"Compound ID" "Compound name" "Original SMILES" "Prepared SMILES" "Target ID" "Protein name" "Protein family" "Gene symbol" "Gene ID" Organism Score Rank 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P48039 "Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)" "G-protein coupled receptor 1 family" MTNR1A 4543; "Homo sapiens (Human)" 3.56369 1 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P25105 "Platelet-activating factor receptor (PAF-R) (PAFr)" "G-protein coupled receptor 1 family" PTAFR 5724; "Homo sapiens (Human)" 3.15216 2 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P46663 "B1 bradykinin receptor (B1R) (BK-1 receptor)" "G-protein coupled receptor 1 family, Bradykinin receptor subfamily, BDKRB1 sub-subfamily" BDKRB1 623; "Homo sapiens (Human)" 2.85864 3 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C 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)" 2.71498 4 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P41145 "Kappa-type opioid receptor (K-OR-1) (KOR-1)" "G-protein coupled receptor 1 family" OPRK1 4986; "Homo sapiens (Human)" 2.6992 5 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C 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)" 2.64707 6 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P32246 "C-C chemokine receptor type 1 (C-C CKR-1) (CC-CKR-1) (CCR-1) (CCR1) (HM145) (LD78 receptor) (Macrophage inflammatory protein 1-alpha receptor) (MIP-1alpha-R) (RANTES-R) (CD antigen CD191)" "G-protein coupled receptor 1 family" CCR1 1230; "Homo sapiens (Human)" 2.5575 7 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q16236 "Nuclear factor erythroid 2-related factor 2 (NF-E2-related factor 2) (NFE2-related factor 2) (HEBP1) (Nuclear factor, erythroid derived 2, like 2)" "BZIP family, CNC subfamily" NFE2L2 4780; "Homo sapiens (Human)" 2.50739 8 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C O00748 "Cocaine esterase (EC 3.1.1.84) (Carboxylesterase 2) (CE-2) (hCE-2) (EC 3.1.1.1) (Methylumbelliferyl-acetate deacetylase 2) (EC 3.1.1.56)" "Type-B carboxylesterase/lipase family" CES2 8824; "Homo sapiens (Human)" 2.38126 9 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P07477 "Trypsin-1 (EC 3.4.21.4) (Beta-trypsin) (Cationic trypsinogen) (Serine protease 1) (Trypsin I) [Cleaved into: Alpha-trypsin chain 1; Alpha-trypsin chain 2]" "Peptidase S1 family" PRSS1 5644; "Homo sapiens (Human)" 2.28532 10 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q15391 "P2Y purinoceptor 14 (P2Y14) (G-protein coupled receptor 105) (UDP-glucose receptor)" "G-protein coupled receptor 1 family" P2RY14 9934; "Homo sapiens (Human)" 2.28385 11 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q03426 "Mevalonate kinase (MK) (EC 2.7.1.36)" "GHMP kinase family, Mevalonate kinase subfamily" MVK 4598; "Homo sapiens (Human)" 2.2336 12 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P04150 "Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1)" "Nuclear hormone receptor family, NR3 subfamily" NR3C1 2908; "Homo sapiens (Human)" 2.06673 13 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P34913 "Bifunctional epoxide hydrolase 2 [Includes: Cytosolic epoxide hydrolase 2 (CEH) (EC 3.3.2.10) (Epoxide hydratase) (Soluble epoxide hydrolase) (SEH); Lipid-phosphate phosphatase (EC 3.1.3.76)]" "AB hydrolase superfamily, Epoxide hydrolase family" EPHX2 2053; "Homo sapiens (Human)" 2.06644 14 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q86Y34 "Adhesion G protein-coupled receptor G3 (G-protein coupled receptor 97) (G-protein coupled receptor PGR26)" "G-protein coupled receptor 2 family, Adhesion G-protein coupled receptor (ADGR) subfamily" ADGRG3 222487; "Homo sapiens (Human)" 2.03926 15 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q9ULY5 "C-type lectin domain family 4 member E (C-type lectin superfamily member 9) (Macrophage-inducible C-type lectin) (MINCLE)" CLEC4E 26253; "Homo sapiens (Human)" 2.03577 16 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C O95977 "Sphingosine 1-phosphate receptor 4 (S1P receptor 4) (S1P4) (Endothelial differentiation G-protein coupled receptor 6) (Sphingosine 1-phosphate receptor Edg-6) (S1P receptor Edg-6)" "G-protein coupled receptor 1 family" S1PR4 8698; "Homo sapiens (Human)" 1.95169 17 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P12821 "Angiotensin-converting enzyme (ACE) (EC 3.2.1.-) (EC 3.4.15.1) (Dipeptidyl carboxypeptidase I) (Kininase II) (CD antigen CD143) [Cleaved into: Angiotensin-converting enzyme, soluble form]" "Peptidase M2 family" ACE 1636; "Homo sapiens (Human)" 1.86999 18 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P00918 "Carbonic anhydrase 2 (EC 4.2.1.1) (Carbonate dehydratase II) (Carbonic anhydrase C) (CAC) (Carbonic anhydrase II) (CA-II)" "Alpha-carbonic anhydrase family" CA2 760; "Homo sapiens (Human)" 1.81014 19 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q99572 "P2X purinoceptor 7 (P2X7) (ATP receptor) (P2Z receptor) (Purinergic receptor)" "P2X receptor family" P2RX7 5027; "Homo sapiens (Human)" 1.72158 20 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q13363 "C-terminal-binding protein 1 (CtBP1) (EC 1.1.1.-)" "D-isomer specific 2-hydroxyacid dehydrogenase family" CTBP1 1487; "Homo sapiens (Human)" 1.70684 21 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P28845 "Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) (11-beta-hydroxysteroid dehydrogenase 1) (11-DH) (11-beta-HSD1) (Short chain dehydrogenase/reductase family 26C member 1)" "Short-chain dehydrogenases/reductases (SDR) family" HSD11B1 3290; "Homo sapiens (Human)" 1.69957 22 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P22303 "Acetylcholinesterase (AChE) (EC 3.1.1.7)" "Type-B carboxylesterase/lipase family" ACHE 43; "Homo sapiens (Human)" 1.69144 23 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P06276 "Cholinesterase (EC 3.1.1.8) (Acylcholine acylhydrolase) (Butyrylcholine esterase) (Choline esterase II) (Pseudocholinesterase)" "Type-B carboxylesterase/lipase family" BCHE 590; "Homo sapiens (Human)" 1.66456 24 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C O00519 "Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide hydrolase 1)" "Amidase family" FAAH 2166; "Homo sapiens (Human)" 1.53624 25 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P47775 "G-protein coupled receptor 12" "G-protein coupled receptor 1 family" GPR12 2835; "Homo sapiens (Human)" 1.52619 26 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C O43614 "Orexin receptor type 2 (Ox-2-R) (Ox2-R) (Ox2R) (Hypocretin receptor type 2)" "G-protein coupled receptor 1 family" HCRTR2 3062; "Homo sapiens (Human)" 1.49519 27 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q9HBW0 "Lysophosphatidic acid receptor 2 (LPA receptor 2) (LPA-2) (Lysophosphatidic acid receptor Edg-4)" "G-protein coupled receptor 1 family" LPAR2 9170; "Homo sapiens (Human)" 1.44367 28 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q13432 "Protein unc-119 homolog A (Retinal protein 4) (hRG4)" "PDE6D/unc-119 family" UNC119 9094; "Homo sapiens (Human)" 1.36905 29 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P00915 "Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonate dehydratase I) (Carbonic anhydrase B) (CAB) (Carbonic anhydrase I) (CA-I)" "Alpha-carbonic anhydrase family" CA1 759; "Homo sapiens (Human)" 1.31822 30 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P11229 "Muscarinic acetylcholine receptor M1" "G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM1 sub-subfamily" CHRM1 1128; "Homo sapiens (Human)" 1.31432 31 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P08172 "Muscarinic acetylcholine receptor M2" "G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM2 sub-subfamily" CHRM2 1129; "Homo sapiens (Human)" 1.29233 32 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q13822 "Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (E-NPP 2) (EC 3.1.4.39) (Autotaxin) (Extracellular lysophospholipase D) (LysoPLD)" "Nucleotide pyrophosphatase/phosphodiesterase family" ENPP2 5168; "Homo sapiens (Human)" 1.27175 33 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C O43613 "Orexin receptor type 1 (Ox-1-R) (Ox1-R) (Ox1R) (Hypocretin receptor type 1)" "G-protein coupled receptor 1 family" HCRTR1 3061; "Homo sapiens (Human)" 1.23055 34 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P11511 "Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen synthase)" "Cytochrome P450 family" CYP19A1 1588; "Homo sapiens (Human)" 1.22616 35 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P20309 "Muscarinic acetylcholine receptor M3" "G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM3 sub-subfamily" CHRM3 1131; "Homo sapiens (Human)" 1.19365 36 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q9UBY5 "Lysophosphatidic acid receptor 3 (LPA receptor 3) (LPA-3) (Lysophosphatidic acid receptor Edg-7)" "G-protein coupled receptor 1 family" LPAR3 23566; "Homo sapiens (Human)" 1.1904 37 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C 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)" 1.18762 38 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P06870 "Kallikrein-1 (EC 3.4.21.35) (Kidney/pancreas/salivary gland kallikrein) (Tissue kallikrein)" "Peptidase S1 family, Kallikrein subfamily" KLK1 3816; "Homo sapiens (Human)" 1.18158 39 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q01668 "Voltage-dependent L-type calcium channel subunit alpha-1D (Calcium channel, L type, alpha-1 polypeptide, isoform 2) (Voltage-gated calcium channel subunit alpha Cav1.3)" "Calcium channel alpha-1 subunit (TC 1.A.1.11) family, CACNA1D subfamily" CACNA1D 776; "Homo sapiens (Human)" 1.15707 40 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C Q99720 "Sigma non-opioid intracellular receptor 1 (Aging-associated gene 8 protein) (SR31747-binding protein) (SR-BP) (Sigma 1-type opioid receptor) (SIG-1R) (Sigma1-receptor) (Sigma1R) (hSigmaR1)" "ERG2 family" SIGMAR1 10280; "Homo sapiens (Human)" 1.15255 41 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P04278 "Sex hormone-binding globulin (SHBG) (Sex steroid-binding protein) (SBP) (Testis-specific androgen-binding protein) (ABP) (Testosterone-estradiol-binding globulin) (TeBG) (Testosterone-estrogen-binding globulin)" SHBG 6462; "Homo sapiens (Human)" 1.14973 42 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P41594 "Metabotropic glutamate receptor 5 (mGluR5)" "G-protein coupled receptor 3 family" GRM5 2915; "Homo sapiens (Human)" 1.14928 43 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P62942 "Peptidyl-prolyl cis-trans isomerase FKBP1A (PPIase FKBP1A) (EC 5.2.1.8) (12 kDa FK506-binding protein) (12 kDa FKBP) (FKBP-12) (Calstabin-1) (FK506-binding protein 1A) (FKBP-1A) (Immunophilin FKBP12) (Rotamase)" "FKBP-type PPIase family, FKBP1 subfamily" FKBP1A 2280; "Homo sapiens (Human)" 1.13164 44 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P10275 "Androgen receptor (Dihydrotestosterone receptor) (Nuclear receptor subfamily 3 group C member 4)" "Nuclear hormone receptor family, NR3 subfamily" AR 367; "Homo sapiens (Human)" 1.12359 45 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P35372 "Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opiate receptor) (Mu opioid receptor) (MOP) (hMOP)" "G-protein coupled receptor 1 family" OPRM1 4988; "Homo sapiens (Human)" 1.09654 46 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P51582 "P2Y purinoceptor 4 (P2Y4) (P2P) (Uridine nucleotide receptor) (UNR)" "G-protein coupled receptor 1 family" P2RY4 5030; "Homo sapiens (Human)" 1.08526 47 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P08173 "Muscarinic acetylcholine receptor M4" "G-protein coupled receptor 1 family, Muscarinic acetylcholine receptor subfamily, CHRM4 sub-subfamily" CHRM4 1132; "Homo sapiens (Human)" 1.06404 48 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P16233 "Pancreatic triacylglycerol lipase (PL) (PTL) (Pancreatic lipase) (EC 3.1.1.3)" "AB hydrolase superfamily, Lipase family" PNLIP 5406; "Homo sapiens (Human)" 1.05923 49 1 Untitled CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C P25116 "Proteinase-activated receptor 1 (PAR-1) (Coagulation factor II receptor) (Thrombin receptor)" "G-protein coupled receptor 1 family" F2R 2149; "Homo sapiens (Human)" 1.05159 50