"Compound ID" "Compound name" "Original SMILES" "Prepared SMILES" "Target ID" "Protein name" "Protein family" "Gene symbol" "Gene ID" Organism Score Rank 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P25103 "Substance-P receptor (SPR) (NK-1 receptor) (NK-1R) (Tachykinin receptor 1)" "G-protein coupled receptor 1 family" TACR1 6869; "Homo sapiens (Human)" 4.3095 1 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P51681 "C-C chemokine receptor type 5 (C-C CKR-5) (CC-CKR-5) (CCR-5) (CCR5) (CHEMR13) (HIV-1 fusion coreceptor) (CD antigen CD195)" "G-protein coupled receptor 1 family" CCR5 1234; "Homo sapiens (Human)" 3.11145 2 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 Q9UGN5 "Poly [ADP-ribose] polymerase 2 (PARP-2) (hPARP-2) (EC 2.4.2.30) (ADP-ribosyltransferase diphtheria toxin-like 2) (ARTD2) (DNA ADP-ribosyltransferase PARP2) (EC 2.4.2.-) (NAD(+) ADP-ribosyltransferase 2) (ADPRT-2) (Poly[ADP-ribose] synthase 2) (pADPRT-2) (Protein poly-ADP-ribosyltransferase PARP2) (EC 2.4.2.-)" PARP2 10038; "Homo sapiens (Human)" 2.90154 3 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 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)" 2.67903 4 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 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)" 2.29887 5 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P22303 "Acetylcholinesterase (AChE) (EC 3.1.1.7)" "Type-B carboxylesterase/lipase family" ACHE 43; "Homo sapiens (Human)" 2.10427 6 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 Q9Y243 "RAC-gamma serine/threonine-protein kinase (EC 2.7.11.1) (Protein kinase Akt-3) (Protein kinase B gamma) (PKB gamma) (RAC-PK-gamma) (STK-2)" "Protein kinase superfamily, AGC Ser/Thr protein kinase family, RAC subfamily" AKT3 10000; "Homo sapiens (Human)" 2.06997 7 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 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)" 2.03375 8 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P08588 "Beta-1 adrenergic receptor (Beta-1 adrenoreceptor) (Beta-1 adrenoceptor)" "G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRB1 sub-subfamily" ADRB1 153; "Homo sapiens (Human)" 1.81072 9 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 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)" 1.77295 10 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 O60755 "Galanin receptor type 3 (GAL3-R) (GALR-3)" "G-protein coupled receptor 1 family" GALR3 8484; "Homo sapiens (Human)" 1.76899 11 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P45452 "Collagenase 3 (EC 3.4.24.-) (Matrix metalloproteinase-13) (MMP-13)" "Peptidase M10A family" MMP13 4322; "Homo sapiens (Human)" 1.76317 12 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P31751 "RAC-beta serine/threonine-protein kinase (EC 2.7.11.1) (Protein kinase Akt-2) (Protein kinase B beta) (PKB beta) (RAC-PK-beta)" "Protein kinase superfamily, AGC Ser/Thr protein kinase family, RAC subfamily" AKT2 208; "Homo sapiens (Human)" 1.74007 13 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 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)" 1.73044 14 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 Q8TDS5 "Oxoeicosanoid receptor 1 (5-oxo-ETE G-protein coupled receptor) (G-protein coupled receptor 170) (G-protein coupled receptor R527) (G-protein coupled receptor TG1019)" "G-protein coupled receptor 1 family" OXER1 165140; "Homo sapiens (Human)" 1.69505 15 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 O14672 "Disintegrin and metalloproteinase domain-containing protein 10 (ADAM 10) (EC 3.4.24.81) (CDw156) (Kuzbanian protein homolog) (Mammalian disintegrin-metalloprotease) (CD antigen CD156c)" ADAM10 102; "Homo sapiens (Human)" 1.648 16 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 Q14957 "Glutamate receptor ionotropic, NMDA 2C (GluN2C) (Glutamate [NMDA] receptor subunit epsilon-3) (N-methyl D-aspartate receptor subtype 2C) (NMDAR2C) (NR2C)" "Glutamate-gated ion channel (TC 1.A.10.1) family, NR2C/GRIN2C subfamily" GRIN2C 2905; "Homo sapiens (Human)" 1.64217 17 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P23975 "Sodium-dependent noradrenaline transporter (Norepinephrine transporter) (NET) (Solute carrier family 6 member 2)" "Sodium:neurotransmitter symporter (SNF) (TC 2.A.22) family, SLC6A2 subfamily" SLC6A2 6530; "Homo sapiens (Human)" 1.61624 18 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 O43570 "Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonate dehydratase XII) (Carbonic anhydrase XII) (CA-XII) (Tumor antigen HOM-RCC-3.1.3)" "Alpha-carbonic anhydrase family" CA12 771; "Homo sapiens (Human)" 1.58858 19 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P09960 "Leukotriene A-4 hydrolase (LTA-4 hydrolase) (EC 3.3.2.6) (Leukotriene A(4) hydrolase)" "Peptidase M1 family" LTA4H 4048; "Homo sapiens (Human)" 1.58736 20 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 O60341 "Lysine-specific histone demethylase 1A (EC 1.-.-.-) (BRAF35-HDAC complex protein BHC110) (Flavin-containing amine oxidase domain-containing protein 2)" "Flavin monoamine oxidase family" KDM1A 23028; "Homo sapiens (Human)" 1.56725 21 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P22894 "Neutrophil collagenase (EC 3.4.24.34) (Matrix metalloproteinase-8) (MMP-8) (PMNL collagenase) (PMNL-CL)" "Peptidase M10A family" MMP8 4317; "Homo sapiens (Human)" 1.51198 22 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 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)" 1.49551 23 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 Q13936 "Voltage-dependent L-type calcium channel subunit alpha-1C (Calcium channel, L type, alpha-1 polypeptide, isoform 1, cardiac muscle) (Voltage-gated calcium channel subunit alpha Cav1.2)" "Calcium channel alpha-1 subunit (TC 1.A.1.11) family, CACNA1C subfamily" CACNA1C 775; "Homo sapiens (Human)" 1.48981 24 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P34972 "Cannabinoid receptor 2 (CB-2) (CB2) (hCB2) (CX5)" "G-protein coupled receptor 1 family" CNR2 1269; "Homo sapiens (Human)" 1.48517 25 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P07550 "Beta-2 adrenergic receptor (Beta-2 adrenoreceptor) (Beta-2 adrenoceptor)" "G-protein coupled receptor 1 family, Adrenergic receptor subfamily, ADRB2 sub-subfamily" ADRB2 154; "Homo sapiens (Human)" 1.44903 26 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P31749 "RAC-alpha serine/threonine-protein kinase (EC 2.7.11.1) (Protein kinase B) (PKB) (Protein kinase B alpha) (PKB alpha) (Proto-oncogene c-Akt) (RAC-PK-alpha)" "Protein kinase superfamily, AGC Ser/Thr protein kinase family, RAC subfamily" AKT1 207; "Homo sapiens (Human)" 1.43922 27 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 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)" 1.39926 28 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P78536 "Disintegrin and metalloproteinase domain-containing protein 17 (ADAM 17) (EC 3.4.24.86) (Snake venom-like protease) (TNF-alpha convertase) (TNF-alpha-converting enzyme) (CD antigen CD156b)" ADAM17 6868; "Homo sapiens (Human)" 1.37906 29 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P27338 "Amine oxidase [flavin-containing] B (EC 1.4.3.4) (Monoamine oxidase type B) (MAO-B)" "Flavin monoamine oxidase family" MAOB 4129; "Homo sapiens (Human)" 1.3641 30 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P08908 "5-hydroxytryptamine receptor 1A (5-HT-1A) (5-HT1A) (G-21) (Serotonin receptor 1A)" "G-protein coupled receptor 1 family, 5-hydroxytryptamine receptor subfamily, HTR1A sub-subfamily" HTR1A 3350; "Homo sapiens (Human)" 1.32147 31 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P00734 "Prothrombin (EC 3.4.21.5) (Coagulation factor II) [Cleaved into: Activation peptide fragment 1; Activation peptide fragment 2; Thrombin light chain; Thrombin heavy chain]" "Peptidase S1 family" F2 2147; "Homo sapiens (Human)" 1.31506 32 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P27487 "Dipeptidyl peptidase 4 (EC 3.4.14.5) (ADABP) (Adenosine deaminase complexing protein 2) (ADCP-2) (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (CD antigen CD26) [Cleaved into: Dipeptidyl peptidase 4 membrane form (Dipeptidyl peptidase IV membrane form); Dipeptidyl peptidase 4 soluble form (Dipeptidyl peptidase IV soluble form)]" "Peptidase S9B family, DPPIV subfamily" DPP4 1803; "Homo sapiens (Human)" 1.31496 33 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 Q9Y6F1 "Protein mono-ADP-ribosyltransferase PARP3 (EC 2.4.2.-) (ADP-ribosyltransferase diphtheria toxin-like 3) (ARTD3) (DNA ADP-ribosyltransferase PARP3) (EC 2.4.2.-) (IRT1) (NAD(+) ADP-ribosyltransferase 3) (ADPRT-3) (Poly [ADP-ribose] polymerase 3) (PARP-3) (hPARP-3) (Poly[ADP-ribose] synthase 3) (pADPRT-3)" PARP3 10039; "Homo sapiens (Human)" 1.29894 34 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 O00519 "Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide hydrolase 1)" "Amidase family" FAAH 2166; "Homo sapiens (Human)" 1.25476 35 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 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)" 1.23878 36 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P41143 "Delta-type opioid receptor (D-OR-1) (DOR-1)" "G-protein coupled receptor 1 family" OPRD1 4985; "Homo sapiens (Human)" 1.17323 37 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P41145 "Kappa-type opioid receptor (K-OR-1) (KOR-1)" "G-protein coupled receptor 1 family" OPRK1 4986; "Homo sapiens (Human)" 1.16782 38 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P35968 "Vascular endothelial growth factor receptor 2 (VEGFR-2) (EC 2.7.10.1) (Fetal liver kinase 1) (FLK-1) (Kinase insert domain receptor) (KDR) (Protein-tyrosine kinase receptor flk-1) (CD antigen CD309)" "Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamily" KDR 3791; "Homo sapiens (Human)" 1.14165 39 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P04150 "Glucocorticoid receptor (GR) (Nuclear receptor subfamily 3 group C member 1)" "Nuclear hormone receptor family, NR3 subfamily" NR3C1 2908; "Homo sapiens (Human)" 1.11535 40 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P49286 "Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)" "G-protein coupled receptor 1 family" MTNR1B 4544; "Homo sapiens (Human)" 1.11116 41 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P50406 "5-hydroxytryptamine receptor 6 (5-HT-6) (5-HT6) (Serotonin receptor 6)" "G-protein coupled receptor 1 family" HTR6 3362; "Homo sapiens (Human)" 1.10031 42 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P14416 "D(2) dopamine receptor (Dopamine D2 receptor)" "G-protein coupled receptor 1 family" DRD2 1813; "Homo sapiens (Human)" 1.09344 43 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 Q9UKK3 "Protein mono-ADP-ribosyltransferase PARP4 (EC 2.4.2.-) (193 kDa vault protein) (ADP-ribosyltransferase diphtheria toxin-like 4) (ARTD4) (PARP-related/IalphaI-related H5/proline-rich) (PH5P) (Poly [ADP-ribose] polymerase 4) (PARP-4) (Vault poly(ADP-ribose) polymerase) (VPARP)" PARP4 143; "Homo sapiens (Human)" 1.07969 44 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P06493 "Cyclin-dependent kinase 1 (CDK1) (EC 2.7.11.22) (EC 2.7.11.23) (Cell division control protein 2 homolog) (Cell division protein kinase 1) (p34 protein kinase)" "Protein kinase superfamily, CMGC Ser/Thr protein kinase family, CDC2/CDKX subfamily" CDK1 983; "Homo sapiens (Human)" 1.07324 45 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P0DMS8 "Adenosine receptor A3" "G-protein coupled receptor 1 family" ADORA3 140; "Homo sapiens (Human)" 1.06301 46 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 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)" 1.05399 47 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 Q9Y5N1 "Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)" "G-protein coupled receptor 1 family" HRH3 11255; "Homo sapiens (Human)" 1.03818 48 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P00748 "Coagulation factor XII (EC 3.4.21.38) (Hageman factor) (HAF) [Cleaved into: Coagulation factor XIIa heavy chain; Beta-factor XIIa part 1; Coagulation factor XIIa light chain (Beta-factor XIIa part 2)]" "Peptidase S1 family" F12 2161; "Homo sapiens (Human)" 1.0326 49 1 O-PCE CCNC1(CCCCC1=O)C2=CC=CC=C2 CCNC1(CCCCC1=O)c1ccccc1 P35408 "Prostaglandin E2 receptor EP4 subtype (PGE receptor EP4 subtype) (PGE2 receptor EP4 subtype) (Prostanoid EP4 receptor)" "G-protein coupled receptor 1 family" PTGER4 5734; "Homo sapiens (Human)" 1.03236 50