"Compound ID" "Compound name" "Original SMILES" "Prepared SMILES" "Target ID" "Protein name" "Protein family" "Gene symbol" "Gene ID" Organism Score Rank 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q13304 "Uracil nucleotide/cysteinyl leukotriene receptor (UDP/CysLT receptor) (G-protein coupled receptor 17) (P2Y-like receptor) (R12)" "G-protein coupled receptor 1 family" GPR17 2840; "Homo sapiens (Human)" 3.34031 1 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P48039 "Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)" "G-protein coupled receptor 1 family" MTNR1A 4543; "Homo sapiens (Human)" 3.32168 2 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q13255 "Metabotropic glutamate receptor 1 (mGluR1)" "G-protein coupled receptor 3 family" GRM1 2911; "Homo sapiens (Human)" 3.14684 3 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P35368 "Alpha-1B adrenergic receptor (Alpha-1B adrenoreceptor) (Alpha-1B adrenoceptor)" "G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA1B sub-subfamily" ADRA1B 147; "Homo sapiens (Human)" 2.49991 4 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P30556 "Type-1 angiotensin II receptor (AT1AR) (AT1BR) (Angiotensin II type-1 receptor) (AT1)" "G-protein coupled receptor 1 family" AGTR1 185; "Homo sapiens (Human)" 2.44808 5 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q9Y5N1 "Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)" "G-protein coupled receptor 1 family" HRH3 11255; "Homo sapiens (Human)" 2.39912 6 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q15391 "P2Y purinoceptor 14 (P2Y14) (G-protein coupled receptor 105) (UDP-glucose receptor)" "G-protein coupled receptor 1 family" P2RY14 9934; "Homo sapiens (Human)" 2.33563 7 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q16831 "Uridine phosphorylase 1 (UPase 1) (UrdPase 1) (EC 2.4.2.3)" "PNP/UDP phosphorylase family" UPP1 7378; "Homo sapiens (Human)" 2.30516 8 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P15121 "Aldo-keto reductase family 1 member B1 (EC 1.1.1.300) (EC 1.1.1.372) (EC 1.1.1.54) (Aldehyde reductase) (Aldose reductase) (AR) (EC 1.1.1.21)" "Aldo/keto reductase family" AKR1B1 231; "Homo sapiens (Human)" 2.16216 9 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P35348 "Alpha-1A adrenergic receptor (Alpha-1A adrenoreceptor) (Alpha-1A adrenoceptor) (Alpha-1C adrenergic receptor) (Alpha-adrenergic receptor 1c)" "G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRA1A sub-subfamily" ADRA1A 148; "Homo sapiens (Human)" 1.89944 10 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P52732 "Kinesin-like protein KIF11 (Kinesin-like protein 1) (Kinesin-like spindle protein HKSP) (Kinesin-related motor protein Eg5) (Thyroid receptor-interacting protein 5) (TR-interacting protein 5) (TRIP-5)" "TRAFAC class myosin-kinesin ATPase superfamily, Kinesin family, BimC subfamily" KIF11 3832; "Homo sapiens (Human)" 1.89653 11 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P35367 "Histamine H1 receptor (H1R) (HH1R)" "G-protein coupled receptor 1 family" HRH1 3269; "Homo sapiens (Human)" 1.87897 12 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P15538 "Cytochrome P450 11B1, mitochondrial (CYPXIB1) (Cytochrome P-450c11) (Cytochrome P450C11) (Steroid 11-beta-hydroxylase) (EC 1.14.15.4)" "Cytochrome P450 family" CYP11B1 1584; "Homo sapiens (Human)" 1.87177 13 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P41594 "Metabotropic glutamate receptor 5 (mGluR5)" "G-protein coupled receptor 3 family" GRM5 2915; "Homo sapiens (Human)" 1.84084 14 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P19099 "Cytochrome P450 11B2, mitochondrial (Aldosterone synthase) (ALDOS) (EC 1.14.15.4) (EC 1.14.15.5) (Aldosterone-synthesizing enzyme) (CYPXIB2) (Cytochrome P-450Aldo) (Cytochrome P-450C18) (Steroid 18-hydroxylase)" "Cytochrome P450 family" CYP11B2 1585; "Homo sapiens (Human)" 1.79842 15 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q99705 "Melanin-concentrating hormone receptor 1 (MCH receptor 1) (MCH-R1) (MCHR-1) (G-protein coupled receptor 24) (MCH-1R) (MCH1R) (MCHR) (SLC-1) (Somatostatin receptor-like protein)" "G-protein coupled receptor 1 family" MCHR1 2847; "Homo sapiens (Human)" 1.7803 16 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P0DMS8 "Adenosine receptor A3" "G-protein coupled receptor 1 family" ADORA3 140; "Homo sapiens (Human)" 1.76785 17 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P30542 "Adenosine receptor A1" "G-protein coupled receptor 1 family" ADORA1 134; "Homo sapiens (Human)" 1.73792 18 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P34972 "Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)" "G-protein coupled receptor 1 family" CNR2 1269; "Homo sapiens (Human)" 1.71915 19 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P49286 "Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)" "G-protein coupled receptor 1 family" MTNR1B 4544; "Homo sapiens (Human)" 1.66527 20 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P46098 "5-hydroxytryptamine receptor 3A (5-HT3-A) (5-HT3A) (5-hydroxytryptamine receptor 3) (5-HT-3) (5-HT3R) (Serotonin receptor 3A) (Serotonin-gated ion channel receptor)" "Ligand-gated ion channel (TC 1.A.9) family, 5-hydroxytryptamine receptor (TC 1.A.9.2) subfamily, HTR3A sub-subfamily" HTR3A 3359; "Homo sapiens (Human)" 1.6599 21 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P05067 "Amyloid-beta precursor protein (APP) (ABPP) (APPI) (Alzheimer disease amyloid protein) (Amyloid precursor protein) (Amyloid-beta A4 protein) (Cerebral vascular amyloid peptide) (CVAP) (PreA4) (Protease nexin-II) (PN-II) [Cleaved into: N-APP; Soluble APP-alpha (S-APP-alpha); Soluble APP-beta (S-APP-beta); C99 (Beta-secretase C-terminal fragment) (Beta-CTF); Amyloid-beta protein 42 (Abeta42) (Beta-APP42); Amyloid-beta protein 40 (Abeta40) (Beta-APP40); C83 (Alpha-secretase C-terminal fragment) (Alpha-CTF); P3(42); P3(40); C80; Gamma-secretase C-terminal fragment 59 (Amyloid intracellular domain 59) (AICD-59) (AID(59)) (Gamma-CTF(59)); Gamma-secretase C-terminal fragment 57 (Amyloid intracellular domain 57) (AICD-57) (AID(57)) (Gamma-CTF(57)); Gamma-secretase C-terminal fragment 50 (Amyloid intracellular domain 50) (AICD-50) (AID(50)) (Gamma-CTF(50)); C31]" "APP family" APP 351; "Homo sapiens (Human)" 1.55694 22 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q13639 "5-hydroxytryptamine receptor 4 (5-HT-4) (5-HT4) (Serotonin receptor 4)" "G-protein coupled receptor 1 family" HTR4 3360; "Homo sapiens (Human)" 1.55439 23 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q92731 "Estrogen receptor beta (ER-beta) (Nuclear receptor subfamily 3 group A member 2)" "Nuclear hormone receptor family, NR3 subfamily" ESR2 2100; "Homo sapiens (Human)" 1.5387 24 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P29275 "Adenosine receptor A2b" "G-protein coupled receptor 1 family" ADORA2B 136; "Homo sapiens (Human)" 1.52499 25 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P23141 "Liver carboxylesterase 1 (Acyl-coenzyme A:cholesterol acyltransferase) (ACAT) (Brain carboxylesterase hBr1) (Carboxylesterase 1) (CE-1) (hCE-1) (EC 3.1.1.1) (Cocaine carboxylesterase) (Egasyn) (HMSE) (Methylumbelliferyl-acetate deacetylase 1) (EC 3.1.1.56) (Monocyte/macrophage serine esterase) (Retinyl ester hydrolase) (REH) (Serine esterase 1) (Triacylglycerol hydrolase) (TGH)" "Type-B carboxylesterase/lipase family" CES1 1066; "Homo sapiens (Human)" 1.438 26 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P00533 "Epidermal growth factor receptor (EC 2.7.10.1) (Proto-oncogene c-ErbB-1) (Receptor tyrosine-protein kinase erbB-1)" "Protein kinase superfamily, Tyr protein kinase family, EGF receptor subfamily" EGFR 1956; "Homo sapiens (Human)" 1.41869 27 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC O60678 "Protein arginine N-methyltransferase 3 (EC 2.1.1.-) (Heterogeneous nuclear ribonucleoprotein methyltransferase-like protein 3)" "Class I-like SAM-binding methyltransferase superfamily, Protein arginine N-methyltransferase family" PRMT3 10196; "Homo sapiens (Human)" 1.37423 28 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q9H244 "P2Y purinoceptor 12 (P2Y12) (ADP-glucose receptor) (ADPG-R) (P2T(AC)) (P2Y(AC)) (P2Y(cyc)) (P2Y12 platelet ADP receptor) (P2Y(ADP)) (SP1999)" "G-protein coupled receptor 1 family" P2RY12 64805; "Homo sapiens (Human)" 1.37332 29 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q8TDS4 "Hydroxycarboxylic acid receptor 2 (G-protein coupled receptor 109A) (G-protein coupled receptor HM74A) (Niacin receptor 1) (Nicotinic acid receptor)" "G-protein coupled receptor 1 family" HCAR2 338442; "Homo sapiens (Human)" 1.29112 30 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q8NER1 "Transient receptor potential cation channel subfamily V member 1 (TrpV1) (Capsaicin receptor) (Osm-9-like TRP channel 1) (OTRPC1) (Vanilloid receptor 1)" "Transient receptor (TC 1.A.4) family, TrpV subfamily, TRPV1 sub-subfamily" TRPV1 7442; "Homo sapiens (Human)" 1.27772 31 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P28223 "5-hydroxytryptamine receptor 2A (5-HT-2) (5-HT-2A) (Serotonin receptor 2A)" "G-protein coupled receptor 1 family" HTR2A 3356; "Homo sapiens (Human)" 1.26106 32 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P09874 "Poly [ADP-ribose] polymerase 1 (PARP-1) (EC 2.4.2.30) (ADP-ribosyltransferase diphtheria toxin-like 1) (ARTD1) (DNA ADP-ribosyltransferase PARP1) (EC 2.4.2.-) (NAD(+) ADP-ribosyltransferase 1) (ADPRT 1) (Poly[ADP-ribose] synthase 1) (Protein poly-ADP-ribosyltransferase PARP1) (EC 2.4.2.-)" PARP1 142; "Homo sapiens (Human)" 1.23645 33 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P28335 "5-hydroxytryptamine receptor 2C (5-HT-2C) (5-HT2C) (5-HTR2C) (5-hydroxytryptamine receptor 1C) (5-HT-1C) (5-HT1C) (Serotonin receptor 2C)" "G-protein coupled receptor 1 family" HTR2C 3358; "Homo sapiens (Human)" 1.21833 34 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC O60218 "Aldo-keto reductase family 1 member B10 (EC 1.1.1.300) (EC 1.1.1.54) (ARL-1) (Aldose reductase-like) (Aldose reductase-related protein) (ARP) (hARP) (Small intestine reductase) (SI reductase)" "Aldo/keto reductase family" AKR1B10 57016; "Homo sapiens (Human)" 1.20349 35 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P50406 "5-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)" "G-protein coupled receptor 1 family" HTR6 3362; "Homo sapiens (Human)" 1.1995 36 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P09619 "Platelet-derived growth factor receptor beta (PDGF-R-beta) (PDGFR-beta) (EC 2.7.10.1) (Beta platelet-derived growth factor receptor) (Beta-type platelet-derived growth factor receptor) (CD140 antigen-like family member B) (Platelet-derived growth factor receptor 1) (PDGFR-1) (CD antigen CD140b)" "Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamily" PDGFRB 5159; "Homo sapiens (Human)" 1.16138 37 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P42338 "Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PI3-kinase subunit beta) (PI3K-beta) (PI3Kbeta) (PtdIns-3-kinase subunit beta) (EC 2.7.1.153) (Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit beta) (PtdIns-3-kinase subunit p110-beta) (p110beta)" "PI3/PI4-kinase family" PIK3CB 5291; "Homo sapiens (Human)" 1.13611 38 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC O60658 "High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (EC 3.1.4.53)" "Cyclic nucleotide phosphodiesterase family, PDE8 subfamily" PDE8A 5151; "Homo sapiens (Human)" 1.13248 39 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q03426 "Mevalonate kinase (MK) (EC 2.7.1.36)" "GHMP kinase family, Mevalonate kinase subfamily" MVK 4598; "Homo sapiens (Human)" 1.12398 40 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P25105 "Platelet-activating factor receptor (PAF-R) (PAFr)" "G-protein coupled receptor 1 family" PTAFR 5724; "Homo sapiens (Human)" 1.07061 41 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P83916 "Chromobox protein homolog 1 (HP1Hsbeta) (Heterochromatin protein 1 homolog beta) (HP1 beta) (Heterochromatin protein p25) (M31) (Modifier 1 protein) (p25beta)" CBX1 10951; "Homo sapiens (Human)" 1.05666 42 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P41180 "Extracellular calcium-sensing receptor (CaR) (CaSR) (hCasR) (Parathyroid cell calcium-sensing receptor 1) (PCaR1)" "G-protein coupled receptor 3 family" CASR 846; "Homo sapiens (Human)" 1.04897 43 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC O00519 "Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide hydrolase 1)" "Amidase family" FAAH 2166; "Homo sapiens (Human)" 1.02913 44 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC O00329 "Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (PI3-kinase subunit delta) (PI3K-delta) (PI3Kdelta) (PtdIns-3-kinase subunit delta) (EC 2.7.1.153) (Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit delta) (PtdIns-3-kinase subunit p110-delta) (p110delta)" "PI3/PI4-kinase family" PIK3CD 5293; "Homo sapiens (Human)" 1.02735 45 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P50052 "Type-2 angiotensin II receptor (Angiotensin II type-2 receptor) (AT2)" "G-protein coupled receptor 1 family" AGTR2 186; "Homo sapiens (Human)" 0.999015 46 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P03372 "Estrogen receptor (ER) (ER-alpha) (Estradiol receptor) (Nuclear receptor subfamily 3 group A member 1)" "Nuclear hormone receptor family, NR3 subfamily" ESR1 2099; "Homo sapiens (Human)" 0.998878 47 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC P21554 "Cannabinoid receptor 1 (CB-R) (CB1) (CANN6)" "G-protein coupled receptor 1 family" CNR1 1268; "Homo sapiens (Human)" 0.983089 48 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q9NUW8 "Tyrosyl-DNA phosphodiesterase 1 (Tyr-DNA phosphodiesterase 1) (EC 3.1.4.-)" "Tyrosyl-DNA phosphodiesterase family" TDP1 55775; "Homo sapiens (Human)" 0.981001 49 1 Untitled COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 COP(=S)(SCn1nnc2c(c1=O)cccc2)OC Q01959 "Sodium-dependent dopamine transporter (DA transporter) (DAT) (Solute carrier family 6 member 3)" "Sodium:neurotransmitter symporter (SNF) (TC 2.A.22) family, SLC6A3 subfamily" SLC6A3 6531; "Homo sapiens (Human)" 0.980775 50