGS1,ABL1,SIK2,KDM4E,SIK3,STK32A,ALOX5,TEK,DDR2,P2RX7,DDR1,ALOX15,HPGD,MAP2K5,FLT4,MAP3K20,CSNK1A1L,CDC42BPA,GCGR,PRKACA,PRKACB,PRKACG,TSHR,MINK1,BMPR1B,PIP5K1C,PRKD2,EP
HB6,TBXAS1,PDE5A,ADORA1,ADORA2A,CHRM1,ERBB2,TYR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Ion channel","Unclassified protein",Kinase,Reader,Oxidoreductase,"Cytochrome P450","Family A G protein-coupled receptor",Protease,Eraser,"Ligand-gat
ed ion channel","Family B G protein-coupled receptor",Transferase,Phosphodiesterase,"Protein Kinase",Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Small
 molecule receptor (family A GPCR)","Metallo protease","Lysine demethylase","P2X receptor","Peptide receptor (family B GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 5","Phosphodies
terase 5","TKL protein kinase group","CMGC protein kinase group","AGC protein kinase group","TK protein kinase group","CK1 protein kinase group","Cytochrome P450 family 2D","Other protein kinase group
","STE protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 2C","Atypical protein kinase group","CAMK 
protein kinase group","Jumonji domain-containing","Glucagon-like receptor","Glycohormone receptor","Cytochrome P450 family 5A","Phosphodiesterase 5A","Nucleotide-like receptor (family A GPCR)","TKL pr
otein kinase MLK family","CMGC protein kinase GSK family","AGC protein kinase RSK family","CMGC protein kinase MAPK family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","Tyros
ine protein kinase JakA family","CK1 protein kinase CK1 family","TKL protein kinase RAF family","Tyrosine protein kinase EGFR family","Cytochrome P450 2D6","Other protein kinase TTK family","TKL prote
in kinase RIPK family","Other protein kinase NAK family","STE protein kinase STE7 family","Cytochrome P450 1A1","Cytochrome P450 3A4","Serotonin receptor","Other protein kinase ULK family","STE protei
n kinase STE20 family","AGC protein kinase DMPK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Eph family","AGC protein kinase YANK family","Metallo protease M34 family","AGC pr
otein kinase PKC family","Cytochrome P450 2C9","Cytochrome P450 2C19","Tyrosine protein kinase Met family","Atypical protein kinase ABC1 family","Tyrosine protein kinase Abl family","CAMK protein kina
se CAMK1 family","Tyrosine protein kinase Tie family","Tyrosine protein kinase DDR family","Tyrosine protein kinase VEGFR family","Glucagon receptor","AGC protein kinase PKA family","CAMK protein kina
se PKD family","Cytochrome P450 5A1","Adenosine receptor","Acetylcholine receptor","TKL protein kinase HH498 subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase p38 subfamily","TKL prot
ein kinase STKR Type 1 subfamily","CMGC protein kinase nmo subfamily","CMGC protein kinase JNK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","AGC protein kinase GEK 
subfamily","CMGC protein kinase ERK1","AGC protein kinase PKC alpha subfamily","AGC protein kinase CRIK subfamily","Atypical protein kinase ABC1-A subfamily","TKL protein kinase STKR Type 2 subfamily"
,"CAMK protein kinase QIK subfamily","TKL protein kinase MLK subfamily","CK1 protein kinase CK1-a"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Ligand-gated ion cha
nnels","Cyclic nucleotide turnover/signalling","1.-.-.- Oxidoreductases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase
 1","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","5-Hydroxytryptamine receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,Cyclooxygenase,"CA
MK: Calcium/calmodulin-dependent protein kinases","1.14.11.- Histone demethylases",Lipoxygenases,"P2X receptors","Prostaglandin synthases","Glucagon receptor family","Glycoprotein hormone receptors","
Lipid modifying kinases",CYP5,"CYP7 and CYP8 families",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Adenosine receptors","Acetylcholine receptors (muscarinic)","TKL: Tyrosine kinase-like","Gly
cogen synthase kinase (GSK) family","RSK family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Other protein kinases","STE20 family","DMPK fam
ily","YANK family","STE7 family","ABC1 family","CAMK-like (CAMKL) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Protein kinase D (PKD) family","Mixed Lineage Kinas
e (MLK) family","GSK subfamily","RSK subfamily","p38 subfamily","Receptor serine/threonine kinase (RSTK) family","Non-receptor tyrosine kinases (nRTKs)","nmo subfamily","RAF family","JNK subfamily","R
eceptor tyrosine kinases (RTKs)","TTK family","Receptor interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","Unc-51-like kinase (ULK) family","SLK subfamily","MSN subfamily
","GEK subfamily","ERK subfamily","Other DMPK family kinases","ABC1-B subfamily","QIK subfamily","HH498 subfamily","Type I receptor serine/threonine kinases","Src family","Janus kinase (JakA) family",
"Type I RTKs: ErbB (epidermal growth factor) receptor family","Tec family","Type XIII RTKs: Ephrin receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type II receptor seri
ne/threonine kinases","Abl family","Type XII RTKs: TIE family of angiopoietin receptors","Type XVI RTKs: DDR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) recept
or family","MLK subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Immune System","Developmental Biology","Signal Transduction",Metabolism,"Vesicle-mediated transport","Cell Cycle","Cellular responses to external stimuli","Extracellular ma
trix organization",Hemostasis,"Infectious disease","Transmission across Chemical Synapses","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Si
gnaling by NODAL","Cytokine Signaling in Immune system","Signaling by WNT","Metabolism of amino acids and derivatives","MAPK family signaling cascades","Signaling by GPCR","Biological oxidations","Sig
naling by Receptor Tyrosine Kinases","Membrane Trafficking",Mitotic,"Metabolism of lipids","Intracellular signaling by second messengers","Cellular responses to stress","Nervous system development","S
ignaling by Rho GTPases","Non-integrin membrane-ECM interactions","Signaling by TGFB family members","Platelet homeostasis","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Toll-like Receptor Cascades","Signaling by TGF-beta Receptor Complex in Cancer","Regulation of signaling by NODAL","HIV Infection","Interferon Signaling","Beta-catenin independent WNT sig
naling","Branched-chain amino acid catabolism","Signaling by WNT in cancer","MAPK1/MAPK3 signaling","GPCR downstream signalling","Phase I - Functionalization of compounds","Signaling by NTRKs","trans-
Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S tra
nsition","Cellular Senescence","Fc epsilon receptor (FCERI) signaling","Axon guidance","Uptake and actions of bacterial toxins","RHO GTPase Effectors","Fatty acid metabolism","Signaling by VEGF","Sign
aling by BMP","Sphingolipid metabolism","Nitric oxide stimulates guanylate cyclase","GPCR ligand binding","Melanin biosynthesis","SARS-CoV-1 Infection","Activation of NMDA receptors and postsynaptic e
vents","Toll Like Receptor 5 (TLR5) Cascade","Loss of Function of SMAD2/3 in Cancer","Host Interactions of HIV factors","Interferon alpha/beta signaling","Ca2+ pathway","Signaling by AMER1 mutants","R
AF/MAP kinase cascade","G alpha (q) signalling events","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","Golgi Associated Vesicle Biogenesis","G2/M Transition","Biosynthesis 
of DHA-derived SPMs","Leishmania parasite growth and survival","PTEN Regulation","G1 Phase","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization","EPH-Ephrin signaling","Uptake and 
function of anthrax toxins","Ethanol oxidation","Semaphorin interactions","RHO GTPases activate CIT","Arachidonic acid metabolism","Parasite infection","Biosynthesis of DPA-derived SPMs","Cell recruit
ment (pro-inflammatory response)","VEGF ligand-receptor interactions","Sphingolipid de novo biosynthesis","cGMP effects","Class A/1 (Rhodopsin-like receptors)","SARS-CoV-1 Genome Replication and Trans
cription","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","The role of Nef in HIV-1 replication and disease pathog
enesis","Regulation of IFNA signaling","Truncations of AMER1 destabilize the destruction complex","Negative regulation of MAPK pathway","Gastrin-CREB signalling pathway via PKC and MAPK",Xenobiotics,"
Signalling to ERKs","Centrosome maturation","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of PTEN stability and activity","Cyclin D associ
ated events in G1","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Leishmania phagocyt
osis","Biosynthesis of DPAn-3 SPMs","Purinergic signaling in leishmaniasis infection","Biosynthesis of D-series resolvins","Signalling to ERK5","VEGF binds to VEGFR leading to receptor dimerization","
SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion",Eicosanoids,"Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Replication of the SARS-CoV-1 genome","CREB1 p
hosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Neg
ative feedback regulation of MAPK pathway","EGFR Transactivation by Gastrin","CYP2E1 reactions","Signalling to RAS","Loss of proteins required for interphase microtubule organization from the centroso
me","Prolonged ERK activation events","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","
Long-term potentiation","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derive
d protectins and resolvins","Adenosine P1 receptors","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","RSK activation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation","Frs2-mediated ac
tivation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKT1,ALOX5,CHEK1,CYP2D6,CYP3A4,GAK,GSK3B,LCK,MAPK1,MAPK10,MAPK11,MAPK12,MAPK14,MAPK8,MAPK9,PRKCA,RAF1,RIPK2,ROCK1,RPS6KB1,SGK1,SRC,TNF}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{B20358,152121-47-6,152121476,"SB 203580",SB-203580,SB203580,4-(4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl)pyridine,4(4(4fluorophenyl)2(4methylsulfinylphenyl)1Himidazol5yl)pyridine
,4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole,4(4Fluorophenyl)2(4methylsulfinylphenyl)5(4pyridyl)1Himidazole,"RWJ 64809",4-(4-Fluorophenyl)-2-(4-(methylsulfinyl)ph,4(4Fluor
ophenyl)2(4(methylsulfinyl)ph,"EMD 559389",S1076,EI-286,559389}

> <pdid>
PD004782

> <targets>
{"p38 MAPK","P38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{176155}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
   11.0124   -1.9307    0.0000 C   0  0
   11.1668   -3.4228    0.0000 C   0  0
    9.7955   -4.0307    0.0000 C   0  0
    8.8153   -2.9121    0.0000 C   0  0
    7.3221   -3.0635    0.0000 N   0  0
    6.4437   -1.8466    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    9.5457   -1.6165    0.0000 C   0  0
   13.6668   -0.8899    0.0000 Br  0  0
  1  2  1  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  7  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
 15 18  1  0
 18 19  3  0
  4 20  1  0
 20  1  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14272

> <plate>
PLATE 003

> <well>
H3

> <supplier_cmpd_name>
Remodelin hydrobromide

> <ctcr_id>
11597

> <supplier_cmpd_id>
T6133

> <smiles>
C1CCC(=NNc2nc(cs2)c2ccc(cc2)C#N)C1.Br

> <pd_targets>
{MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

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

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
{NAT10}

> <broad_moa>
{"transferase inhibitor"}

> <synonyms>
{"Remodelin hydrobromide",1622921-15-6,1622921156,"Remodelin HBR","Remodelin (hydrobromide)","4-(2-(2-Cyclopentylidenehydrazinyl)-4-thiazolyl)benzonitrile Hydrobromide","4(2(2Cyclopentylidenehydraziny
l)4thiazolyl)benzonitrile Hydrobromide",C15H15BrN4S,C15H14N4S.BrH,AOB1653,EX-A516,EXA516,SYN5222,AMY10829,BCP19055,4002A,T6133}

> <pdid>
PD016396

> <targets>
{"acetyl-transferase NAT10"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{86280479}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 21 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    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
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
   -9.1013    3.7382    0.0000 O   0  0
   -9.1022    5.2382    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  2  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
  4 21  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14273

> <plate>
PLATE 003

> <well>
H4

> <supplier_cmpd_name>
GSK137647A

> <ctcr_id>
12733

> <supplier_cmpd_id>
T3171

> <smiles>
Cc1cc(c(c(c1)C)NS(=O)(=O)c1ccc(cc1)OC)C

> <pd_targets>
{GABRA3,GABRB3,GABRG2,FFAR4}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor","Ligand-gated ion channel","Family A G protein-coupled receptor","GABA-A receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GP
CR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

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

> <broad_targets>
{FFAR4}

> <broad_moa>
{"free fatty acid receptor agonist"}

> <synonyms>
{GSK137647A,349085-82-1,349085821,"4-methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide","4methoxyN(2,4,6trimethylphenyl)benzenesulfonamide","GSK 137647",GSK-137647A,N-mesityl-4-methoxybenzenesulfona
mide,Nmesityl4methoxybenzenesulfonamide,CHEMBL3311308,MFCD02007969,"4-methoxy-N-(2,4,6-trimethylphenyl)-benzenesulfonamide",CBMicro_012617,CBMicro012617,CBMicro-012617,"CBMicro 012617",Opr,T3171}

> <pdid>
PD017596

> <targets>
{GPR120}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein}

> <pubchem_cids>
{743974}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14274

> <plate>
PLATE 003

> <well>
H5

> <supplier_cmpd_name>
Motesanib

> <ctcr_id>
2084

> <supplier_cmpd_id>
T2288

> <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_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14275

> <plate>
PLATE 003

> <well>
H6

> <supplier_cmpd_name>
Nalmefene hydrochloride

> <ctcr_id>
680

> <supplier_cmpd_id>
T6221

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 33 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -3.8983   -0.7513    0.0000 O   0  0
   -2.5983   -3.0004    0.0000 O   0  0
   -3.8975   -2.2510    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 N   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
    5.1819    6.0161    0.0000 O   0  0
    5.1746    7.5169    0.0000 C   0  0
    6.4684    8.2760    0.0000 C   0  0
    6.4580    9.7759    0.0000 C   0  0
    5.1538   10.5169    0.0000 N   0  0
    3.8600    9.7579    0.0000 C   0  0
    3.8704    8.2580    0.0000 C   0  0
    5.1403   12.0177    0.0000 C   0  0
    6.4328   12.7789    0.0000 O   0  0
    3.8343   12.7572    0.0000 O   0  0
    3.8209   14.2580    0.0000 C   0  0
    2.5156   14.9971    0.0000 C   0  0
    5.1133   15.0192    0.0000 C   0  0
    5.1954    3.0153    0.0000 O   0  0
    6.4908    3.7717    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 14 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14276

> <plate>
PLATE 003

> <well>
H7

> <supplier_cmpd_name>
APD597

> <ctcr_id>
11756

> <supplier_cmpd_id>
T3176

> <smiles>
Cc1c(ccc(n1)S(=O)(=O)C)Nc1c(c(ncn1)OC1CCN(CC1)C(=O)OC(C)C)OC

> <pd_targets>
{KCNH2,CYP2C9,GPR119}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Voltage-gated ion channel","Cytochrome P450","Family A G protein-coupled receptor","Potassium channels","Cytochrome P450 family 2","Small molecule receptor (
family A GPCR)","Voltage-gated potassium channel","Cytochrome P450 family 2C","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 2C9"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Voltage-gated ion channels","Cytochrome P450","G protein-coupled receptors","Potassium channels","CYP2 family: drug metabolising subset","Orphan and other 7TM recept
ors","Voltage-gated potassium channels","Class A Orphans"}

> <pathway_reactome>
{"Muscle contraction",Metabolism,"Metabolism of proteins","Cardiac conduction","Biological oxidations","Peptide hormone metabolism","Phase 3 - rapid repolarisation","Phase I - Functionalization of com
pounds","Incretin synthesis",secretion,"and inactivation","Cytochrome P450 - arranged by substrate type",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{APD597,897732-93-3,897732933,ADP-597,ADP597,JNJ-38431055,JNJ38431055,UNII-345354O7AT,UNII345354O7AT,"APD597 (JNJ-38431055)","APD597 (JNJ38431055)",CHEMBL1951032,345354O7AT,APD597(JNJ-38431055),APD597
(JNJ38431055),"APD 597","JNJ 38431055",SCHEMBL386884,GTPL5727,DTXSID10237885,BCP17733,EX-A1213,EXA1213,BDBM50364559,ZINC38256220,AKO,T3176}

> <pdid>
PD048349

> <targets>
{GPR119}

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

> <pubchem_cids>
{11691484}

$$$$
TargetMol_L2400_Endocrinology hormones 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
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -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
   -3.8793   -5.2562    0.0000 O   0  0
   -2.5762   -6.0007    0.0000 C   0  0
   -2.5684   -7.5015    0.0000 C   0  0
   -1.2660   -8.2456    0.0000 O   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  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
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14277

> <plate>
PLATE 003

> <well>
H8

> <supplier_cmpd_name>
Ospemifene

> <ctcr_id>
11220

> <supplier_cmpd_id>
T6620

> <smiles>
c1ccc(cc1)/C(=C(/c1ccccc1)\c1ccc(cc1)OCCO)/CCCl

> <pd_targets>
{ESR1,ESR2}

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

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates estrogen receptor mediated transcription"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"selective estrogen receptor modulator (SERM)"}

> <synonyms>
{Ospemifene,128607-22-7,128607227,Osphena,FC-1271a,FC1271a,senshio,Deamino-hydroxytoremifene,Deaminohydroxytoremifene,"2-(4-(4-chloro-1,2-diphenyl-but-1-enyl)phenoxy)ethanol","2(4(4chloro1,2diphenylbu
t1enyl)phenoxy)ethanol",Fc-1271,Fc1271,UNII-B0P231ILBK,UNIIB0P231ILBK,"2-(p-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)ethanol","2(p((Z)4Chloro1,2diphenyl1butenyl)phenoxy)ethanol","CCRIS 9205",B0P23
1ILBK,CHEBI,T6620}

> <pdid>
PD009346

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{3036505}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 34  0  0  1  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
    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
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3027    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5507    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
    1.2941   -3.7520    0.0000 C   0  0  1  0  0  0
   -0.0052   -3.0008    0.0000 C   0  0
   -0.0052   -2.0008    0.0000 C   0  0
   -1.3045   -3.7503    0.0000 C   0  0
    1.2939   -5.2529    0.0000 C   0  0
   -0.0054   -6.0024    0.0000 O   0  0
    2.5924   -6.0038    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 26  7  1  6
 26 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14278

> <plate>
PLATE 003

> <well>
H9

> <supplier_cmpd_name>
Valsartan

> <ctcr_id>
6139

> <supplier_cmpd_id>
T6716

> <smiles>
CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{valsartan,137862-53-4,137862534,Diovan,Tareg,"CGP 48933",Provas,CGP-48933,CGP48933,Exforge,UNII-80M03YXJ7I,UNII80M03YXJ7I,MFCD00865840,N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine,N(p(o1
HTetrazol5ylphenyl)benzyl)NvalerylLvaline,CHEMBL1069,80M03YXJ7I,CHEBI:9927,137863-60-6,137863606,Kalpress,Miten,Nisis,Vals,(S)-N-valeryl-N,(S)NvalerylN,SAM001246581,1505209,CPD000466318,VALSARTAN}

> <pdid>
PD013554

> <targets>
{}

> <classes>
{antihypertensive,"Angiotensin II inhibitor"}

> <pubchem_cids>
{60846}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 35 39  0  0  1  0            999 V2000
    5.7014   -3.0617    0.0000 C   0  0
    5.2600   -4.4953    0.0000 C   0  0
    6.2812   -5.5941    0.0000 O   0  0
    3.7969   -4.8296    0.0000 O   0  0
    2.7751   -3.7302    0.0000 C   0  0
    1.3120   -4.0645    0.0000 C   0  0
    0.8706   -5.4981    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.3666   -4.3062    0.0000 O   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6573   -5.8949    0.0000 C   0  0
    1.9437   -6.2115    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 13  1  1
 14  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 21  1  0
 27 28  1  6
 27 29  1  0
 29 17  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34  8  1  0
 34 16  1  0
 34 35  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14279

> <plate>
PLATE 003

> <well>
H10

> <supplier_cmpd_name>
Fluocinonide

> <ctcr_id>
3591

> <supplier_cmpd_id>
T6502

> <smiles>
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C

> <pd_targets>
{HIF1A,NR3C1,PGR,SMO}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Nuclear receptor","Frizzled family G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Smoothened receptor (frizzled family GPCR)","Nuclear
 hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","Steroid hormone receptors","Class Frizzled GPCRs","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Organelle biogenesis and maintenance","Cellular responses to stress","RNA Polymerase II Transcription","Cilium Assembly","C
ellular response to hypoxia","Generic Transcription Pathway","Cargo trafficking to the periciliary membrane","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","FOXO-mediated t
ranscription","BBSome-mediated cargo-targeting to cilium","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{NR3C1,SERPINA6,SMO}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Spectrum_001092,Spectrum001092,Spectrum-001092,"Spectrum 001092",Spectrum2_001035,Spectrum2001035,Spectrum2-001035,"Spectrum2 001035",Spectrum3_000432,Spectrum3000432,Spectrum3-000432,"Spectrum3 0004
32",Spectrum4_000555,Spectrum4000555,Spectrum4-000555,"Spectrum4 000555",Spectrum5_000714,Spectrum5000714,Spectrum5-000714,"Spectrum5 000714",BSPBio_002044,BSPBio002044,BSPBio-002044,"BSPBio 002044",K
BioGR_001249,KBioGR001249,KBioGR-001249,"KBioGR 001249",KBioSS_001572,KBioSS001572,KBioSS-001572,"KBioSS 001572",SPECTRUM1500303,SPBio_001249,SPBio001249,SPBio-001249,"SPBio 001249",CHEMBL3039305,SCHE
MBL13072509,KBio2_001572,KBio2001572,KBio2-001572,"KBio2 001572",KBio2_004140,KBio2004140,KBio2-004140,"KBio2 004140",KBio2_006708,KBio2006708,KBio2-006708,"KBio2 006708",KBio3_001264,KBio3001264,KBio
3-001264,"KBio3 001264",HMS19,1500303,FLUOCINONIDE}

> <pdid>
PD003197

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{6710662}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 25  0  0  1  0            999 V2000
    2.5923    1.5001    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 N   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 N   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -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
    7.7980   -1.4850    0.0000 C   0  0
    9.0957   -0.7328    0.0000 O   0  0
    7.8010   -2.9858    0.0000 C   0  0
    9.1018   -3.7344    0.0000 C   0  0
   10.4019   -4.4826    0.0000 N   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  6
  8  9  1  0
  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
 17 18  1  0
 18 10  1  0
 18 14  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  3  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14280

> <plate>
PLATE 003

> <well>
H11

> <supplier_cmpd_name>
Tofacitinib

> <ctcr_id>
7403

> <supplier_cmpd_id>
T6321

> <smiles>
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N

> <pd_targets>
{RPS6KA1,ULK3,CAMK2A,CAMK2D,JAK1,TYK2,JAK3,PKN1,JAK2,ROCK2,RPS6KA6,PRKCD,NUAK2,TNK1,CAMK1,ABL1,MAP4K2,DCLK3,RPS6KA2,FYN,LCK,PKNB,LRRK2,STK3,MKNK2,PKN2,GRK7,DMPK,DCLK1,CAMK1D,RET,ROCK1,BMP2K}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","Other protein kinase group","CAMK protein kinase group","TK protein kinase group","STE protein kinase group","TKL protein kinase group","AGC
 protein kinase RSK family","Other protein kinase ULK family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase JakA family","AGC protein kinase PKN family","AGC protein kinase DMPK family",
"AGC protein kinase PKC family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Abl family","STE protein kinase STE20 family","CAMK protein kinase DCAM
K1 family","Tyrosine protein kinase Src family","TKL protein kinase LRRK family","CAMK protein kinase MAPKAPK family","AGC protein kinase GRK family","Tyrosine protein kinase Ret family","Other protei
n kinase NAK family","AGC protein kinase RSK subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase PKC delta subfamily","CAMK protein kinase NuaK subfamily","STE protein kinase KHS subfam
ily","Tyrosine protein kinase SrcA","STE protein kinase MST subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase GRK subfamily","AGC protein kinase GEK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast
 Sterile 7","Sterile 11","Sterile 20 kinases","RSK family","Other protein kinases","CAMK2 family","TK: Tyrosine kinase","Protein kinase N (PKN) family","DMPK family","Protein kinase C (PKC) family","C
AMK-like (CAMKL) family","CAMK1 family","STE20 family","DCAMKL family","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","G protein-coupled receptor kinases (GRKs)","RSK sub
family","Unc-51-like kinase (ULK) family","Non-receptor tyrosine kinases (nRTKs)","Rho kinase","Delta subfamily","NuaK subfamily","KHS subfamily","Leucine-rich repeat kinase (LRRK) family","MST subfam
ily","MKN subfamily","Opsin/rhodopsin kinases","GEK subfamily","Receptor tyrosine kinases (RTKs)","Numb-associated kinase (NAK) family","Janus kinase (JakA) family","Ack family","Abl family","Src fami
ly","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Neuronal System","Cell Cycle","Developmental Biology",Disease,"Muscle contraction","Innate Immune System","Signaling by Hedgehog","Transmission across Chemical 
Synapses","Cytokine Signaling in Immune system","Signaling by Rho GTPases",Mitotic,"Nervous system development","Intracellular signaling by second messengers","Infectious disease","Signaling by Non-Re
ceptor Tyrosine Kinases","Signaling by Hippo","Signaling by GPCR","Cardiac conduction","Toll-like Receptor Cascades","Hedgehog 'on' state","Neurotransmitter receptors and postsynaptic signal transmiss
ion","Interferon Signaling","Signaling by Interleukins","RHO GTPase Effectors","Mitotic G1 phase and G1/S transition","Axon guidance","DAG and IP3 signaling","Leishmania infection","HIV Infection","Si
gnaling by PTK6","GPCR downstream signalling","Ion homeostasis","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Antiviral mechanism by IFN-stimulated gene
s","Interferon alpha/beta signaling","Interleukin-2 family signaling","RHO GTPases activate PKNs","G1 Phase","Semaphorin interactions","CaM pathway","Parasite infection","Host Interactions of HIV fact
ors","PTK6 promotes HIF1A stabilization","G alpha (i) signalling events","RET signaling","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","ISG15 antiviral mechanism"
,"Regulation of IFNA signaling","Interleukin-15 signaling","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Cyclin D associated events in G1","Sema4D 
in semaphorin signaling","Calmodulin induced events","Leishmania phagocytosis","The role of Nef in HIV-1 replication and disease pathogenesis","Visual phototransduction","MAP kinase activation","CREB1
 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Sema4D induced cell migration and growth-cone collapse","Activation of RAC1 downstream of NMDARs","FCGR3A-mediated phagocy
tosis","Nef and signal transduction","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","The phototransduction cascade","MAPK targets/ Nuclear events medi
ated by MAP kinases","Ras activation upon Ca2+ influx through NMDA receptor","RSK activation","Nef Mediated CD4 Down-regulation",Inactivation,"recovery and regulation of the phototransduction cascade"
,"CREB phosphorylation"}

> <broad_targets>
{JAK1,JAK2,JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{EX-A205,EXA205,BCPP000274,Tofacitinib,Tasocitinib,477600-75-2,477600752,CP-690550,CP690550,"CP 690550",racemic-tofacitinib,racemictofacitinib,1259404-17-5,1259404175,rac-Tofacitinib,racTofacitinib,"C
P-690,550","CP690,550","Tofacitinib (CP-690550,Tasocitinib)","Tofacitinib (CP690550,Tasocitinib)",UNII-87LA6FU830,UNII87LA6FU830,CHEMBL221959,CHEBI:71200,87LA6FU830,"477600-75-2 (free b","477600752 (f
ree b",S2789}

> <pdid>
PD003234

> <targets>
{JAK3,JAK}

> <classes>
{}

> <pubchem_cids>
{9926791}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 36 38  0  0  0  0            999 V2000
    7.7927   -4.5047    0.0000 C   0  0
    6.4933   -3.7553    0.0000 C   0  0
    6.4943   -5.2553    0.0000 C   0  0
    7.7921   -3.0049    0.0000 F   0  0
    5.1929   -3.0062    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 S   0  0
   -7.7978    2.9922    0.0000 C   0  0
   -6.5036    5.2446    0.0000 O   0  0
   -7.8008    4.4919    0.0000 O   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 F   0  0
    5.2014   -0.0119    0.0000 F   0  0
    3.9051    0.7424    0.0000 F   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.5507   -8.7432    0.0000 C   0  0
    3.8027   -7.4429    0.0000 C   0  0
    6.4861   -8.2646    0.0000 C   0  0
    7.7838   -9.0169    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
  8 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 32  1  0
 32 35  1  0
 35 36  3  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14281

> <plate>
PLATE 004

> <well>
A2

> <supplier_cmpd_name>
Odanacatib

> <ctcr_id>
6901

> <supplier_cmpd_id>
T6035

> <smiles>
CC(C)(F)CC(NC(c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C#N

> <pd_targets>
{CTSK,CTSS,CTSV,CTSL,CTSZ,CTSB,CTSF}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C1: Papain"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"Metabolism of proteins","RNA Polymerase II Transcription","Adaptive Immune System","Infectious disease","Post-translational protein modifica
tion","Innate Immune System","Generic Transcription Pathway","Class I MHC mediated antigen processing & presentation","SARS-CoV Infections","Asparagine N-linked glycosylation","Toll-like Receptor Casc
ades","MHC class II antigen presentation","Transcriptional regulation by RUNX1","Antigen processing-Cross presentation","SARS-CoV-1 Infection","Transport to the Golgi and subsequent modification","Tra
fficking and processing of endosomal TLR","RUNX1 regulates transcription of genes involved in differentiation of keratinocytes","Endosomal/Vacuolar pathway","Attachment and Entry","ER to Golgi Anterog
rade Transport","Cargo concentration in the ER"}

> <broad_targets>
{CTSK}

> <broad_moa>
{"cathepsin inhibitor"}

> <synonyms>
{"DANACATIB (MK0822",SCHEMBL18540595,HMS3654O04,HMS3747O13,NCGC00387856-01,NCGC0038785601,AK322092,DB-072775,DB072775,FT-0771899,FT0771899,T6035,S1115,Odanacatib,"Odanacatib (MK-0822)"}

> <pdid>
PD011129

> <targets>
{"Cathepsin K"}

> <classes>
{Others}

> <pubchem_cids>
{57459022}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 34 35  0  0  1  0            999 V2000
    7.0435   -7.0231    0.0000 C   0  0
    6.2930   -8.3219    0.0000 C   0  0
    4.7922   -8.3224    0.0000 O   0  0
    4.0413   -9.6219    0.0000 C   0  0
    4.7913  -10.9209    0.0000 O   0  0
    2.5405   -9.6223    0.0000 C   0  0  2  0  0  0
    1.7882  -10.9210    0.0000 C   0  0
    2.5359  -12.2223    0.0000 C   0  0
    1.7837  -13.5210    0.0000 C   0  0
    2.5291  -14.8227    0.0000 C   0  0
    1.7746  -16.1191    0.0000 C   0  0
    0.2746  -16.1139    0.0000 C   0  0
   -0.4709  -14.8122    0.0000 C   0  0
    0.2836  -13.5158    0.0000 C   0  0
    1.7928   -8.3210    0.0000 N   0  0
    2.5451   -7.0223    0.0000 C   0  0  1  0  0  0
    3.5451   -7.0241    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    4.0505   -4.4281    0.0000 C   0  0
    4.7968   -5.7302    0.0000 C   0  0
    6.2967   -5.7359    0.0000 O   0  0
    4.2937   -6.5945    0.0000 O   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
    0.3114   -2.9665    0.0000 C   0  0
    9.5439   -7.3095    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  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
 33 25  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14282

> <plate>
PLATE 004

> <well>
A3

> <supplier_cmpd_name>
Delapril Hydrochloride

> <ctcr_id>
11230

> <supplier_cmpd_id>
T3281

> <smiles>
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ACE}

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

> <synonyms>
{"delapril hydrochloride","Delapril HCl",83435-67-0,83435670,"REV 6000A",UNII-2SMM3M5ZMH,UNII2SMM3M5ZMH,2SMM3M5ZMH,CV-3317,CV3317,"Delapril (hydrochloride)","CV 3317","CCRIS 1925","Delapril hydrochlor
ide (USAN:JAN)",NCGC00181755-01,NCGC0018175501,Cupressin,Delaket,Adecut,C26H32N,T3281,Delapril Hydrochloride}

> <pdid>
PD014193

> <targets>
{ACE}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{5362115}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 20  0  0  0  0            999 V2000
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 P   0  0
    0.0007    0.0004    0.0000 O   0  0
    1.3000    2.2500    0.0000 O   0  0
    0.0011    1.5002    0.0000 O   0  5
    3.9000    0.7500    0.0000 P   0  0
    5.1992    0.0004    0.0000 O   0  0
    3.9000    2.2500    0.0000 O   0  0
    5.1989    1.5002    0.0000 O   0  5
    2.6000   -1.5000    0.0000 Cl  0  0
    1.3011   -0.7502    0.0000 Cl  0  0
   27.8999    0.3750    0.0000 O   0  0
   25.3999    0.3750    0.0000 Na  0  3
   10.2999    0.0000    0.0000 C   0  0
    9.0000    0.7500    0.0000 P   0  0
    7.7007    0.0004    0.0000 O   0  0
    9.0000    2.2500    0.0000 O   0  0
    7.7010    1.5002    0.0000 O   0  5
   11.5999    0.7500    0.0000 P   0  0
   12.8992    0.0004    0.0000 O   0  0
   11.5999    2.2500    0.0000 O   0  0
   12.8988    1.5002    0.0000 O   0  5
   10.2999   -1.5000    0.0000 Cl  0  0
    9.0010   -0.7502    0.0000 Cl  0  0
   22.8999    0.3750    0.0000 O   0  0
   20.3999    0.3750    0.0000 Na  0  3
   17.8999    0.3750    0.0000 O   0  0
   15.3999    0.3750    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 14 23  1  0
 14 24  1  0
M  CHG  6   5  -1   9  -1  13   1  18  -1  22  -1  26   1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14283

> <plate>
PLATE 004

> <well>
A4

> <supplier_cmpd_name>
Disodium clodronate tetrahydrate

> <ctcr_id>
11231

> <supplier_cmpd_id>
T3280

> <smiles>
C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.O.[Na+].C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.O.[Na+].O.O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T3280,"Disodium clodronate tetrahydrate"}

> <pdid>
PD015225

> <targets>
{IL-1¦Â,IL-6,TNF-¦Á}

> <classes>
{Apoptosis,Immunology/Inflammation}

> <pubchem_cids>
{133640198}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 25 27  0  0  0  0            999 V2000
   12.9956   -4.4926    0.0000 C   0  0
   11.6977   -5.2444    0.0000 C   0  0
   10.3964   -4.4967    0.0000 O   0  0
    9.0977   -5.2490    0.0000 C   0  0
    9.1003   -6.7490    0.0000 O   0  0
    7.7964   -4.5012    0.0000 C   0  0
    6.4973   -5.2512    0.0000 C   0  0
    5.1983   -4.5012    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4973   -2.2512    0.0000 N   0  0
    7.7964   -3.0012    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2817   -2.2191    0.0000 C   0  0
   -3.9144   -2.2193    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 17  1  0
 24 25  2  0
 25 14  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14284

> <plate>
PLATE 004

> <well>
A5

> <supplier_cmpd_name>
Tazarotene

> <ctcr_id>
3067

> <supplier_cmpd_id>
T6696

> <smiles>
CCOC(=O)c1ccc(nc1)C#Cc2ccc3SCCC(C)(C)c3c2

> <pd_targets>
{CYP3A4,RARB,KMT2A,RARG,RARA,RXRB}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator","Cytochrome P450","Nuclear receptor",Reader,"Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Nuclear hormone recepto
r subfamily 2","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group B","Nuclear hormone receptor subfamily 2 group B","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 gro
up B member 2","Nuclear hormone receptor subfamily 1 group B member 3","Nuclear hormone receptor subfamily 1 group B member 1","Nuclear hormone receptor subfamily 2 group B member 2"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Nuclear hormone receptors","Chromatin modifying enzymes","CYP3 family","1B. Retinoic acid receptors","2.1.1.43 Histone methyltransferases (HMTs)","2B. Retinoid X 
receptors"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Post-translational protein modification","Biosynthesis of specialized p
roresolving mediators (SPMs)","Generic Transcription Pathway",SUMOylation,"Biosynthesis of DHA-derived SPMs","Nuclear Receptor transcription pathway","Transcriptional regulation by RUNX1","SUMO E3 lig
ases SUMOylate target proteins","Biosynthesis of maresins","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","SUMOylation of intracellular receptors","Biosynthesi
s of maresin-like SPMs"}

> <broad_targets>
{RARA,RARB,RARG,RXRB}

> <broad_moa>
{"retinoid receptor agonist"}

> <synonyms>
{tazarotene,118292-40-3,118292403,Tazorac,Zorac,"Ethyl 6-((4,4-dimethylthiochroman-6-yl)ethynyl)nicotinate","Ethyl 6((4,4dimethylthiochroman6yl)ethynyl)nicotinate",Avage,AGN-190168,AGN190168,Fabior,"A
GN 190168","Tazarotene (Avage)",UNII-81BDR9Y8PS,UNII81BDR9Y8PS,C21H21NO2S,81BDR9Y8PS,CHEMBL1657,CHEBI:32184,NCGC00167525-01,NCGC0016752501,"ethyl 6-((4","ethyl 6((4",4-,4,T6696,S1569,Tazarotene}

> <pdid>
PD009714

> <targets>
{Others,Autophagy,RAR/RXR}

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

> <pubchem_cids>
{5381}

$$$$
TargetMol_L2400_Endocrinology hormones 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
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -5.1962    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
    6.4995    3.7443    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  1  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
 10 12  1  0
  2 13  1  6
 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_L2400_Endocrinology hormones library

> <id>
14285

> <plate>
PLATE 004

> <well>
A6

> <supplier_cmpd_name>
Liquiritigenin

> <ctcr_id>
12273

> <supplier_cmpd_id>
T3325

> <smiles>
C1[C@H](Oc2c(C1=O)ccc(c2)O)c1ccc(cc1)O

> <pd_targets>
{PSMB5,NA,XDH,CYP19A1,TRPM3,ESR2}

> <pathway_gtopdb>
{Enzyme,Protease,"Threonine protease","Threonine protease PBT clan","Threonine protease T1A subfamily",Hydrolase,Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 19
A","Cytochrome P450 19A1","Unclassified protein","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone recept
or subfamily 3 group A member 2"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PB: Threonine (T) Peptidases","T1: Proteasome","1.-.-.- Oxidoreductases","Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","Ion channels",Receptors,
"Voltage-gated ion channels","Nuclear hormone receptors","Transient Receptor Potential channels","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Regulation of mitotic cell cycle","APC/C-mediated degradation of cell cycle proteins","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","APC/C:Cdc20
 mediated degradation of mitotic proteins","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin
 A",Metabolism,"Metabolism of nucleotides","Biological oxidations","Nucleobase catabolism","Phase I - Functionalization of compounds","Purine catabolism","Cytochrome P450 - arranged by substrate type"
,"Endogenous sterols","Transport of small molecules","Signal Transduction","Ion channel transport","Intracellular signaling by second messengers","Stimuli-sensing channels","PIP3 activates AKT signali
ng","TRP channels","Negative regulation of the PI3K/AKT network",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling"}

> <broad_targets>
{CYP19A1,XDH}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Liquiritigenin,578-86-9,578869,(S)-7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one,(S)7Hydroxy2(4hydroxyphenyl)chroman4one,"4',7-Dihydroxyflavanone","4',7Dihydroxyflavanone",(2S)-liquiritigenin,(2S)liquir
itigenin,5-DEOXYFLAVANONE,5DEOXYFLAVANONE,LIQUIRTIGENIN,UNII-T194LKP9W6,UNIIT194LKP9W6,7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one,7hydroxy2(4hydroxyphenyl)chroman4one,CHEMBL252642,T194LKP9W6,CHEBI:2
,T3325}

> <pdid>
PD006779

> <targets>
{ER¦Â}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{114829}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 38 42  0  0  1  0            999 V2000
    0.1769  -10.9022    0.0000 C   0  0
    1.1786   -9.7856    0.0000 N   0  0
    2.6463  -10.0952    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
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0031    0.0000 O   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
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
    2.6023    2.9968    0.0000 C   0  0
    3.9037    3.7427    0.0000 C   0  0
    5.2005    2.9887    0.0000 C   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 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    3.1813   -7.5478    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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  9  1  0
 17 12  2  0
 15 18  1  1
 18 19  1  0
 18 20  2  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 23 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
  7 36  1  0
 36 37  2  0
 37  4  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14286

> <plate>
PLATE 004

> <well>
A7

> <supplier_cmpd_name>
PD123319

> <ctcr_id>
7351

> <supplier_cmpd_id>
T6067

> <smiles>
CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c4ccccc4)c5ccccc5)cc1C

> <pd_targets>
{KDM4E,CYP2C9,AGTR2,AGTR1,AGTR1B,ALDH1A1,KMT2A,MEN1,CYP3A4,CYP2C19,CYP1A2,FFP,ALOX15,CYP2D6,HSD17B10}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor",Eraser,"Cytochrome P450","Family A G protein-coupled receptor",Oxidoreductase,Reader,Protease,Transferase,"Lysine demethylase","Cytochrome P450 famil
y 2","Peptide receptor (family A GPCR)",Bromodomain,"Cysteine protease","Cytochrome P450 family 3","Cytochrome P450 family 1","Jumonji domain-containing","Cytochrome P450 family 2C","Short peptide rec
eptor (family A GPCR)","Cysteine protease CA clan","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 2C9","Angiotensin receptor","Cysteine protease C
1A family","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","Angiote
nsin receptors","CYP3 family","CYP1 family",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Metabolism of amino acids and derivatives","Phase I - Functionalization of compounds","GPCR ligand
 binding","Biosynthesis of specialized proresolving mediators (SPMs)","Branched-chain amino acid catabolism","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Etha
nol oxidation","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs",Xenobiotics,"Peptide ligand-binding receptors","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs","CYP2E1 rea
ctions","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of DPAn-3-derived protectins and resolvins"}

> <broad_targets>
{AGTR2}

> <broad_moa>
{"angiotensin antagonist"}

> <synonyms>
{PD123319,"PD 123319",PD-123319,130663-39-7,130663397,CHEBI:61014,C31H32N4O3,CHEMBL157946,136676-91-0,136676910,"Epitope ID:140138",GTPL597,SCHEMBL668525,CHEMBL321820,BCP08027,EX-A2290,EXA2290,2633AH,
BDBM50282396,s7098,ZINC22015557,CCG-269765,CCG269765,CS-1548,CS1548,QC-5343,QC5343,SB16509,AC-33098,AC33098,S7098}

> <pdid>
PD010623

> <targets>
{RAAS}

> <classes>
{}

> <pubchem_cids>
{5311345}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 25 26  0  0  0  0            999 V2000
    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
    3.8988   -3.7512    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -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
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
  9 23  1  0
 23 24  1  0
  7 25  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14287

> <plate>
PLATE 004

> <well>
A8

> <supplier_cmpd_name>
Licochalcone A

> <ctcr_id>
11479

> <supplier_cmpd_id>
T3600

> <smiles>
CC(C)(C=C)c1c(cc(c(c1)/C=C/C(=O)c1ccc(cc1)O)OC)O

> <pd_targets>
{PTPN1,NANH}

> <pathway_gtopdb>
{Enzyme,Phosphatase,Hydrolase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by MECP2","MECP2 regulates neuronal receptors and channels"}

> <broad_targets>
{PTPN1}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{"licochalcone a",58749-22-7,58749227,Licochalcone-A,LicochalconeA,UNII-JTV5467968,UNIIJTV5467968,CHEMBL139702,JTV5467968,"Licochalcone-A, Synthetic","LicochalconeA, Synthetic","3-Dimethylallyl-4,4'-d
ihydroxy-6-methoxychalcone","3Dimethylallyl4,4'dihydroxy6methoxychalcone","LICOAGROCHACONE A","Licohalconel A",SCHEMBL114042,"Chalcone base",T3600,"Licochalcone A"}

> <pdid>
PD017864

> <targets>
{Caspase-3}

> <classes>
{Apoptosis,Proteases/Proteasome}

> <pubchem_cids>
{5318998}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14288

> <plate>
PLATE 004

> <well>
A9

> <supplier_cmpd_name>
Tectoridin

> <ctcr_id>
12808

> <supplier_cmpd_id>
T3665

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2604   -4.1945    0.0000 C   0  0
    5.6514   -2.7464    0.0000 N   0  0
    4.2033   -2.3554    0.0000 C   0  0
    6.9457   -1.9987    0.0000 C   0  0
    8.2447   -2.7489    0.0000 O   0  0
    6.9464   -0.4979    0.0000 C   0  0
    8.2442    0.2543    0.0000 C   0  0
    8.2418    1.7543    0.0000 C   0  0
    6.9415    2.5022    0.0000 C   0  0
    5.6437    1.7501    0.0000 C   0  0
    5.6461    0.2501    0.0000 C   0  0
    6.9391    4.0022    0.0000 F   0  0
    3.8907   -5.2582    0.0000 C   0  0
    2.5909   -6.0068    0.0000 O   0  0
    5.1887   -6.0101    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
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 O   0  0
   -3.8942    5.2531    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   -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  2  1  0
  4  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
 11 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  1 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  1  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 22 29  1  0
 29 30  2  0
 30 19  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14289

> <plate>
PLATE 004

> <well>
A10

> <supplier_cmpd_name>
PF-04418948

> <ctcr_id>
12770

> <supplier_cmpd_id>
T3306

> <smiles>
C(C1(CN(C1)C(=O)c1ccc(cc1)F)C(=O)O)Oc1cc2c(cc(OC)cc2)cc1

> <pd_targets>
{PTGER2,LTB4R,PDE3A,PDE3B,NQO2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Phosphodiesterase,Oxidoreductase,"Small molecule receptor (family A GPCR)","Phosphodiesterase 3","Lipid-like ligand receptor (family A
 GPCR)","Phosphodiesterase 3A","Prostanoid receptor","Leukotriene receptor"}

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

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Biological oxidations","Leishmania infection","GPCR ligand binding","Phase I - Functionalization of compounds","Leis
hmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","ADORA2B mediated
 anti-inflammatory cytokines production","Leukotriene receptors"}

> <broad_targets>
{PTGER2}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{F0441894,PF-04418948,PF04418948,1078166-57-0,1078166570,"PF 04418948",UNII-I7Z38E70VF,UNIII7Z38E70VF,I7Z38E70VF,GTPL5817,SCHEMBL3632622,CHEMBL3286797,DTXSID80148292,HMS3740A11,BCP24203,EX-A1253,EXA12
53,s7211,ZINC95644391,AKOS024458362,CCG-268755,CCG268755,CS-5011,CS5011,DB12024,NCGC00371019-01,NCGC0037101901,NCGC0037,T3306}

> <pdid>
PD012275

> <targets>
{PGE2,Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{25114442}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14290

> <plate>
PLATE 004

> <well>
A11

> <supplier_cmpd_name>
GSK-2881078

> <ctcr_id>
12606

> <supplier_cmpd_id>
T3618

> <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_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14291

> <plate>
PLATE 004

> <well>
B2

> <supplier_cmpd_name>
Amentoflavone

> <ctcr_id>
11767

> <supplier_cmpd_id>
T3417

> <smiles>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

> <pd_targets>
{HPGD,HTR2C,XDH,MAPT,VCP,OPRD1,BACE1,REP,PGF,ELANE,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,PLCG1,HTR1D,DRD3,THRB,KMT2A,MEN1,AMPC,NS1
,MCL1,PTPN1,MMP9,APP,ALDH1A1,SKA,VEGFA,MMP2,PLA2G2A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other cytosolic protein",Transporter,"Secreted protein","Ion channel","Transcription factor","Epigenetic regulator","Unclassified protein","Family A G protein-coupled rece
ptor",Oxidoreductase,"Primary active transporter",Protease,"Ligand-gated ion channel","Nuclear receptor",Reader,Hydrolase,Phosphatase,Kinase,"Small molecule receptor (family A GPCR)","Endoplasmic reti
cular retrotranslocon family","Peptide receptor (family A GPCR)","Aspartic protease","Serine protease","GABA-A receptor","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Phosphatase","Metal
lo protease","Monoamine receptor","Short peptide receptor (family A GPCR)","Aspartic protease AA clan","Serine protease PA clan","Nuclear hormone receptor subfamily 1 group A","Tyrosine protein phosph
atase","Metallo protease MAM clan","Serotonin receptor","Opioid receptor","Aspartic protease A1A subfamily","Serine protease S1A subfamily","Dopamine receptor","Nuclear hormone receptor subfamily 1 gr
oup A member 2","Metallo protease M10A subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Eicosanoid turnover","G protein-coupled receptors","1.-.-.- Oxidoreductases","Peptidases and proteinases","Anti-infective targets","Glycerophospholipid turn
over","Nuclear hormone receptors","B-cell lymphoma 2 (Bcl-2) protein family",Phosphatases,"Prostaglandin synthases","5-Hydroxytryptamine receptors","Opioid receptors","AA: Aspartic (A) Peptidases","Vi
ral protein targets","PA: Serine (S) Peptidases","Phosphoinositide-specific phospholipase C","Dopamine receptors","1A. Thyroid hormone receptors","Protein tyrosine phosphatases non-receptor type (PTPN
)","MA: Metallo (M) Peptidases","Phospholipase A<sub>2</sub>","A1: Pepsin","Coronavirus (CoV) proteins","S1: Chymotrypsin","M10: Matrix metallopeptidase"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Neuronal System",Disease,"Metabolism of proteins","Immune System","Gene expression (Transcription)","Developmental Biology","Metabolism of lipids","Signaling by GPCR
","Metabolism of nucleotides","Transmission across Chemical Synapses","Infectious disease","Amyloid fiber formation","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Post-translational
 protein modification","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Nervous system development","Biological oxidations","Biosynthesis of specialized proresolving mediators 
(SPMs)","GPCR ligand binding","Nucleobase catabolism","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","Signaling by VEGF","Complement cascade","Leishmania infec
tion",SUMOylation,"Signaling by Interleukins","Generic Transcription Pathway","Axon guidance","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Phospholipid metabolism","Biosyn
thesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Purine catabolism","Activation of NMDA receptors and postsynaptic events","SARS-CoV-1 Infection","VEGF ligand-receptor interactions"
,"Regulation of Complement cascade","Leishmania parasite growth and survival","SUMO E3 ligases SUMOylate target proteins","Interleukin-4 and Interleukin-13 signaling","Transcriptional Regulation by ME
CP2","EPH-Ephrin signaling","Toll Like Receptor 5 (TLR5) Cascade","Ethanol oxidation","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Glycerophospholipid biosynthesis
","Biosynthesis of D-series resolvins","Amine ligand-binding receptors","Post NMDA receptor activation events","Attachment and Entry","Peptide ligand-binding receptors","SARS-CoV-1 Genome Replication 
and Transcription","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection","SUMOylation of intracellular receptors","MECP2 regulates
 neuronal receptors and channels","EPH-ephrin mediated repulsion of cells","MyD88 cascade initiated on plasma membrane","TFAP2 (AP-2) family regulates transcription of growth factors and their recepto
rs","Acyl chain remodelling of PC","Serotonin receptors","Activation of AMPK downstream of NMDARs","Replication of the SARS-CoV-1 genome","FCGR3A-mediated IL10 synthesis","Dopamine receptors","TAK1 ac
tivates NFkB by phosphorylation and activation of IKKs complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Amentoflavone,1617-53-4,1617534,Didemethyl-ginkgetin,Didemethylginkgetin,"3',8''-Biapigenin","3',8''Biapigenin",Amenthoflavone,UNII-9I1VC79L77,UNII9I1VC79L77,"I3,II8-biapigenin","I3,II8biapigenin",ML
S000574827,CHEBI:2631,9I1VC79L77,MFCD00017470,SMR000156235,Tridemethylsciadopitysin,SR-01000721725,SR01000721725,"NSC 295677",BIDD:PXR002,T3417}

> <pdid>
PD052453

> <targets>
{COX,COX-2,¦Ê-opioid receptor,CYP2C9,CYP3A4,PLA2,Apoptosis,Bacterial,Fungal,Reactive Oxygen Species,RSV}

> <classes>
{Endocrinology/Hormones,Immunology/Inflammation,Metabolism,GPCR/G Protein,Neuroscience,Anti-infection,Apoptosis,Metabolic Enzyme/Protease,NF-ºB}

> <pubchem_cids>
{5281600}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 32  0  0  1  0            999 V2000
    1.4374    6.2772    0.0000 C   0  0
    1.0363    4.8318    0.0000 C   0  0
    2.0874    3.7605    0.0000 C   0  0
    3.5398    4.1354    0.0000 O   0  0
    1.6861    2.3143    0.0000 O   0  0
    2.7117    1.2364    0.0000 C   0  0  2  0  0  0
    3.6011    0.0286    0.0000 C   0  0
    2.7272   -1.1906    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -6.4952   -3.7500    0.0000 O   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5981    0.0000    0.0000 C   0  0
    1.3949    1.7454    0.0000 C   0  0
    4.1685    1.5408    0.0000 C   0  0
    5.1849    0.4377    0.0000 O   0  0
    4.6162    2.9733    0.0000 C   0  0
    6.0796    3.3025    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14  9  1  0
 14 15  1  6
 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
 22 23  1  0
 23 13  1  0
 23 17  1  0
 23 24  1  1
 10 25  1  1
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14292

> <plate>
PLATE 004

> <well>
B3

> <supplier_cmpd_name>
17 alpha-propionate

> <ctcr_id>
12611

> <supplier_cmpd_id>
T3357

> <smiles>
CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C(=O)CO

> <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 antagonist"}

> <synonyms>
{"7 ALPHAPROPIONAT",Clascoterone,"17 alpha-propionate","17 alphapropionate",19608-29-8,19608298,CB-03-01,CB0301,"Cortexolone 17alpha-propionate","Cortexolone 17alphapropionate",UNII-XN7MM8XG2M,UNIIXN7
MM8XG2M,"Cortexolone 17 alpha-propionate","Cortexolone 17 alphapropionate",XN7MM8XG2M,"Clascoterone (USAN)","Pregn-4-ene-3,20-dione, 21-hydroxy-17-(1-oxopropoxy)-","Pregn4ene3,20dione, 21hydroxy17(1ox
opropoxy)",Winlev,T3357}

> <pdid>
PD056557

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{11750009}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 40 42  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2940   -3.7521    0.0000 C   0  0
    0.0063   -4.4998    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   -5.2578    0.0000 N   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.3272   -7.4918    0.0000 N   0  0
   -6.7944   -7.8036    0.0000 N   0  0
   -7.5445   -6.5046    0.0000 C   0  0
   -6.5408   -5.3899    0.0000 S   0  0
   -9.0345   -6.3480    0.0000 C   0  0
   -9.9169   -7.5610    0.0000 F   0  0
   -9.6442   -4.9775    0.0000 F   0  0
  -10.5262   -6.1905    0.0000 F   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    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
    7.7912    6.0076    0.0000 C   0  0
    7.7921    7.5076    0.0000 F   0  0
    9.0900    5.2572    0.0000 F   0  0
    9.0905    6.7570    0.0000 F   0  0
    2.5936    6.0075    0.0000 C   0  0
    1.2941    5.2583    0.0000 F   0  0
    2.5941    7.5075    0.0000 F   0  0
    1.2949    6.7581    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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 28 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14293

> <plate>
PLATE 004

> <well>
B4

> <supplier_cmpd_name>
XCT790

> <ctcr_id>
11486

> <supplier_cmpd_id>
T0593

> <smiles>
COc1c(ccc(c1)/C=C(\C#N)/C(=O)Nc1nnc(s1)C(F)(F)F)OCc1c(cc(cc1)C(F)(F)F)C(F)(F)F

> <pd_targets>
{ESRRA,USP2,FFP}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Protease,Transferase,"Nuclear hormone receptor subfamily 3","Cysteine protease","Nuclear hormone receptor subfamily 3 group B","Cysteine protease CA c
lan","Nuclear hormone receptor subfamily 3 group B member 1","Cysteine protease C19 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Peptidases and proteinases","3B. Estrogen-related receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Regulation of RUNX2 exp
ression and activity","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{725247-18-7,725247187,"XCT 790",XCT-790,CHEMBL189753,CHEBI:79999,MFCD08277031,796844-24-1,796844241,GTPL2832,C23H13F9N4O3S,DTXSID40426088,HMS3263N08,AMY40919,BCP08393,EX-A1708,EXA1708,Tox21_501263,To
x21501263,Tox21-501263,"Tox21 501263",BDBM50155833,FD5021,ZINC14191684,AKOS024457878,CCG-222567,CCG222567,LP01263,SDCCGS,T0593,XCT790}

> <pdid>
PD002627

> <targets>
{ERR¦Á}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{6918788}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 23  0  0  1  0            999 V2000
    2.5953   -3.0022    0.0000 C   0  0
    2.5978   -1.5022    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
    3.8990   -0.7543    0.0000 N   0  0
    5.1978   -1.5065    0.0000 C   0  0
    5.1953   -3.0065    0.0000 O   0  0
    6.4990   -0.7587    0.0000 C   0  0
    7.7977   -1.5108    0.0000 N   0  0
    9.0990   -0.7630    0.0000 C   0  0
    9.1015    0.7370    0.0000 O   0  0
   10.3977   -1.5152    0.0000 C   0  0
   11.6994   -0.7696    0.0000 C   0  0
   12.9959   -1.5240    0.0000 C   0  0
   12.9908   -3.0240    0.0000 C   0  0
   11.6892   -3.7696    0.0000 C   0  0
   10.3927   -3.0152    0.0000 C   0  0
   14.2974   -0.7784    0.0000 Cl  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  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14294

> <plate>
PLATE 004

> <well>
B5

> <supplier_cmpd_name>
JNJ-63533054

> <ctcr_id>
12732

> <supplier_cmpd_id>
T3119

> <smiles>
C[C@@H](c1ccccc1)NC(=O)CNC(=O)c1cc(ccc1)Cl

> <pd_targets>
{GPR139,RORC,ATM}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor",Kinase,"Nuclear hormone receptor subfamily 1","Protein Kinase","Nuclear hormone receptor sub
family 1 group F","Atypical protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","Orphan and other 7TM receptors","1F. Retinoic acid-related orphans",Atypical,"Class A Orphans","Pho
sphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription","Cell Cycle Checkpoints","Generic Transcription Pathway","G1/S DNA Damage Checkpoints","Transcriptional regulation by 
RUNX3","p53-Dependent G1/S DNA damage checkpoint","RUNX3 Regulates Immune Response and Cell Migration","p53-Dependent G1 DNA Damage Response","Stabilization of p53","Autodegradation of the E3 ubiquiti
n ligase COP1"}

> <broad_targets>
{GPR139}

> <broad_moa>
{"G protein-coupled receptor agonist"}

> <synonyms>
{NJ6353305,JNJ-63533054,JNJ63533054,1802326-66-4,1802326664,"JNJ 63533054",3-chloro-N-(2-oxo-2-(((1S)-1-phenylethyl)amino)ethyl)benzamide,3chloroN(2oxo2(((1S)1phenylethyl)amino)ethyl)benzamide,CHEMBL3
633720,"Benzamide, 3-chloro-N-(2-oxo-2-(((1S)-1-phenylethyl)amino)ethyl)-","Benzamide, 3chloroN(2oxo2(((1S)1phenylethyl)amino)ethyl)",GTPL8766,EX-A2395,EXA2395,ZINC3429078,BDBM50132143,s,T3119}

> <pdid>
PD050145

> <targets>
{hGPR139}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{2548547}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 30  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 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7537    0.0000 C   0  0
    3.9019    0.7463    0.0000 C   0  0
    5.2031    1.4926    0.0000 C   0  0
    6.4999    0.7389    0.0000 C   0  0
    6.4957   -0.7611    0.0000 C   0  0
    5.1945   -1.5074    0.0000 C   0  0
    7.8011    1.4852    0.0000 O   0  0
    1.2984   -0.7513    0.0000 C   0  0
   -0.0026   -1.4980    0.0000 C   0  0
   -1.2998   -0.7448    0.0000 C   0  0
   -1.2961    0.7552    0.0000 C   0  0
    0.0048    1.5020    0.0000 C   0  0
    1.3020    0.7488    0.0000 C   0  0
   -2.5924    1.5115    0.0000 O   0  0
   -2.5866    3.0123    0.0000 C   0  0
   -3.8829    3.7686    0.0000 C   0  0
   -3.8771    5.2694    0.0000 N   0  0
   -5.1727    6.0253    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
   12.8893   -0.0017    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 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_L2400_Endocrinology hormones library

> <id>
14295

> <plate>
PLATE 004

> <well>
B6

> <supplier_cmpd_name>
Endoxifen E-isomer hydrochloride

> <ctcr_id>
12245

> <supplier_cmpd_id>
T3645

> <smiles>
CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCCNC)/c1ccccc1.Cl

> <pd_targets>
{CYP19A1}

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

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

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

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{19719461,1197194-61-8,1197194618,"Endoxifen E-isomer HCl","Endoxifen Eisomer HCl","Endoxifen E-isomer hydrochloride","Endoxifen Eisomer hydrochloride","1197194-61-8 (HCl)","1197194618 (HCl)","Endoxif
en (E-isomer)","Endoxifen (Eisomer)","E-Endoxifen hydrochloride","EEndoxifen hydrochloride",AOB5063,"Endoxifen (E-isomer hydrochloride)","Endoxifen (Eisomer hydrochloride)",1032008-74-4,1032008744,BCP
18472,EX-A1161,EXA1161,A16343,T3645}

> <pdid>
PD016536

> <targets>
{ERR}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{91885447}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 36 38  0  0  1  0            999 V2000
    1.2951   -5.2547    0.0000 C   0  0
    1.2956   -3.7547    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0  2  0  0  0
    3.8856   -8.2573    0.0000 C   0  0
    2.5766  -10.5007    0.0000 C   0  0  2  0  0  0
    1.2805   -9.7439    0.0000 C   0  0
   -0.0238  -10.4849    0.0000 C   0  0
   -1.3176   -9.7260    0.0000 C   0  0
   -1.3073   -8.2260    0.0000 C   0  0
   -0.0032   -7.4850    0.0000 C   0  0
    1.2907   -8.2439    0.0000 C   0  0
   -2.6218  -10.4670    0.0000 Cl  0  0
    2.5719  -12.0015    0.0000 O   0  0
    3.8688  -12.7568    0.0000 C   0  0
    3.8641  -14.2576    0.0000 C   0  0
    5.1610  -15.0129    0.0000 N   0  0
    5.1563  -16.5137    0.0000 C   0  0
    3.8547  -17.2593    0.0000 O   0  0
    6.4532  -17.2690    0.0000 O   0  0
    6.4485  -18.7690    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 15  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 21 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14296

> <plate>
PLATE 004

> <well>
B7

> <supplier_cmpd_name>
VTP-27999

> <ctcr_id>
11774

> <supplier_cmpd_id>
T3064

> <smiles>
CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N1CCC[C@H](C1)[C@H](c1cc(ccc1)Cl)OCCNC(=O)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{REN}

> <broad_moa>
{"renin inhibitor"}

> <synonyms>
{TP2799,VTP-27999,VTP27999,942142-51-0,942142510,UNII-254XY8NV84,UNII254XY8NV84,CHEMBL1276678,254XY8NV84,"VTP 27999",methoxy)ethyl)carbamate,SCHEMBL1160991,DTXSID70583133,BCP10700,EX-A1756,EXA1756,ANW
-64909,ANW64909,BDBM50382334,MFCD20278231,ZINC35328520,AKOS016005345,DB12416,QC-4593,QC4593,NCGC003788,T3064}

> <pdid>
PD056412

> <targets>
{Renin}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{16126898}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14297

> <plate>
PLATE 004

> <well>
B8

> <supplier_cmpd_name>
PF-3274167

> <ctcr_id>
12841

> <supplier_cmpd_id>
T3347

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 34  0  0  0  0            999 V2000
    2.5981    0.0000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 C   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    5.1962   -1.5000    0.0000 C   0  0
    5.1962   -3.0000    0.0000 C   0  0
    6.5611   -2.3779    0.0000 C   0  0
    3.8971   -3.7500    0.0000 C   0  0
    4.2297   -5.2071    0.0000 C   0  0
    5.7224   -5.3544    0.0000 C   0  0
    6.3238   -3.9802    0.0000 C   0  0
    7.7879   -3.6507    0.0000 N   0  0
    8.8048   -4.7373    0.0000 C   0  0
   10.1533   -4.0803    0.0000 N   0  0
    9.9451   -2.5957    0.0000 C   0  0
   10.9098   -1.4470    0.0000 C   0  0
   10.3974   -0.0373    0.0000 C   0  0
    8.9203    0.2239    0.0000 C   0  0
    7.9556   -0.9247    0.0000 C   0  0
    8.4680   -2.3345    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14298

> <plate>
PLATE 004

> <well>
B9

> <supplier_cmpd_name>
Galeterone

> <ctcr_id>
5036

> <supplier_cmpd_id>
T6509

> <smiles>
CC12CCC(O)CC1=CCC3C2CCC4(C)C3CC=C4n5cnc6ccccc56

> <pd_targets>
{CYP17A1,CYP21A2,AR}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 17","Cytochrome P450 family 17A","Cytochrome P450 17A1","Transcription factor","Nuclear receptor","Cytochrome P450 family 21","Nuclear hormone recepto
r subfamily 3","Cytochrome P450 family 21A","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 21A2","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families",Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Androgen biosynthesis","Gene expression (Transcription)","Biological oxidations","RNA Polymerase II Transc
ription","Phase I - Functionalization of compounds","Generic Transcription Pathway","Cytochrome P450 - arranged by substrate type","Transcriptional regulation by RUNX2","Endogenous sterols","RUNX2 reg
ulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{AR,CYP17A1}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{SCHEMBL17556245,FT-0774426,FT0774426,T6509,S2803,Galeterone}

> <pdid>
PD010565

> <targets>
{"P450 (e.g. CYP17)","Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{72962446}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 24 26  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
    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
   -5.1953    1.5031    0.0000 C   0  0
   -5.1932    3.0039    0.0000 C   0  0
   -6.4914    3.7570    0.0000 C   0  0
   -6.4893    5.2570    0.0000 C   0  0
   -7.7918    3.0092    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.6012   -3.0004    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
    6.4995   -3.7442    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  1  1  0
  6  8  1  0
  8  9  2  0
  9 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
 14 16  1  0
  9 17  1  0
  1 18  1  1
 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_L2400_Endocrinology hormones library

> <id>
14300

> <plate>
PLATE 004

> <well>
B11

> <supplier_cmpd_name>
Bavachin

> <ctcr_id>
12254

> <supplier_cmpd_id>
T3846

> <smiles>
[C@H]1(CC(=O)c2c(O1)cc(c(c2)CC=C(C)C)O)c1ccc(cc1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Bavachin,19879-32-4,19879324,CORYFOLIN,(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one,(S)7Hydroxy2(4hydroxyphenyl)6(3methylbut2en1yl)chroman4one,CHEMBL469444,SCHEMBL4223610,
HY-N0233,HYN0233,MFCD11617359,s5469,ZINC15115057,AKOS032962062,CCG-267746,CCG267746,CS-6113,CS6113,W1593,879B324,T3846}

> <pdid>
PD044198

> <targets>
{ER¦Á,ER¦Â,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{14236566}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 22 24  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
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981    3.0000    0.0000 O   0  0
    2.5981    1.5000    0.0000 O   0  0
  1  2  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
 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  9  1  0
 16 20  1  0
 14 21  1  0
 10 22  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14301

> <plate>
PLATE 004

> <well>
C2

> <supplier_cmpd_name>
kaempferide

> <ctcr_id>
11497

> <supplier_cmpd_id>
T3806

> <smiles>
COc1ccc(cc1)c1c(c(=O)c2c(cc(cc2o1)O)O)O

> <pd_targets>
{ABCB1A,CYP1B1,ABCB1,CYP1A1,CYP1A2,MAPK14,MAPK10,MAOA}

> <pathway_gtopdb>
{Transporter,Enzyme,"Primary active transporter","Cytochrome P450",Kinase,Oxidoreductase,"ATP-binding cassette","Cytochrome P450 family 1","Protein Kinase","ABCB subfamily","Cytochrome P450 family 1B"
,"Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 1B1","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subf
amily"}

> <pathway_chembl>
{Transporters,Enzymes,"ATP-binding cassette transporter family","Cytochrome P450","Kinases (EC 2.7.x.x)","Catecholamine turnover","ABCB subfamily","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK f
amilies","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily","JNK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Biological oxidations","Abacavir transport and metabolism","Innate Immune System","Phase I - Functionalization of compounds","Abacavir transmembrane transport","Toll-like 
Receptor Cascades","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Amine Oxidase reactions","Endogenous sterols",Xenobiotics,"MyD88 cascade initiated on plasma me
mbrane","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","MAPK targets/ Nuclear eve
nts mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Kaempferide,491-54-3,491543,Kaempferid,4'-Methylkaempferol,4'Methylkaempferol,4'-O-Methylkaempferol,4'OMethylkaempferol,"Kaempferol 4'-methyl ether","Kaempferol 4'methyl ether",Campheride,"3,5,7-Trih
ydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one","3,5,7Trihydroxy2(4methoxyphenyl)4Hchromen4one","Kaempferol 4'-O-methyl ether","Kaempferol 4'Omethyl ether",Kaemperide,Kampheride,Kempferide,5,7-Dihy,7Dihy
,T3806,kaempferide}

> <pdid>
PD012582

> <targets>
{ER,Autophagy,Bacterial,Estrogen Receptor/ERR,Influenza Virus}

> <classes>
{Endocrinology/Hormones,Anti-infection,Autophagy,Others}

> <pubchem_cids>
{5281666}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 38 40  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  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6044    2.9977    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
   -3.8939    0.7546    0.0000 O   0  0
   -5.1904    1.5090    0.0000 C   0  0  1  0  0  0
   -6.4920    0.7635    0.0000 C   0  0  2  0  0  0
   -6.4971   -0.7365    0.0000 C   0  0  1  0  0  0
   -5.2007   -1.4909    0.0000 C   0  0  1  0  0  0
   -5.2059   -2.9909    0.0000 O   0  0
   -7.7988   -1.4820    0.0000 O   0  0
   -7.7884    1.5180    0.0000 O   0  0
   -5.1821    3.0099    0.0000 C   0  0
   -3.8794    3.7535    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.1690    3.2479    0.0000 O   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
    3.9117    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
    7.8166   10.4847    0.0000 O   0  0
    5.2238   11.9937    0.0000 O   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6021    2.4978    0.0000 O   0  0
    3.8990    0.7455    0.0000 O   0  0
    5.1996    1.4928    0.0000 C   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  1  1  0
  7  9  1  1
 10  9  1  1
 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  6
 14 17  1  1
 13 18  1  6
 12 19  1  1
 19 20  1  0
  3 21  1  6
 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  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
 29 34  1  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14302

> <plate>
PLATE 004

> <well>
C3

> <supplier_cmpd_name>
Oleuropein

> <ctcr_id>
13615

> <supplier_cmpd_id>
T6917

> <smiles>
C1=C([C@H](/C(=C\C)/[C@@H](O1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CC(=O)OCCc1cc(c(cc1)O)O)C(=O)OC

> <pd_targets>
{REP}

> <pathway_gtopdb>
{Enzyme,Transferase}

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

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{GPER1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Oleuropein,32619-42-4,32619424,UNII-2O4553545L,UNII2O4553545L,Oleoeuropein,2O4553545L,C25H32O13,"EINECS 251-129-6","EINECS 2511296",Oleuroperin,PubChem13040,"Oleuropein, >=98.0","Oleuropein, analytic
al standard",CHEBI:7747,MEGxp0_000369,MEGxp0000369,MEGxp0-000369,"MEGxp0 000369",SCHEMBL4306969,CHEMBL1911053,">=80 (",T6917}

> <pdid>
PD021523

> <targets>
{Aromatase,ROS,Apoptosis,PPAR}

> <classes>
{Endocrinology/Hormones,Immunology/Inflammation,Apoptosis,Cell Cycle/DNA Damage,Others}

> <pubchem_cids>
{5281544}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 67 74  0  0  1  0            999 V2000
    5.2007   -1.4909    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0  1  0  0  0
    6.4920    0.7636    0.0000 C   0  0  2  0  0  0
    5.1903    1.5091    0.0000 C   0  0  1  0  0  0
    3.8939    0.7546    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  2  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    2.6015   -2.9986    0.0000 C   0  0  1  0  0  0
    3.9027   -3.7449    0.0000 C   0  0
    3.9070   -5.2449    0.0000 C   0  0
    2.6101   -5.9986    0.0000 C   0  0  1  0  0  0
    1.3089   -5.2523    0.0000 C   0  0  2  0  0  0
    1.3046   -3.7523    0.0000 C   0  0
    0.0259   -4.5364    0.0000 C   0  0
    1.3356   -2.2526    0.0000 C   0  0
    0.0120   -6.0060    0.0000 C   0  0
    0.0163   -7.5060    0.0000 C   0  0
    1.3175   -8.2523    0.0000 C   0  0  1  0  0  0
    1.3217   -9.7523    0.0000 C   0  0  2  0  0  0
    0.0248  -10.5060    0.0000 C   0  0
    0.0291  -12.0060    0.0000 C   0  0
    1.3303  -12.7522    0.0000 C   0  0  1  0  0  0
    1.3346  -14.2522    0.0000 C   0  0
    2.6357  -14.9985    0.0000 C   0  0
    3.9326  -14.2448    0.0000 C   0  0
    3.9283  -12.7448    0.0000 C   0  0
    2.6272  -11.9985    0.0000 C   0  0  1  0  0  0
    2.6229  -10.4985    0.0000 C   0  0
    3.9198   -9.7449    0.0000 C   0  0
    3.9155   -8.2449    0.0000 C   0  0
    2.6144   -7.4986    0.0000 C   0  0  2  0  0  0
    3.9015  -15.7445    0.0000 C   0  0
    4.7852  -13.7222    0.0000 C   0  0
    2.8090  -13.0086    0.0000 C   0  0
    3.1534  -13.9475    0.0000 O   0  0
    3.7712  -11.8568    0.0000 O   0  0
    5.2500  -12.1132    0.0000 C   0  0  2  0  0  0
    5.7642  -13.5224    0.0000 O   0  0
    7.2417  -13.7816    0.0000 C   0  0  1  0  0  0
    8.2049  -12.6318    0.0000 C   0  0  2  0  0  0
    7.6907  -11.2226    0.0000 C   0  0  1  0  0  0
    6.2133  -10.9634    0.0000 C   0  0  1  0  0  0
    5.6991   -9.5543    0.0000 O   0  0
    8.6539  -10.0728    0.0000 O   0  0
    9.6823  -12.8910    0.0000 O   0  0
    7.7532  -15.1926    0.0000 C   0  0
    6.7884  -16.3411    0.0000 O   0  0
    0.4543   -9.2547    0.0000 C   0  0
    0.4529   -8.7547    0.0000 C   0  0
    3.9112   -6.7449    0.0000 C   0  0
    2.5931    1.5032    0.0000 O   0  0
    2.5901    3.0040    0.0000 C   0  0  2  0  0  0
    3.8892    3.7541    0.0000 O   0  0
    3.8892    5.2541    0.0000 C   0  0  1  0  0  0
    2.5902    6.0041    0.0000 C   0  0  2  0  0  0
    1.2912    5.2542    0.0000 C   0  0  1  0  0  0
    1.2911    3.7542    0.0000 C   0  0  1  0  0  0
   -0.0080    3.0043    0.0000 O   0  0
   -0.0078    6.0042    0.0000 O   0  0
    2.5903    7.5041    0.0000 O   0  0
    5.1906    6.0018    0.0000 C   0  0
    6.4885    5.2499    0.0000 O   0  0
    5.1852    3.0091    0.0000 O   0  0
    7.7884    1.5181    0.0000 O   0  0
    7.8010   -1.4797    0.0000 C   0  0
    9.0964   -0.7233    0.0000 O   0  0
    7.8088   -2.9796    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  1
 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
 25 26  1  0
 27 26  1  6
 27 22  1  0
 27 28  1  0
 28 19  1  0
 28 29  2  3
 29 30  1  0
 31 30  1  1
 31 11  1  0
 31 18  1  0
 25 32  1  0
 25 33  1  0
 22 34  1  1
 34 35  2  0
 34 36  1  0
 37 36  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
 42 43  1  6
 41 44  1  1
 40 45  1  6
 39 46  1  1
 46 47  1  0
 19 48  1  6
 18 49  1  1
 11 50  1  1
  5 51  1  6
 52 51  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 57 58  1  6
 56 59  1  1
 55 60  1  6
 54 61  1  1
 61 62  1  0
  4 63  1  1
  3 64  1  6
  2 65  1  1
 65 66  2  0
 65 67  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14303

> <plate>
PLATE 004

> <well>
C4

> <supplier_cmpd_name>
Ginsenoside Ro

> <ctcr_id>
12806

> <supplier_cmpd_id>
T3915

> <smiles>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@]3(CC[C@]4(CCC(C[C@H]4C3=CC[C@H]21)(C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([
C@H]1O)O)O)CO)O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ginsenoside Ro",34367-04-9,34367049,"Chikusetsusaponin V",ginsenoside-Ro,ginsenosideRo,Chikusetsusaponin-V,ChikusetsusaponinV,"Polysciasaponin P3",GINSENOSIDERO,"Chikusetsusaponin 5",UNII-OF1PLT74Q8
,UNIIOF1PLT74Q8,OF1PLT74Q8,CHEBI:67981,"Ginsenoside R0","Saponin V","Hericiumsaponin S3",CHEMBL4,T3915}

> <pdid>
PD065135

> <targets>
{"5-¦Á reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{11815492}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 30  0  0  1  0            999 V2000
   11.9173   -2.6819    0.0000 N   0  0
   13.3840   -2.9962    0.0000 N   0  0
   13.5384   -4.4882    0.0000 C   0  0
   12.1671   -5.0961    0.0000 C   0  0
   11.1870   -3.9775    0.0000 C   0  0
    9.6938   -4.1290    0.0000 C   0  0
    9.0791   -5.4972    0.0000 O   0  0
    8.8153   -2.9121    0.0000 N   0  0
    7.3221   -3.0635    0.0000 C   0  0  2  0  0  0
    6.4437   -1.8466    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
    0.0000    3.0000    0.0000 Cl  0  0
    6.7075   -4.4318    0.0000 C   0  0
   14.8332   -5.2421    0.0000 C   0  0
   16.1347   -4.4965    0.0000 C   0  0
   14.8286   -6.7421    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
  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  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  3  0
 18 24  1  0
  9 25  1  1
  3 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14304

> <plate>
PLATE 004

> <well>
C5

> <supplier_cmpd_name>
Darolutamide

> <ctcr_id>
12604

> <supplier_cmpd_id>
T6915

> <smiles>
[nH]1nc(cc1C(=O)N[C@H](Cn1nc(cc1)c1cc(c(cc1)C#N)Cl)C)C(C)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{Darolutamide,ODM-201,ODM201,"ODM 201",1297538-32-9,1297538329,"1297538 32 9",BAY-1841788,BAY1841788,"BAY 1841788",ODM-201;BAY-1841788,ODM201;BAY1841788,"ODM 201;BAY 1841788","Darolutamide (ODM-201)",
"Darolutamide (ODM201)","Darolutamide (ODM",T6915}

> <pdid>

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{67171867}

$$$$
TargetMol_L2400_Endocrinology hormones 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
   -2.5981   -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    1.5046    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
    6.4923    3.7567    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -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
   10.3927   -6.0004    0.0000 C   0  0
   11.6907   -5.2486    0.0000 O   0  0
   10.3953   -7.5004    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
  2  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
  1 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
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14305

> <plate>
PLATE 004

> <well>
C6

> <supplier_cmpd_name>
TUG-891

> <ctcr_id>
12731

> <supplier_cmpd_id>
T3433

> <smiles>
c1(c(ccc(c1)F)c1ccc(cc1)C)COc1ccc(cc1)CCC(=O)O

> <pd_targets>
{FFAR4,FFAR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Integration of energy metabolism","GPCR ligand binding","Regulation of insulin secretion","Class A/1 (Rhodopsin-like receptors)","Free fatty acid
s regulate insulin secretion","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion"}

> <broad_targets>
{FFAR4}

> <broad_moa>
{"free fatty acid receptor agonist"}

> <synonyms>
{UG89,TUG-891,TUG891,"TUG 891",1374516-07-0,1374516070,"3-(4-((5-fluoro-2-(4-methylphenyl)phenyl)methoxy)phenyl)propanoic acid","3(4((5fluoro2(4methylphenyl)phenyl)methoxy)phenyl)propanoic acid",CHEMB
L2058533,"3-(4-((4-fluoro-4'-methylbiphenyl-2-yl)methoxy)phenyl)propanoic acid","3(4((4fluoro4'methylbiphenyl2yl)methoxy)phenyl)propanoic acid",4-((4-Fluoro-4'-methyl(1,4((4Fluoro4'methyl(1,1'-bipheny
l)-2-yl)methoxy,1'biphenyl)2yl)methoxy,T3433}

> <pdid>
PD016454

> <targets>
{GPR120}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{57522038}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 18 20  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
  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  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
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14306

> <plate>
PLATE 004

> <well>
C7

> <supplier_cmpd_name>
(±)-Equol

> <ctcr_id>
6616

> <supplier_cmpd_id>
T4000

> <smiles>
Oc1ccc(cc1)C2COc3cc(O)ccc3C2

> <pd_targets>
{AR,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone recepto
r subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group A member 2"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Generic Transcription Pathway","PIP3 activates AKT signaling"
,"Transcriptional regulation by RUNX2","Negative regulation of the PI3K/AKT network","RUNX2 regulates bone development",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX2 regulates osteoblast dif
ferentiation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{94105-90-5,94105905,3-(4-hydroxyphenyl)chroman-7-ol,3(4hydroxyphenyl)chroman7ol,Equol,(+/-)-Equol,(+/)Equol,"(R,S)-Equol","(R,S)Equol","7,4'-Homoisoflavane","7,4'Homoisoflavane","Equol (racemic)","4'
,7-Dihydroxyisoflavane","4',7Dihydroxyisoflavane",Rac-Equol,RacEquol,"4',7-Isoflavandiol","4',7Isoflavandiol","2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-","2H1Benzopyran7ol, 3,4dihydro3(4h
ydroxyphenyl)",(RS)-Equol,(RS)Equol,"( inver",T6491,T4000,S2450,(±)-Equol}

> <pdid>
PD010715

> <targets>
{Estrogen/progestogen Receptor,Drug Metabolite,Estrogen Receptor/ERR}

> <classes>
{Endocrinology & Hormones,Metabolic Enzyme/Protease,Others}

> <pubchem_cids>
{382975}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 33 34  0  0  1  0            999 V2000
   13.5422   -0.2095    0.0000 Cl  0  0
    0.3470    3.9090    0.0000 C   0  0
    1.8104    3.5799    0.0000 C   0  0
    2.2582    2.1474    0.0000 O   0  0
    3.7225    1.8180    0.0000 C   0  0
    4.7389    2.9212    0.0000 O   0  0
    4.1703    0.3856    0.0000 C   0  0  2  0  0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    8.1173    0.8252    0.0000 C   0  0
    9.1376    1.9248    0.0000 C   0  0
   10.6000    1.5910    0.0000 C   0  0
   11.0422    0.1577    0.0000 C   0  0
   10.0219   -0.9419    0.0000 C   0  0
    8.5595   -0.6081    0.0000 C   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0  1  0  0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 S   0  0
   -1.3515    1.0777    0.0000 C   0  0  1  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4048   -2.9100    0.0000 C   0  0
   -2.9016   -3.0201    0.0000 C   0  0
   -3.7444   -1.7793    0.0000 O   0  0
   -3.5552   -4.3702    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.4008   -2.9088    0.0000 O   0  0
   -2.5248    2.0134    0.0000 C   0  0
   -3.9335    1.5249    0.0000 S   0  0
   -4.8253    2.7310    0.0000 C   0  0
   -3.9538    3.9519    0.0000 C   0  0
   -2.5234    3.5003    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 17  1  0
 27 28  2  0
 20 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14307

> <plate>
PLATE 004

> <well>
C8

> <supplier_cmpd_name>
Temocapril HCl

> <ctcr_id>
7165

> <supplier_cmpd_id>
T6698

> <smiles>
Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CS[C@@H](CN(CC(O)=O)C2=O)c3sccc3

> <pd_targets>
{ACE}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Metabolism of Angiotensinogen to Angiotensins"}

> <broad_targets>
{ACE}

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

> <synonyms>
{110221-44-8,110221448,"110221 44 8","Temocapril HCl",CS-622,CS622,"CS 622","Temocapril (hydrochloride)",UNII-8G820I95VP,UNII8G820I95VP,"UNII 8G820I95VP",8G820I95VP,NCGC00181345-01,NCGC0018134501,"NCG
C00181345 01",Acecol,DSSTox_CID_26914,DSSToxCID26914,DSSTox-CID-26914,"DSSTox CID 26914",DSSTox_RID_82012,DSSToxRID82012,DSSTox-RID-82012,"DSSTox RID 82012",DSSTox_GSID_46914,DSSToxGSID46914,DSSTox-GS
ID-46914,"DSSTox GSID 46914","Acecol (TN)",CAS-110221-44-8,CAS110221448,"CAS 110221 44 8","Temocapril hydr",T6698,S2099}

> <pdid>
PD013810

> <targets>
{RAAS}

> <classes>
{}

> <pubchem_cids>
{443873}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 34  0  0  0  0            999 V2000
    3.8056   -3.8679    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
    0.9513   -6.4982    0.0000 Cl  0  0
   -0.0420   -3.3837    0.0000 C   0  0
   -1.1665   -4.3764    0.0000 O   0  0
   -0.3400   -1.9136    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
   -1.3028    3.7529    0.0000 C   0  0
    0.0506    3.1362    0.0000 N   0  0
    1.0508    4.2541    0.0000 N   0  0
    0.2966    5.5508    0.0000 N   0  0
   -1.1696    5.2342    0.0000 N   0  0
    5.2295   -3.4020    0.0000 C   0  0
    6.3477   -4.4031    0.0000 C   0  0
    7.7740   -3.9362    0.0000 C   0  0
    8.8915   -4.9368    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14308

> <plate>
PLATE 004

> <well>
C9

> <supplier_cmpd_name>
Losartan Carboxylic Acid

> <ctcr_id>
12627

> <supplier_cmpd_id>
T3461

> <smiles>
c1(n(c(c(n1)Cl)C(=O)O)Cc1ccc(cc1)c1c(cccc1)c1n[nH]nn1)CCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AGTR1}

> <broad_moa>
{"angiotensin antagonist"}

> <synonyms>
{"Losartan carboxylic acid",124750-92-1,124750921,EXP-3174,EXP3174,Exp3174,"EXP 3174",E-3174,E3174,Carboxylosartan,UNII-GD76OCH73X,UNIIGD76OCH73X,CHEBI:74125,CHEMBL907,GD76OCH73X,L-158641,L158641,ACMC
-20mr6h,ACMC20mr6h,SCHEMBL179,"CARBOXYLIC ACID METABOLITE (E-3174)","CARBOXYLIC ACID METABOLITE (E3174)","Losartan Carboxyli",T3461,"Losartan Carboxylic Acid"}

> <pdid>

> <targets>
{"AT1 receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{108185}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 34 34  0  0  0  0            999 V2000
    3.4983  -20.3490    0.0000 C   0  0
    2.6191  -19.1337    0.0000 C   0  0
    3.2315  -17.7635    0.0000 C   0  0
    2.3519  -16.5475    0.0000 C   0  0
    2.9643  -15.1773    0.0000 C   0  0
    2.0846  -13.9613    0.0000 C   0  0
    2.6971  -12.5911    0.0000 C   0  0
    1.8174  -11.3750    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -2.9539    2.3210    0.0000 O   0  0
   -3.7533   -0.1515    0.0000 O   0  0
   -5.1816    0.3093    0.0000 C   0  0
   -6.2955   -0.6966    0.0000 C   0  0
   -5.9810   -2.1633    0.0000 O   0  0
   -7.7238   -0.2358    0.0000 N   0  0
   -8.0383    1.2309    0.0000 C   0  0
   -8.8377   -1.2416    0.0000 C   0  0
  -10.2660   -0.7808    0.0000 C   0  0
  -10.5805    0.6858    0.0000 O   0  0
  -11.3799   -1.7867    0.0000 O   0  0
  -12.8082   -1.3259    0.0000 C   0  0
  -13.9215   -2.3312    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 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14309

> <plate>
PLATE 004

> <well>
C10

> <supplier_cmpd_name>
Olumacostat Glasaretil

> <ctcr_id>
13676

> <supplier_cmpd_id>
T3510

> <smiles>
CCCCCCCCCCCCCCOc1ccc(o1)C(=O)OCC(=O)N(C)CC(=O)OCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"acetyl-CoA carboxylase inhibitor"}

> <synonyms>
{"Olumacostat glasaretil",1261491-89-7,1261491897,Olumacostat-Glasaretil,OlumacostatGlasaretil,UNII-4W6JDK2PLY,UNII4W6JDK2PLY,4W6JDK2PLY,DRM01B,DRMO1B,DRM-01B,"Olumacostat glasaretil (INN)","Olumacost
at glasaretil (USAN)",CHEMBL3989947,SCHEMBL14856848,AMY39954,BCP25136,EX-A1319,EXA1319,T3510,"Olumacostat Glasaretil"}

> <pdid>
PD058494

> <targets>
{ACC,Acetyl-CoA Carboxylase}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{89497391}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 27 27  0  0  1  0            999 V2000
    1.8177  -11.3743    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 F   0  0
    0.6702   -7.5718    0.0000 F   0  0
    1.8954   -4.8324    0.0000 C   0  0
    3.3874   -4.6783    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  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -5.5026   -3.1369    0.0000 C   0  0
   -6.3873   -4.3492    0.0000 C   0  0
   -7.8796   -4.1902    0.0000 C   0  0
   -8.7643   -5.4026    0.0000 C   0  0
   -8.1566   -6.7740    0.0000 O   0  0
  -10.2559   -5.2436    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  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  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
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14310

> <plate>
PLATE 004

> <well>
C11

> <supplier_cmpd_name>
Lubiprostone

> <ctcr_id>
7146

> <supplier_cmpd_id>
T6307

> <smiles>
CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CLCN2}

> <broad_moa>
{"chloride channel activator"}

> <synonyms>
{PI021,"Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11a)-","Prostan1oic acid, 16,16difluoro11hydroxy9,15dioxo, (11a)","Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11alp
ha)-","Prostan1oic acid, 16,16difluoro11hydroxy9,15dioxo, (11alpha)",SCHEMBL439274,CHEMBL4303143,AMY30092,HY-B0679,HYB0679,s1675,ZINC35644915,CCG-268532,CCG268532,AS-71871,AS71871,BRD-K33814251-001-02
-,BRDK3381425100102,S1675,Lubiprostone}

> <pdid>
PD021597

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9800568}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 35  0  0  0  0            999 V2000
   11.8986   -0.0536    0.0000 C   0  0
   12.5160   -1.4206    0.0000 C   0  0
   14.0087   -1.5689    0.0000 O   0  0
   11.6400   -2.6392    0.0000 N   0  0
   10.1491   -2.4911    0.0000 C   0  0
    9.1495   -3.6095    0.0000 N   0  0
    7.7958   -2.9934    0.0000 C   0  0
    6.4977   -3.7464    0.0000 C   0  0
    6.5007   -5.2464    0.0000 C   0  0
    5.2032   -5.9990    0.0000 C   0  0
    3.9026   -5.2517    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8976   -0.7500    0.0000 O   0  0
    3.8982   -2.2498    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2982    3.7531    0.0000 N   0  0
   -1.2961    5.2531    0.0000 C   0  0
   -2.5986    3.0053    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1971   -2.9990    0.0000 C   0  0
    7.9283   -1.5120    0.0000 C   0  0
    9.3944   -1.1948    0.0000 S   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 18  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 17  1  0
 12 30  2  0
 30  8  1  0
  7 31  2  0
 31 32  1  0
 32  5  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14311

> <plate>
PLATE 004

> <well>
D2

> <supplier_cmpd_name>
HA15

> <ctcr_id>
11803

> <supplier_cmpd_id>
T6855

> <smiles>
CC(=O)Nc1nc(c2cccc(NS(=O)(=O)c3c4cccc(N(C)C)c4ccc3)c2)cs1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HA15,1609402-14-3,1609402143,HA-15,"HA-15 free base","HA15 free base","HA15 pound>>HA 15",SCHEMBL15688799,CHEBI:132781,BCP28914,EX-A1906,EXA1906,NSC782989,s8299,AKOS032945048,ZINC149643172,CCG-269419
,CCG269419,CS-5825,CS5825,NSC-782989,"HA15, >=98 (HPLC)",AK685666,BS-15499,BS15499,HY-100437,HY100437,J3.606.144H,Q272256,T6855}

> <pdid>
PD063646

> <targets>
{GRP78,HSPA5,BiP}

> <classes>
{"Cytoskeletal Signaling",Endocrinology/Hormones,Others,Metabolism}

> <pubchem_cids>
{73890923}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 32 35  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
   -1.2990   -0.7500    0.0000 C   0  0  2  0  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
    2.6016   -2.9971    0.0000 C   0  0
    2.6044   -4.4969    0.0000 C   0  0
    1.3070   -5.2494    0.0000 F   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.6012   -3.0004    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
   -3.8943    0.7516    0.0000 F   0  0
   -6.5018   -3.7420    0.0000 C   0  0
   -7.7992   -2.9877    0.0000 C   0  0
   -9.1017   -3.7334    0.0000 C   0  0
  -10.3985   -2.9795    0.0000 O   0  0
   -9.1067   -5.2334    0.0000 O   0  0
   -1.3034   -3.7525    0.0000 F   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4135    4.4923    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
   -0.3115    2.9665    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  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
  9 11  1  0
  9 12  1  0
  6 13  1  6
 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
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
  5 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  4  1  0
 32 27  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14312

> <plate>
PLATE 004

> <well>
D3

> <supplier_cmpd_name>
AZD9496

> <ctcr_id>
12250

> <supplier_cmpd_id>
T3975

> <smiles>
C[C@@H]1Cc2c([C@H](N1CC(C)(C)F)c1c(cc(cc1F)/C=C/C(=O)O)F)[nH]c1ccccc21

> <pd_targets>
{ESR1,NR3C1,PGR,AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone recepto
r subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen 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,"Transcriptional reg
ulation by RUNX1","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","RUNX1 regulates estrogen receptor mediated transcription","FOXO-media
ted transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intracellular receptors","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{AZD9496,1639042-08-2,1639042082,AZD-9496,UNII-DA9P7LN909,UNIIDA9P7LN909,DA9P7LN909,CHEMBL3623004,"AZD 9496","1639042-08-2 (free base)","1639042082 (free base)","AZD-9496 maleate","AZD9496 maleate",SC
HEMBL16266273,SCHEMBL16266275,AMY16579,EX-A1326,EXA1326,BDBM50125052,MFCD28902195,NSC786959,s8372,ZINC219669733,CCG-269153,CCG269153,DB,T3975}

> <pdid>
PD057092

> <targets>
{ER¦Á,ER¦Á,ER¦Á,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{86287635}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 31  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -6.7088   -6.7241    0.0000 C   0  0
   -5.2453   -7.0520    0.0000 C   0  0
   -7.1567   -5.2927    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  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
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  1  0  0  0
    5.1770    7.5124    0.0000 O   0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  6
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14313

> <plate>
PLATE 004

> <well>
D4

> <supplier_cmpd_name>
Calcifediol

> <ctcr_id>
7390

> <supplier_cmpd_id>
T6430

> <smiles>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)CCC3=C

> <pd_targets>
{RORC,VDR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone recepto
r subfamily 1 group F member 3","Nuclear hormone receptor subfamily 1 group I member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","1I. Vitamin D receptor-like receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX3","SUMO E3 ligases SUMOylate target proteins","RUNX3 Regulates Immune Response and Cell Migration","SUMOylation of intracellular receptors"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin D receptor agonist"}

> <synonyms>
{Calcifediol,Calcidiol,"25-hydroxyvitamin D3","25hydroxyvitamin D3",25-Hydroxycholecalciferol,25Hydroxycholecalciferol,19356-17-3,19356173,Hidroferol,"Calcifediol anhydrous",Didrogyl,"25-Hydroxyvitami
n D","25Hydroxyvitamin D",Calderol,Calcifediolum,Rayaldee,"Ro 8-8892","Ro 88892","5,6-cis-25-Hydroxyvitamin D3","5,6cis25Hydroxyvitamin D3",Cholecalciferol,25-hy,25hy,T6430,S1469}

> <pdid>
PD010203

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{5283731}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 48 53  0  0  0  0            999 V2000
    5.6608    1.8315    0.0000 C   0  0
    4.6588    2.9478    0.0000 N   0  0
    5.1253    4.3743    0.0000 C   0  0
    6.5937    4.6845    0.0000 C   0  0
    7.0620    6.1096    0.0000 C   0  0
    8.5302    6.4167    0.0000 C   0  0
    9.5303    5.2987    0.0000 C   0  0
    9.0621    3.8736    0.0000 C   0  0
    7.5938    3.5665    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 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
    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
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 14  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 24 30  1  0
 18 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
 12 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14314

> <plate>
PLATE 004

> <well>
D5

> <supplier_cmpd_name>
Sufugolix

> <ctcr_id>
13443

> <supplier_cmpd_id>
T3538

> <smiles>
CN(Cc1ccccc1)Cc1c(sc2c1c(=O)n(c(=O)n2Cc1c(cccc1F)F)c1ccccc1)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>
{Sufugolix,TAK-013,TAK013,308831-61-0,308831610,UNII-56S17Z6X9M,UNII56S17Z6X9M,CHEMBL22055,56S17Z6X9M,"TAK 013","Sufugolix (INN:BAN)",Sufugolix(TAK-013),Sufugolix(TAK013),SCHEMBL209021,GTPL1185,DTXSID
40184893,ZINC3842924,BDBM50122654,MFCD09837896,AKOS030629545,CS-6434,CS6434,DB06494,AS-35342,AS35342,HY-100209,HY100209,T3538}

> <pdid>
PD051287

> <targets>
{"human LHRH","monkey LHRH"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{3038517}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -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
   -3.8056   -3.8680    0.0000 S   0  0
   -3.3371   -5.2929    0.0000 C   0  0
   -1.8371   -5.2877    0.0000 C   0  0
   -1.3786   -3.8595    0.0000 N   0  0
   -0.9508   -6.4988    0.0000 C   0  0
   -1.4503   -7.9079    0.0000 C   0  0
   -0.4759   -9.0482    0.0000 C   0  0
    0.9989   -8.7745    0.0000 N   0  0
    1.4993   -7.3604    0.0000 C   0  0
    0.5248   -6.2201    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  2  0
 11 12  1  0
 12  8  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
  6 19  2  0
 19  2  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14315

> <plate>
PLATE 004

> <well>
D6

> <supplier_cmpd_name>
STF-62247

> <ctcr_id>
1441

> <supplier_cmpd_id>
T6683

> <smiles>
Cc1cccc(Nc2scc(n2)c3ccncc3)c1

> <pd_targets>
{MAPT,FTL,KMT2A,MEN1,RAB9A,HTT,MAPK1}

> <pathway_gtopdb>
{"Other cytosolic protein","Unclassified protein","Epigenetic regulator",Enzyme,Reader,Hydrolase,Kinase,Bromodomain,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC
 protein kinase ERK1"}

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

> <pathway_reactome>
{"Neuronal System","Vesicle-mediated transport","Signal Transduction","Gene expression (Transcription)","Immune System","Transmission across Chemical Synapses","Membrane Trafficking","Signaling by Rho
 GTPases","RNA Polymerase II Transcription","Innate Immune System","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Rho GTPase cycle","Generic T
ranscription Pathway","Toll-like Receptor Cascades","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesis","RHOBTB GTPase Cycle","Transcriptional Regulation by ME
CP2","Toll Like Receptor 5 (TLR5) Cascade","Post NMDA receptor activation events","RHOBTB3 ATPase cycle","Regulation of MECP2 expression and activity","MyD88 cascade initiated on plasma membrane","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>
{}

> <broad_moa>
{"autophagy inducer"}

> <synonyms>
{TF6224,STF-62247,STF62247,315702-99-9,315702999,"Autophagy Inducer, STF-62247","Autophagy Inducer, STF62247",4-(pyridin-4-yl)-N-m-tolylthiazol-2-amine,4(pyridin4yl)Nmtolylthiazol2amine,"N-(3-methylph
enyl)-4-pyridin-4-yl-1,3-thiazol-2-amine","N(3methylphenyl)4pyridin4yl1,3thiazol2amine","N-(3-methylphenyl)-4-(pyridin-4-yl)-1,3-thiazol-2-amine","N(3methylphenyl)4(pyridin4yl)1,3thiazol2amine",N-(3-m
ethylphenyl)-4-pyridin-4-yl-2-,N(3methylphenyl)4pyridin4yl2,T6683,S1041}

> <pdid>
PD021244

> <targets>
{"Inducer of autophagy"}

> <classes>
{}

> <pubchem_cids>
{704473}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 32  0  0  1  0            999 V2000
   -0.2823   -5.5001    0.0000 C   0  0
   -0.7300   -4.0685    0.0000 C   0  0  2  0  0  0
   -2.1946   -3.7406    0.0000 C   0  0
   -3.2115   -4.8444    0.0000 C   0  0
   -4.6761   -4.5166    0.0000 C   0  0
   -5.6930   -5.6204    0.0000 C   0  0
   -6.7088   -6.7241    0.0000 C   0  0
   -5.2453   -7.0520    0.0000 C   0  0
   -7.1567   -5.2927    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8872    5.2571    0.0000 C   0  0
    5.1832    6.0124    0.0000 C   0  0  1  0  0  0
    5.1770    7.5124    0.0000 O   0  0
    6.4853    5.2677    0.0000 C   0  0
    6.4914    3.7677    0.0000 C   0  0  2  0  0  0
    7.7935    3.0231    0.0000 O   0  0
    5.1955    3.0124    0.0000 C   0  0
    5.2017    1.5124    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 10  1  0
 18 13  1  0
 18 19  1  6
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 22  1  0
 29 30  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14316

> <plate>
PLATE 004

> <well>
D7

> <supplier_cmpd_name>
Calcitriol

> <ctcr_id>
7781

> <supplier_cmpd_id>
T6316

> <smiles>
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C

> <pd_targets>
{VDR,TGR,MAPK1,RORC,MAPT,GC,FTL,RXRA,VDRA,ABCB11}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Secreted protein","Unclassified protein",Transporter,"Nuclear receptor",Kinase,"Primary active transporter","Nuclear hormone receptor subfamil
y 1","Protein Kinase","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group I","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nuclear hormone
 receptor subfamily 1 group I member 1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Nuclear hormone receptors","Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","1I. Vitamin D receptor-like receptors","CMGC: Containing CDK",MAPK,GSK3,"C
LK families","1F. Retinoic acid-related orphans","ABCB subfamily","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System","Gene expression (Transcription)","Neuronal System",Metabolism,"Vesicle-mediated transport","Post-translational protein modification","Innate Immune System","
RNA Polymerase II Transcription","Transmission across Chemical Synapses","Metabolism of lipids","Membrane Trafficking",SUMOylation,"Toll-like Receptor Cascades","Generic Transcription Pathway","Neurot
ransmitter receptors and postsynaptic signal transmission","Metabolism of steroids","trans-Golgi Network Vesicle Budding","SUMO E3 ligases SUMOylate target proteins","Toll Like Receptor 5 (TLR5) Casca
de","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Vitamin D (calciferol) metabolism","Golgi Associated Vesicle Biogenesis","Bile acid and bile salt meta
bolism","SUMOylation of intracellular receptors","MyD88 cascade initiated on plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Synthesis of 
bile acids and bile salts","MAP kinase activation","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAPK targets/ Nuclear events mediat
ed by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{VDR}

> <broad_moa>
{"vitamin D receptor agonist"}

> <synonyms>
{W219083,SW219083-1,SW2190831,S1466,Calcitriol}

> <pdid>
PD003123

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{6439628}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 18 20  0  0  0  0            999 V2000
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.4991   -8.4771    0.0000 O   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  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  8  1  0
 14 17  1  0
 12 18  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14317

> <plate>
PLATE 004

> <well>
D8

> <supplier_cmpd_name>
WAY 200070

> <ctcr_id>
12261

> <supplier_cmpd_id>
T3958

> <smiles>
c1cc(O)ccc1c1nc2cc(cc(c2o1)Br)O

> <pd_targets>
{ESR2,ESR1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormon
e receptor subfamily 3 group A member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Intracellular signaling by second messengers","RNA Polymerase II Transcription","PIP3 activates AKT signaling","Generic Transcription Pathway"
,"Negative regulation of the PI3K/AKT network","Transcriptional regulation by RUNX1",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX1 regulates estrogen receptor mediated transcription"}

> <broad_targets>
{ERBB2,ERBB3,ERBB4,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{WAY-200070,WAY200070,440122-66-7,440122667,"WAY 200070","7-BROMO-2-(4-HYDROXYPHENYL)-1,3-BENZOXAZOL-5-OL","7BROMO2(4HYDROXYPHENYL)1,3BENZOXAZOL5OL",CHEMBL188528,"4-(7-bromo-5-hydroxy-3H-1,3-benzoxazo
l-2-ylidene)cyclohexa-2,5-dien-1-one","4(7bromo5hydroxy3H1,3benzoxazol2ylidene)cyclohexa2,5dien1one",7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol,7Bromo2(4hydroxyphenyl)benzooxazol5ol,7-bromo-2-(,7br
omo2(,T3958}

> <pdid>
PD021747

> <targets>
{ERR¦Á,ERR¦Â,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{135418373}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 18 20  0  0  1  0            999 V2000
    6.4995   -3.7442    0.0000 O   0  0
    5.1993   -2.9963    0.0000 C   0  0
    3.9014   -3.7484    0.0000 C   0  0
    2.6012   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8967   -0.7484    0.0000 C   0  0
    5.1969   -1.4963    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  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
   -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
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  5  1  6
  8  9  1  0
  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
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14318

> <plate>
PLATE 004

> <well>
D9

> <supplier_cmpd_name>
Equol

> <ctcr_id>
7209

> <supplier_cmpd_id>
T6491

> <smiles>
Oc1ccc(cc1)[C@H]2COc3cc(O)ccc3C2

> <pd_targets>
{AR,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone recepto
r subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group A member 2"}

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

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Generic Transcription Pathway","PIP3 activates AKT signaling"
,"Transcriptional regulation by RUNX2","Negative regulation of the PI3K/AKT network","RUNX2 regulates bone development",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","RUNX2 regulates osteoblast dif
ferentiation"}

> <broad_targets>
{ESR1,ESR2}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{Equol,531-95-3,531953,(S)-3-(4-Hydroxyphenyl)chroman-7-ol,(S)3(4Hydroxyphenyl)chroman7ol,(S)-Equol,(S)Equol,(-)-(S)-Equol,()(S)Equol,(-)-Equol,()Equol,S-Equol,SEquol,"(S)-3,4-Dihydro-3-(4-hydroxyphen
yl)-2H-1-benzopyran-7-ol","(S)3,4Dihydro3(4hydroxyphenyl)2H1benzopyran7ol","4',7-Isoflavandiol","4',7Isoflavandiol","4',7-Dihydroxyisoflavan","4',7Dihydroxyisoflavan",UNII-2T6D2HPX7Q,UNII2T6D2HPX7Q,2H
-1-Benzopyran-7-ol,2H1Benzopyran7ol,3,4-dihydro,4dihydro,S2450}

> <pdid>
PD010715

> <targets>
{"Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{91469}

$$$$
TargetMol_L2400_Endocrinology hormones 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
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    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
   -2.5987    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
   -6.4948    0.7442    0.0000 O   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
    0.0000    3.0000    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  2  0
  3 16  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14320

> <plate>
PLATE 004

> <well>
D11

> <supplier_cmpd_name>
TPI-1

> <ctcr_id>
13509

> <supplier_cmpd_id>
T3962

> <smiles>
c1cc(c(cc1Cl)C1=CC(=O)C=CC1=O)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PI,tpi-1,tpi1,79756-69-7,79756697,"2-(2,5-dichlorophenyl)cyclohexa-2,5-diene-1,4-dione","2(2,5dichlorophenyl)cyclohexa2,5diene1,4dione","2-(2,5-Dichlorophenyl)-1,4-benzoquinone","2(2,5Dichlorophenyl)
1,4benzoquinone","2,5-Cyclohexadiene-1,4-dione, 2-(2,5-dichlorophenyl)-","2,5Cyclohexadiene1,4dione, 2(2,5dichlorophenyl)","2',5'-Dichloro-(1,1'-biphenyl)-2,5-dione","2',5'Dichloro(1,1'biphenyl)2,5dio
ne",2-(2,2(2,5-dichlorophenyl)-2,5dichlorophenyl)2,5-cyclohexa,5cyclohexa,T3962,TPI-1}

> <pdid>
PD057743

> <targets>
{"recombinant SHP-1"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{948589}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 26 28  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 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 N   0  0
   -3.8794   -1.4442    0.0000 C   0  0
   -4.8823   -2.5608    0.0000 C   0  0
   -4.4165   -3.9867    0.0000 O   0  0
   -6.3501   -2.2517    0.0000 O   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6890   -4.0818    0.0000 S   0  0
    0.2235   -5.5086    0.0000 C   0  0
    1.2235   -6.6267    0.0000 C   0  0
    0.7553   -8.0517    0.0000 C   0  0
   -0.7130   -8.3588    0.0000 C   0  0
   -1.1812   -9.7838    0.0000 Cl  0  0
   -1.7130   -7.2408    0.0000 C   0  0
   -1.2448   -5.8157    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
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 15 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
 22 24  1  0
 24 25  2  0
 25 19  1  0
 17 26  1  0
 26  5  1  0
 26  9  2  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14321

> <plate>
PLATE 004

> <well>
E2

> <supplier_cmpd_name>
AZD1981

> <ctcr_id>
252

> <supplier_cmpd_id>
T6399

> <smiles>
CC(=O)Nc1cccc2n(CC(O)=O)c(C)c(Sc3ccc(Cl)cc3)c12

> <pd_targets>
{PTGDR2,AKR1B1}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- Oxidoreductases","Prostanoid receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","GPCR ligand binding","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Metabolism of steroid hormones","Eic
osanoid ligand-binding receptors","Pregnenolone biosynthesis","Prostanoid ligand receptors"}

> <broad_targets>
{PTGDR2}

> <broad_moa>
{"CRTH receptor antagonist"}

> <synonyms>
{AZD1981,802904-66-1,AZD-1981,"AZD 1981",UNII-2AD53WQ2CX,2AD53WQ2CX,CHEMBL1914489,"2-(4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl)acetic acid","2-(4-Acetamido-3-((4-chlorophenyl)thio)-2-
methyl-1H-indol-1-yl)acetic acid",GTPL7680,SCHEMBL1053662,EX-A662,HMS3653A06,BCP20957,BDBM50357102,MFCD26936340,s7263,ZINC73196066,"1H-Indole-1-acetic acid, 4-(acetylamino)-3-((4-chlorophenyl)thio)-2-
methyl-",AKOS027263775,CCG-268510,CS-4189,DB11946,SB16902,NCGC00386290-04,AC-33100,AC-33101,AK222659,AS-75220,HY-15950,DB-099530,FT-0700366,SW219735-1,Z6201,J-690352,Q27074719,"2-(4-acetamido-3-(4-chl
orophenylthio)-2-methyl-1H-indol-1-yl)acetic acid","4-(acetylamino)-3-((4-chlorophenyl)thio)-2-methyl-1h-indole-1-acetic acid",T6399,S7263}

> <pdid>
PD010376

> <targets>
{GPR}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{11292191}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 27 26  0  0  0  0            999 V2000
   13.8406   -5.3559    0.0000 O   0  0
   11.3406   -5.3559    0.0000 O   0  0
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    5.1933   -1.5062    0.0000 O   0  0
    6.4919   -3.7562    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0
    5.5044  -10.7419    0.0000 C   0  0
    5.8070  -12.2110    0.0000 O   0  0
    4.0806  -10.2699    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14322

> <plate>
PLATE 004

> <well>
E3

> <supplier_cmpd_name>
Enalaprilat Dihydrate

> <ctcr_id>
1964

> <supplier_cmpd_id>
T6340

> <smiles>
O.O.CC(NC(CCc1ccccc1)C(=O)O)C(=O)N2CCCC2C(=O)O

> <pd_targets>
{ACE,ACE2}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAE clan","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M2: Angiotensin-converting  (ACE and ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Peptide hormone metabolism","Infectious disease","Metabolism of Angiotensinogen to Angiotensins","SARS-CoV Infections","SARS-CoV-1 Infection","Attachment and Entry"}

> <broad_targets>
{ACE}

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

> <synonyms>
{HMS3651I15,AK671149,LS-14675,LS14675,T6340,S1657,"Enalaprilat Dihydrate"}

> <pdid>
PD003008

> <targets>
{RAAS}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{21585234}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14323

> <plate>
PLATE 004

> <well>
E4

> <supplier_cmpd_name>
ADL5859 HCl

> <ctcr_id>
5739

> <supplier_cmpd_id>
T6175

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 31  0  0  0  0            999 V2000
    5.1065    0.0000    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
    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
    5.1271    4.3729    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    9.0644    3.8692    0.0000 S   0  0
    9.5335    5.2939    0.0000 O   0  0
   10.0641    2.7509    0.0000 O   0  0
   10.5328    4.1755    0.0000 C   0  0
    4.1266    5.4915    0.0000 C   0  0
    2.6581    5.1854    0.0000 F   0  0
    4.5953    6.9164    0.0000 F   0  0
    3.1271    6.6100    0.0000 F   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
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1251   -4.3735    0.0000 O   0  0
    5.6608   -1.8315    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  4  1  0
  3 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14324

> <plate>
PLATE 004

> <well>
E5

> <supplier_cmpd_name>
Fevipiprant

> <ctcr_id>
12742

> <supplier_cmpd_id>
T3965

> <smiles>
Cc1c(c2c(n1Cc1c(cc(cc1)S(=O)(=O)C)C(F)(F)F)nccc2)CC(=O)O

> <pd_targets>
{PTGDR2}

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

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

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

> <broad_targets>
{}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{Fevipiprant,872365-14-5,872365145,NVP-QAW039,NVPQAW039,QAW039,UNII-2PEX5N7DQ4,UNII2PEX5N7DQ4,2PEX5N7DQ4,"Fevipiprant (INN)","Fevipiprant (USAN:INN)","QAW 039","Fevipiprant (JAN/USAN/INN)",GTPL8995,SC
HEMBL1940595,CHEMBL3137332,QAW-039,HMS3743E19,BCP25015,EX-A2495,EXA2495,BDBM50233520,ZI,T3965}

> <pdid>
PD050538

> <targets>
{CRTh2,Prostaglandin Receptor}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{23582412}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 31  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 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
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -2.5953    1.4949    0.0000 Cl  0  0
   -5.2096    5.9863    0.0000 N   0  0
   -5.2172    7.4863    0.0000 C   0  0
   -3.9220    8.2429    0.0000 O   0  0
   -6.5200    8.2297    0.0000 N   0  0
   -7.8153    7.4732    0.0000 C   0  0
   -9.1181    8.2166    0.0000 O   0  0
   -7.8077    5.9732    0.0000 C   0  0
   -6.5049    5.2298    0.0000 N   0  0
   -9.1036    5.2162    0.0000 C   0  0
  -10.3989    4.4597    0.0000 N   0  0
   -0.0128    6.0039    0.0000 Cl  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  4  1  0
  9 10  2  0
  6 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
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 19  1  0
 25 27  1  0
 27 28  3  0
 13 29  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14325

> <plate>
PLATE 004

> <well>
E6

> <supplier_cmpd_name>
MGL3196

> <ctcr_id>
12775

> <supplier_cmpd_id>
T3595

> <smiles>
CC(C)c1cc(n[nH]c1=O)Oc1c(cc(cc1Cl)n1c(=O)[nH]c(=O)c(n1)C#N)Cl

> <pd_targets>
{THRB,THRA,CYP2C9}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1 group A","Cytochrome P450 fa
mily 2C","Nuclear hormone receptor subfamily 1 group A member 2","Nuclear hormone receptor subfamily 1 group A member 1","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Cytochrome P450","1A. Thyroid hormone receptors","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Post-translational protein modification","Biological oxidations",SUMOylation,"Phase I - Functionalization of compounds","SUMO E3 ligases SUMOylate target proteins
","Cytochrome P450 - arranged by substrate type","SUMOylation of intracellular receptors",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MGL-3196,MGL3196,Resmetirom,920509-32-6,920509326,VIA-3196,VIA3196,UNII-RE0V0T1ES0,UNIIRE0V0T1ES0,"MGL 3196",RE0V0T1ES0,CHEMBL3261331,"Resmetirom (USAN)","Resmetirom (USAN/INN)","Resmetirom (MGL-3196
)","Resmetirom (MGL3196)",C17H12Cl2N6O4,SCHEMBL2927241,HMS3746A03,AMY16881,BCP24624,EX-A2477,EXA2477,2544AH,BDBM,T3595}

> <pdid>
PD058367

> <targets>
{THR-¦Â,Thyroid Hormone Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{15981237}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14326

> <plate>
PLATE 004

> <well>
E7

> <supplier_cmpd_name>
Dapoxetine

> <ctcr_id>
4473

> <supplier_cmpd_id>
T0039

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 38 37  0  0  0  0            999 V2000
   15.1253    0.0032    0.0000 O   0  0
   12.6253    0.0032    0.0000 O   0  0
   10.1253    0.0032    0.0000 O   0  0
    7.6253    0.0032    0.0000 Cl  0  0
    5.1250    4.3735    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 C   0  0
    3.1882   -2.6401    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3042    3.7556    0.0000 O   0  0
   -1.3088    5.2564    0.0000 C   0  0
   -0.0126    6.0112    0.0000 C   0  0
   -6.4955    0.7438    0.0000 S   0  0
   -7.7955    1.4922    0.0000 O   0  0
   -6.4976    2.2438    0.0000 O   0  0
   -6.4940   -0.7570    0.0000 N   0  0
   -7.7924   -1.5082    0.0000 C   0  0
   -7.7909   -3.0082    0.0000 C   0  0
   -6.4912   -3.7570    0.0000 N   0  0
   -6.4867   -5.2578    0.0000 C   0  0
   -5.1858   -6.0047    0.0000 C   0  0
   -5.1929   -3.0058    0.0000 C   0  0
   -5.1943   -1.5058    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 12  1  0
 17 18  2  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 31  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14327

> <plate>
PLATE 004

> <well>
E8

> <supplier_cmpd_name>
Vardenafil hydrochloride trihydrate

> <ctcr_id>
6408

> <supplier_cmpd_id>
T4097

> <smiles>
O.O.O.Cl.CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4

> <pd_targets>
{PDE1A,PDE1B,PDE5A,GPCPD1,PLIN1,PDE11A,CFTR,PDE7A,PDE7B,HNF4A,PDE6A,PDE6B,PDE6C,PDE6D,PDE6G,PDE6H,PDE3A,PDE3B,PDE9A,KCNH2,PDE2A,PDE10A,PDE8A,PLIN5,PDE4A,PDE4B,PDE4C,PDE4D,PDE1C,KCND3,CACNA1C}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel",Phosphodiesterase,"Other ion channel","Voltage-gated ion channel","Phosphodiesterase 1","Phosphodiesterase 5","Phosphodiesterase 11","Chloride channel","Ph
osphodiesterase 7","Phosphodiesterase 6","Phosphodiesterase 3","Phosphodiesterase 9","Potassium channels","Phosphodiesterase 2","Phosphodiesterase 10","Phosphodiesterase 8","Phosphodiesterase 4","Volt
age-gated calcium channel","Phosphodiesterase 1A","Phosphodiesterase 5A","Phosphodiesterase 11A","Cystic fibrosis transmembrane conductance regulator","Phosphodiesterase 7A","Phosphodiesterase 1B","Ph
osphodiesterase 6A","Phosphodiesterase 3A","Phosphodiesterase 9A","Voltage-gated potassium channel","Phosphodiesterase 2A","Phosphodiesterase 10A","Phosphodiesterase 8A","Phosphodiesterase 4A"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Cyclic nucleotide turnover/signalling","Other ion channels","Nuclear hormone receptors","Voltage-gated ion channels",Phosphodiesterases,3',"5'-cyclic nucleotide (PDE
s)","Chloride channels","2A. Hepatocyte nuclear factor-4 receptors","Potassium channels","Voltage-gated calcium channels",CFTR,"Voltage-gated potassium channels"}

> <pathway_reactome>
{Hemostasis,Metabolism,Autophagy,"Signal Transduction","Gene expression (Transcription)","Muscle contraction","Developmental Biology","Platelet homeostasis","Metabolism of lipids",Macroautophagy,"Intr
acellular signaling by second messengers","RNA Polymerase II Transcription","Cardiac conduction","Signaling by GPCR","Nervous system development","Nitric oxide stimulates guanylate cyclase","Phospholi
pid metabolism","Triglyceride metabolism","Selective autophagy","DAG and IP3 signaling","Generic Transcription Pathway","Phase 3 - rapid repolarisation","GPCR downstream signalling","Phase 1 - inactiv
ation of fast Na+ channels","Axon guidance","cGMP effects","Glycerophospholipid biosynthesis","Triglyceride catabolism",Aggrephagy,"CaM pathway","Nuclear Receptor transcription pathway","G alpha (s) s
ignalling events","NCAM signaling for neurite out-growth","G alpha (i) signalling events","Hydrolysis of LPC","Calmodulin induced events","NCAM1 interactions","Visual phototransduction","Cam-PDE 1 act
ivation","The phototransduction cascade","Activation of the phototransduction cascade"}

> <broad_targets>
{PDE5A,PDE6G,PDE6H}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{"Vardenafil HCl Trihydrate",T4097,T4480,S2515,"Vardenafil hydrochloride trihydrate","Vardenafil dihydrochloride"}

> <pdid>
PD009681

> <targets>
{PDE}

> <classes>
{Metabolism}

> <pubchem_cids>
{6918463}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 75 78  0  0  1  0            999 V2000
    5.7143   -2.9143    0.0000 C   0  0
    6.0239   -1.4466    0.0000 C   0  0
    7.4503   -0.9797    0.0000 C   0  0  2  0  0  0
    8.5668   -1.9814    0.0000 C   0  0
    7.7601    0.4888    0.0000 C   0  0  1  0  0  0
    9.1859    0.9572    0.0000 C   0  0
   10.3036   -0.0432    0.0000 O   0  0
    9.4941    2.4261    0.0000 N   0  0
   10.9200    2.8945    0.0000 C   0  0  1  0  0  0
   11.2281    4.3633    0.0000 C   0  0
   10.1108    5.3654    0.0000 C   0  0
   10.2779    6.8432    0.0000 C   0  0
    8.9051    7.4477    0.0000 N   0  0
    7.9059    6.3290    0.0000 C   0  0
    8.6611    5.0330    0.0000 N   0  0
   12.0403    1.8958    0.0000 C   0  0
   11.7353    0.4272    0.0000 O   0  0
   13.4632    2.3649    0.0000 N   0  0
   13.9285    3.7909    0.0000 C   0  0
   15.4285    3.7890    0.0000 C   0  0
   15.8902    2.3619    0.0000 C   0  0
   14.6756    1.5036    0.0000 C   0  0  1  0  0  0
   14.6706    0.0028    0.0000 C   0  0
   15.9674   -0.7511    0.0000 O   0  0
   13.3688   -0.7442    0.0000 N   0  0
   13.3639   -2.2450    0.0000 C   0  0  1  0  0  0
   12.0621   -2.9919    0.0000 C   0  0
   12.0571   -4.4927    0.0000 C   0  0
   10.7571   -5.2411    0.0000 C   0  0
   10.7552   -6.7411    0.0000 C   0  0
   12.0533   -7.4927    0.0000 C   0  0
   13.3533   -6.7444    0.0000 C   0  0
   13.3552   -5.2444    0.0000 C   0  0
   14.6598   -3.0020    0.0000 C   0  0
   14.6532   -4.5019    0.0000 O   0  0
   15.9624   -2.2581    0.0000 O   0  0
    6.6408    1.4887    0.0000 N   0  0
    6.9462    2.9581    0.0000 C   0  0
    8.3708    3.4277    0.0000 O   0  0
    5.8269    3.9580    0.0000 C   0  0  2  0  0  0
    6.1324    5.4274    0.0000 C   0  0
    5.0131    6.4273    0.0000 C   0  0
    5.3163    7.8964    0.0000 C   0  0
    4.1957    8.8935    0.0000 C   0  0
    2.7718    8.4216    0.0000 C   0  0
    2.4686    6.9526    0.0000 C   0  0
    3.5892    5.9554    0.0000 C   0  0
    1.6512    9.4187    0.0000 O   0  0
    4.4025    3.4853    0.0000 N   0  0
    4.0987    2.0155    0.0000 C   0  0
    5.2193    1.0185    0.0000 O   0  0
    2.6742    1.5429    0.0000 C   0  0  2  0  0  0
    1.5509    2.5382    0.0000 C   0  0
    0.1278    2.0642    0.0000 C   0  0
    1.8515    4.0077    0.0000 C   0  0
    2.3704    0.0731    0.0000 N   0  0
    0.9460   -0.3996    0.0000 C   0  0
   -0.1747    0.5975    0.0000 O   0  0
    0.6422   -1.8693    0.0000 C   0  0  2  0  0  0
    1.7614   -2.8693    0.0000 C   0  0
    1.4560   -4.3387    0.0000 C   0  0
    2.5752   -5.3386    0.0000 C   0  0
    2.2698   -6.8080    0.0000 N   0  0
    3.3890   -7.8079    0.0000 C   0  0
    3.0837   -9.2766    0.0000 N   0  0
    4.8136   -7.3385    0.0000 N   0  0
   -0.7823   -2.3420    0.0000 N   0  0
   -1.0861   -3.8118    0.0000 C   0  0
    0.0346   -4.8089    0.0000 O   0  0
   -2.5105   -4.2845    0.0000 C   0  0  2  0  0  0
   -2.8143   -5.7542    0.0000 C   0  0
   -4.2387   -6.2269    0.0000 C   0  0
   -4.5424   -7.6959    0.0000 O   0  0
   -5.3594   -5.2298    0.0000 O   0  0
   -3.6311   -3.2874    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  9 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 18  1  0
 22 23  1  1
 23 24  2  0
 23 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 26 34  1  0
 34 35  2  0
 34 36  1  0
  5 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  1
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 45 48  1  0
 40 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 52 56  1  1
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  6
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  3
 64 65  1  0
 64 66  1  0
 59 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 70 75  1  6
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14328

> <plate>
PLATE 004

> <well>
E9

> <supplier_cmpd_name>
Angiotensin II human

> <ctcr_id>
11273

> <supplier_cmpd_id>
T7040

> <smiles>
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ANGIOTENSIN II",4474-91-3,4474913,"Angiotensin II human",Hypertensin,"Human angiotensin II","Angiotensin II (human)",Giapreza,"Angiotensin II (mouse)","Ang II","5-Isoleucine-angiotensin II","5Isoleu
cineangiotensin II","5-L-Isoleucineangiotensin II","5LIsoleucineangiotensin II",Asp-Arg-Val-Tyr-Il,AspArgValTyrIl,T7040}

> <pdid>
PD118753

> <targets>
{AT receptor,Angiotensin Receptor,Apoptosis}

> <classes>
{Endocrinology/Hormones,Apoptosis,GPCR/G Protein}

> <pubchem_cids>
{172198}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 34  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
   -0.3114   -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
   -3.9040   -1.5957    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -6.2774   -2.6524    0.0000 F   0  0
    0.6890   -4.0818    0.0000 C   0  0
    0.2235   -5.5086    0.0000 C   0  0
    1.2251   -6.6252    0.0000 O   0  0
   -1.2443   -5.8182    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -2.6160    7.4949    0.0000 C   0  0
   -1.3196    8.2494    0.0000 C   0  0
   -0.0180    7.5039    0.0000 C   0  0
   -0.0128    6.0039    0.0000 C   0  0
   -1.3092    5.2494    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  1  1  0
  6  7  1  0
  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
 11 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
 30 21  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14329

> <plate>
PLATE 004

> <well>
E10

> <supplier_cmpd_name>
Setipiprant

> <ctcr_id>
12741

> <supplier_cmpd_id>
T3520

> <smiles>
C1CN(CC2=C1N(C3=C2C=C(C=C3)F)CC(=O)O)C(=O)C4=CC=CC5=CC=CC=C54

> <pd_targets>
{PTGDR2,PTGER2,PTGDR}

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

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid 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","E
icosanoid ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Prostanoid ligand receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{PTGDR2}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{Setipiprant,866460-33-5,866460335,ACT-129968,ACT129968,KYTH-105,KYTH105,UNII-BHF20LA2GM,UNIIBHF20LA2GM,BHF20LA2GM,"Setipiprant (USAN:INN)","ACT 129968","Setipiprant(ACT-129968, KYTH-105)","Setipipran
t(ACT129968, KYTH105)","Setipiprant (USAN/INN)",Setipiprant(ACT129968),SCHEMBL3089969,CHEMBL2386081,GTPL10180,D,T3520}

> <pdid>
PD052484

> <targets>
{CRTh2}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{49843471}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 33 37  0  0  0  0            999 V2000
    2.5447   -7.0216    0.0000 F   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 F   0  0
    1.0449   -7.0186    0.0000 F   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 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 N   0  0
    2.5764    7.5048    0.0000 C   0  0
    1.2730    8.2489    0.0000 C   0  0
    1.2625    9.7489    0.0000 C   0  0
   -0.0417   10.4898    0.0000 C   0  0
   -1.3355    9.7309    0.0000 C   0  0
   -2.7644   10.1845    0.0000 N   0  0
   -3.6377    8.9649    0.0000 C   0  0
   -2.7476    7.7575    0.0000 C   0  0
   -1.3251    8.2309    0.0000 C   0  0
   -0.0209    7.4899    0.0000 C   0  0
   -5.1359    8.9545    0.0000 C   0  0
   -6.6358    8.9442    0.0000 N   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 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
    0.3114   -2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  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  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 23 24  2  0
 24 16  1  0
 21 25  1  0
 25 26  3  0
 14 27  1  0
 27 28  1  0
 28 11  1  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  8  1  0
 32 33  1  0
 33  6  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14330

> <plate>
PLATE 004

> <well>
E11

> <supplier_cmpd_name>
MI-136

> <ctcr_id>
8213

> <supplier_cmpd_id>
T6889

> <smiles>
FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccc5[nH]c(cc5c4)C#N)CC3)ncnc2s1

> <pd_targets>
{MEN1,KMT2A}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SMAD2/SMAD3:SMAD4 heterotrimer regula
tes transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I13,MI-136,MI136,1628316-74-4,1628316744,CHEMBL3780497,SCHEMBL16030456,BCP20862,EX-A2339,EXA2339,BDBM50156121,s7815,AKOS027423555,"MI 136; MI136",ZINC220641923,CCG-269451,CCG269451,CS-5526,CS5526,AK4
75093,BS-16079,BS16079,HY-19319,HY19319,Q27454240,3XY,T6889,S7815}

> <pdid>
PD071600

> <targets>
{"Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{86297077}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 29 31  0  0  1  0            999 V2000
   -0.0034   -2.9994    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0  2  0  0  0
    1.2906   -5.2520    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  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
    0.0000    3.0000    0.0000 Cl  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
    0.0000   -1.5000    0.0000 C   0  0
    2.5923   -4.5039    0.0000 H   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0281   -5.2381    0.0000 N   0  0
    5.4946   -5.5530    0.0000 N   0  0
    6.2473   -4.2555    0.0000 C   0  0
    7.7402   -4.1017    0.0000 C   0  0
    8.7044   -5.2442    0.0000 C   0  0
   10.1807   -4.9786    0.0000 C   0  0
   10.6889   -3.5673    0.0000 C   0  0
   12.1660   -3.3016    0.0000 C   0  0
   13.6423   -3.0360    0.0000 N   0  0
    9.7208   -2.4216    0.0000 C   0  0
    8.2444   -2.6871    0.0000 C   0  0
    5.2459   -3.1387    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  2  3
 15  6  1  0
  4 16  1  6
  4 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  3  0
 24 27  1  0
 27 28  2  3
 28 21  1  0
 20 29  1  0
 29 17  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14331

> <plate>
PLATE 004

> <well>
F2

> <supplier_cmpd_name>
Testolone

> <ctcr_id>
12602

> <supplier_cmpd_id>
T4358

> <smiles>
C[C@H](O)[C@](NC1=C(C)C(Cl)=C(C#N)C=C1)([H])C2=NN=C(C3=CC=C(C#N)C=C3)O2

> <pd_targets>
{PGR,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 3","Nuclear hormon
e receptor subfamily 3 group C member 4"}

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

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

> <broad_targets>
{}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{RAD140,1182367-47-0,1182367470,RAD-140,Testolone,UNII-4O87Q44KNC,UNII4O87Q44KNC,4O87Q44KNC,CHEMBL1672635,Vosilasarm,SCHEMBL1363683,EX-A725,EXA725,"RAD140,",BCP16214,BDBM50336997,MFCD20527233,s5275,ZI
NC66097792,CCG-268578,CCG268578,CS-4670,CS4670,DB13939,SB17030,NCGC00485476-01,NCGC0048547601,AC-30220,AC30220,HY-14383,HY14383,T4358}

> <pdid>
PD017467

> <targets>
{Androgen Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{44200882}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 23 25  0  0  0  0            999 V2000
    5.8528    1.3033    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    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
    5.1250    4.3735    0.0000 F   0  0
    5.6608    1.8315    0.0000 F   0  0
    6.1266    3.2572    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 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    1.2990   -3.7500    0.0000 Cl  0  0
    3.1882   -2.6401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  5  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  1  0
 17 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14332

> <plate>
PLATE 004

> <well>
F3

> <supplier_cmpd_name>
LGD-3303

> <ctcr_id>
12620

> <supplier_cmpd_id>
T4357

> <smiles>
CCC1=C(C2=C(N1CC(F)(F)F)C=CC3=C2C(=CC(=O)N3)Cl)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GD330,LGD-3303,LGD3303,917891-35-1,917891351,UNII-7N4E1X2RJM,UNII7N4E1X2RJM,7N4E1X2RJM,"LGD 3303",1196133-39-7,1196133397,SCHEMBL4130914,BCP20806,EX-A1672,EXA1672,LGD-3033,LGD3033,DB13937,HY-103576,H
Y103576,CS-0028120,CS0028120,Q6458311,T4357}

> <pdid>

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{25195253}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 28 30  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
   -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
    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
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 O   0  0
   -3.9086   -5.2314    0.0000 C   0  0
   -5.2123   -5.9751    0.0000 C   0  0
   -6.5086   -5.2188    0.0000 N   0  0
   -7.8115   -5.9621    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  3 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 11  1  0
 10 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  3
 28 18  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14333

> <plate>
PLATE 004

> <well>
F4

> <supplier_cmpd_name>
(E/Z)-Endoxifen

> <ctcr_id>
11279

> <supplier_cmpd_id>
T4281

> <smiles>
CC/C(C1=CC=CC=C1)=C(C2=CC=C(O)C=C2)/C3=CC=C(OCCNC)C=C3

> <pd_targets>
{CYP19A1}

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

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

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

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{E/Z)ENDOXIFE,Endoxifen,112093-28-4,112093284,Z-Endoxifen,ZEndoxifen,4-Hydroxy-N-desmethyltamoxifen,4HydroxyNdesmethyltamoxifen,(Z)-Endoxifen,(Z)Endoxifen,N-Desmethyl-4-hydroxytamoxifen,NDesmethyl4hyd
roxytamoxifen,110025-28-0,110025280,"Endoxifen free base",UNII-46AF8680RC,UNII46AF8680RC,4OHNDtam,"Endoxifen Z-Isomer","Endoxifen ZIsomer",(E/Z)-Endoxifen,(E/Z)Endoxifen,4-Hydroxy-N-desmethyl-tamoxife
n,C,T4281,T2280,"Endoxifen Z-isomer"}

> <pdid>
PD016536

> <targets>
{ER}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{10090750}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 27 29  0  0  0  0            999 V2000
   10.3908   -7.5001    0.0000 O   0  0
   10.3929   -6.0001    0.0000 C   0  0
   11.6932   -5.2523    0.0000 O   0  0
    9.0947   -5.2471    0.0000 C   0  0
    9.0967   -3.7463    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 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -3.3030   -3.1008    0.0000 C   0  0
   -1.0340   -4.4111    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    6.4994    0.7568    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    9.0975   -0.7432    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  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
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 12  1  0
 23 17  2  0
  9 24  1  0
 24 25  1  0
 24 26  2  0
 26  6  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14334

> <plate>
PLATE 004

> <well>
F5

> <supplier_cmpd_name>
GPR120 receptor agonist

> <ctcr_id>
12730

> <supplier_cmpd_id>
T4312

> <smiles>
O=C(O)CCc3ccc(OCc1cc(Cl)cc2CC(C)(C)Oc12)c(C)c3C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GPR120 Agonist 2",1234844-11-1,1234844111,MDK-4111,MDK4111,VC-4111,VC4111,SCHEMBL2439273,BCP32553,HY-111353,HY111353,CS-0039487,CS0039487,"MDK-4111; MDK 4111; MDK4111;GPR120 receptor agonist","MDK41
11; MDK 4111; MDK4111;GPR120 receptor agonist",T4312,"GPR120 receptor agonist"}

> <pdid>
PD086859

> <targets>
{GPR120}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{46700745}

$$$$
TargetMol_L2400_Endocrinology hormones library
  SciTegic11012413002D

 30 33  0  0  0  0            999 V2000
    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 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 N   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
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
   -3.4388   -7.6426    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
    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  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  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  3
 13 14  1  0
 14  9  1  0
 14 15  2  3
 15  7  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
 19 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 10 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14335

> <plate>
PLATE 004

> <well>
F6

> <supplier_cmpd_name>
PHTPP

> <ctcr_id>
12279

> <supplier_cmpd_id>
T4388

> <smiles>
C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2C4=CC=C(C=C4)O)C(F)(F)F)C(F)(F)F

> <pd_targets>
{ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormon
e receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Generic Transcription Pathway","PIP3 activates AKT signaling"
,"Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling"}

> <broad_targets>
{ESR2}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{PHTPP,805239-56-9,805239569,"4-(2-PHENYL-5,7-BIS(TRIFLUOROMETHYL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)PHENOL","4(2PHENYL5,7BIS(TRIFLUOROMETHYL)PYRAZOLO(1,5A)PYRIMIDIN3YL)PHENOL","4-(2-phenyl-5,7-bis(trifluo
romethyl)pyrazolo(1,5-a)pyrimidin-3-yl)phenol","4(2phenyl5,7bis(trifluoromethyl)pyrazolo(1,5a)pyrimidin3yl)phenol",CHEMBL191066,GTPL3461,SCHEMBL15556029,BDBM19452,C20H11F6N3O,CHEBI:93344,Pyrazolo,T438
8}

> <pdid>
PD018081

> <targets>
{ER¦Â}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{11201035}

$$$$
TargetMol_L2400_Endocrinology hormones 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_L2400_Endocrinology hormones library

> <id>
14336

> <plate>
PLATE 004

> <well>
F7

> <supplier_cmpd_name>
N-Desmethylclozapine

> <ctcr_id>
12057

> <supplier_cmpd_id>
T5158

> <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_L2400_Endocrinology hormones library
  SciTegic11012413002D

 31 34  0  0  1  0            999 V2000
    1.4024   -1.7446    0.0000 H   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    2.7140   -1.2135    0.0000 C   0  0
    3.5957    0.0000    0.0000 C   0  0
    4.5957    0.0000    0.0000 C   0  0
    2.7140    1.2135    0.0000 C   0  0  2  0  0  0
    1.6999    2.3018    0.0000 O   0  0
    2.1157    3.7439    0.0000 C   0  0
    3.5718    4.1042    0.0000 C   0  0
    1.0760    4.8251    0.0000 O   0  0
    4.1738    1.5017    0.0000 C   0  0
    4.8435    0.7591    0.0000 C   0  0
    4.6366    2.9285    0.0000 O   0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    1.4024    1.7447    0.0000 C   0  0
    0.0000    1.5000    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
   -2.1651   -0.2500    0.0000 H   0  0
   -2.5981   -1.5000    0.0000 C   0  0  1  0  0  0
   -2.5981   -0.5000    0.0000 H   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
   -6.4952   -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
   -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
    0.8660   -2.0000    0.0000 H   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  6
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  0
 14  2  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 20  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30  2  1  0
 30 18  1  0
 30 31  1  1
M  END
> <name>
TargetMol_L2400_Endocrinology hormones library

> <id>
14337

> <plate>
PLATE 004

> <well>
F8

> <supplier_cmpd_name>
Nestoron

> <ctcr_id>
12284

> <supplier_cmpd_id>
T5174

> <smiles>
[H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <pd_targets>
{PGR,AR,NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormon
e receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1"}

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

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

> <broad_targets>
{PGR}

> <broad_moa>
{"progesterone receptor agonist"}

> <synonyms>
{Nestoron,Nestorone,Elcometrine,"Segesterone acetate",7759-35-5,7759355,ST-1435,ST1435,UNII-9AMX4Q13CC,UNII9AMX4Q13CC,"Segesterone acetate (USAN)",9AMX4Q13CC,"16-Methylene-17-alpha-acetoxy-19-nor-4-pr
egnene-3,20-dione","16Methylene17alphaacetoxy19nor4pregnene3,20dione",17-Hydroxy-16-methylene-19-norpregn-4-ene-3,17Hydroxy16methylene19norpregn4ene3,"20-dione acet","20dione acet",T5174}

> <pdid>
PD040282

> <targets>
{PR}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{108059}

$$$$
