lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CN1C(=O)[C@H](NC(=O)[C@@H](S)Cc2ccccc2)CCc2ccccc21
InChIKey: TYXFDFMUHPWCDX-AEFFLSMTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 398.48, ALogP 2.08, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): CC(=O)N1C(=O)[C@@H](C)C2[C@@H]1CCN2C(=O)C(=O)c1cccn1C
InChIKey: SLJPLTAPFYPICG-QGIPSSPISA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of Human cytomegalo virus(HCMV) protease activity measured by HPLC assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.35, ALogP 0.2, HBA 5, HBD 0, PSA 79.69, QED 0.58
Compound (SMILES): CCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1
InChIKey: ODOBCFFQEAXLPC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 542.71, ALogP 7.69, HBA 7, HBD 1, PSA 76.41, QED 0.12
Compound (SMILES): CCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1
InChIKey: YLJVHPDVTGLPNL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 570.76, ALogP 8.47, HBA 7, HBD 1, PSA 76.41, QED 0.1
Compound (SMILES): CCCCCCCN(CCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1
InChIKey: LHWWTBAGTAHDFM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 598.81, ALogP 9.25, HBA 7, HBD 1, PSA 76.41, QED 0.08
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1
InChIKey: GUNPVTZPTBQZGV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 612.84, ALogP 9.64, HBA 7, HBD 1, PSA 76.41, QED 0.08
Compound (SMILES): CC(=O)O[C@H]1C[C@H](C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]13O[C@H]23
InChIKey: FXDXTJXKPXLNSW-YPXXXPCLSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.48, ALogP 2.22, HBA 10, HBD 0, PSA 129.63, QED 0.36
Compound (SMILES): CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4c[nH]c5ccccc45)CC3)CC2)cc1
InChIKey: FWKUSJYXDHNAQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.66, ALogP 4.87, HBA 3, HBD 2, PSA 68.44, QED 0.52
Compound (SMILES): CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccc5[nH]ccc5c4)CC3)CC2)cc1
InChIKey: CDKMLKPJTORODI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.66, ALogP 4.87, HBA 3, HBD 2, PSA 68.44, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(SCCCCCSc3nc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)[nH]3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: GCSYGWIJQZAGLU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 692.91, ALogP 9.89, HBA 8, HBD 2, PSA 94.28, QED 0.08
Compound (SMILES): CCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2cc(Cl)c([N+](=O)[O-])cc2o1
InChIKey: MBDIZYCPOJANOS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 650.2, ALogP 9.03, HBA 9, HBD 1, PSA 119.55, QED 0.05
Compound (SMILES): O=C1C=C(c2cccc([N+](=O)[O-])c2)c2ccccc2C1=O
InChIKey: MLNWXRJGSNQATB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.25, ALogP 2.79, HBA 4, HBD 0, PSA 77.28, QED 0.48
Compound (SMILES): Cn1cc(C2=CC(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: CXRJGYDUXHVJHT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.32, ALogP 3.38, HBA 3, HBD 0, PSA 39.07, QED 0.64
Compound (SMILES): CCCC[C@H](S)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: DRWPQXKJHUNFJS-ZFWWWQNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 364.47, ALogP 2.02, HBA 4, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: WUOPUVMWZOMQOQ-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.4, ALogP 0.27, HBA 5, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c1ccc1ccccc12
InChIKey: UNOLVDKXVIKURS-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.28, ALogP 3.04, HBA 2, HBD 3, PSA 90.39, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc4c(c3)OCCO4)=NO2)cc1
InChIKey: LRFOZLIBUQSNOB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 479.51, ALogP 2.9, HBA 7, HBD 2, PSA 129.31, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(Cl)c(Cl)c3)=NO2)cc1
InChIKey: YQMQKGYRLKCMJK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 490.37, ALogP 4.44, HBA 5, HBD 2, PSA 110.85, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(Cl)c(F)c3)=NO2)cc1
InChIKey: OFHJOYLXXHMJOL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.91, ALogP 3.93, HBA 5, HBD 2, PSA 110.85, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc4c(c3[N+](=O)[O-])OCO4)=NO2)cc1
InChIKey: OTHLZYQHDMOHRR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 510.48, ALogP 2.77, HBA 9, HBD 2, PSA 172.45, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccc(F)c5ccccc45)CC3)CC2)cc1
InChIKey: DBMONIIDEMHTQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 515.67, ALogP 5.68, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N(CC(=O)O)c1ccccc1
InChIKey: SSFFBSQJBLDEMQ-YOEHRIQHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 386.47, ALogP 2.15, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CCC2)[C@H]2CCN(C(=O)OCc3ccccc3)C12
InChIKey: RDGPTFKTYANQHR-CCBDSKLWSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of Human cytomegalo virus(HCMV) protease activity measured by HPLC assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 356.42, ALogP 2.57, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): Cc1cccc(N2C(=O)CSC2c2c(Cl)cccc2Cl)n1
InChIKey: WMRUUYOOZLWLHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.25, ALogP 4.48, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: INDVJKRYIVVHGE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 544.74, ALogP 5.49, HBA 5, HBD 2, PSA 80.28, QED 0.48
Compound (SMILES): Fc1ccccc1C1=N[C@H](Cc2c[nH]c3ccccc23)c2nncn2-c2ccccc21
InChIKey: QVRCFYZPIZQPGS-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.45, ALogP 5.02, HBA 4, HBD 1, PSA 58.86, QED 0.46
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
InChIKey: TVXZGMANCOXBNP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the coagulation factor X
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 451.5, ALogP 3.14, HBA 6, HBD 2, PSA 120.08, QED 0.6
Compound (SMILES): COc1cccc2c1CC(NCCCCN1C(=O)c3ccccc3C1=O)CO2.O=C(O)C(=O)O
InChIKey: WJEQILZOFAFUAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.44, ALogP 2.66, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): CC(=O)OCC(=O)N1C(=O)[C@@H](C)C2[C@@H]1CCN2C(=O)OCc1ccccc1
InChIKey: JSEFBBVIFGHZSU-BOFKDWQUSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of Human cytomegalo virus(HCMV) protease activity measured by HPLC assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 374.39, ALogP 1.33, HBA 6, HBD 0, PSA 93.22, QED 0.74
Compound (SMILES): O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: DHXISZKSSIWRLH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the ability to displace [3H]glycine, by greater than 50%, from NMDA receptor of rat cortical membranes at a dose of 10 uM
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 230.05, ALogP 3.17, HBA 1, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-CGUXNFSNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Inhibition of [3H]NC-NH2 binding to mouse forebrain membranes
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1381.61
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(-c2nn[nH]n2)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KXFBWTYGBORVKO-ZEQRLZLVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory constant against Protein-tyrosine phosphatase 1B
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 623.71, ALogP 2.8, HBA 9, HBD 5, PSA 197.52, QED 0.15
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccc(F)c5ccccc45)CC3)CC2)cc1
InChIKey: LBXFDRUJLUIFOC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for human Muscarinic acetylcholine receptor M2
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 536.71, ALogP 5.72, HBA 4, HBD 0, PSA 57.69, QED 0.4
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: GWCIDKPVRZSXHK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.34, ALogP 4.41, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): O=C1C(=O)c2cc(-c3ccc4c(c3)OCO4)ccc2-c2ccccc21
InChIKey: QODKWIUNITVDBJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.32, ALogP 4.13, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 337.46, ALogP -0.77, HBA 6, HBD 4, PSA 175.83, QED 0.29
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(F)ccc12
InChIKey: CEXJOLKRGPCZHO-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 251.21, ALogP 2.02, HBA 2, HBD 3, PSA 90.39, QED 0.77
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2[nH]1
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at GPR35 (unknown origin)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 189.17, ALogP 1.23, HBA 2, HBD 2, PSA 70.16, QED 0.71
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1cccc(I)c1)N2
InChIKey: GPTFOAJWBIXTMY-IWMBGFJWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)CC2CCCCC2)CCc2ccccc21
InChIKey: KYQJRYLFLSJUAL-WMZOPIPTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neutral Endopeptidase (NEP)
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 404.53, ALogP 2.8, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): C/C(=C\CC12OC1(CF)C(=O)c1ccccc1C2=O)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: IOBYLHHKZAVEDW-NCELDCMTSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q6B4J2
Assay: Apparent kinetic constant for Vitamin K epoxide reductase
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 484.7, ALogP 8.32, HBA 3, HBD 0, PSA 46.67, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2c[nH]c3ccc(O)cc23)CC1
InChIKey: QBRLVMQBZIFWTB-WEVVVXLNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards WT receptor variant (mutant C-C chemokine receptor type 2) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 500.47, ALogP 6.36, HBA 3, HBD 3, PSA 68.36, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2Cc3ccccc3CN2)c1
InChIKey: YOSJLGPAYYVVRF-OAQYLSRUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against binding of rat Gonadotropin-releasing hormone receptor using [125I]buserelin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 503.99, ALogP 6.27, HBA 6, HBD 2, PSA 97.52, QED 0.24
Compound (SMILES): Cc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: YMKGQBLBQAUUJL-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 387.45, ALogP 1.87, HBA 8, HBD 0, PSA 98.05, QED 0.63
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)CCC(=O)O
InChIKey: JSRCWCUPTJIRIO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Percent inhibition of compound against Protein-tyrosine phosphatase 1B at a 65 uM concentration
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 452.46, ALogP 1.05, HBA 6, HBD 5, PSA 179.33, QED 0.24
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: CTJOSIBQHYWWDA-ZEQRLZLVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory constant against Protein-tyrosine phosphatase 1B
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 599.68, ALogP 3.32, HBA 7, HBD 5, PSA 180.36, QED 0.18
Compound (SMILES): O=C(O)c1cc(O)c2c(Cl)cc(Cl)cc2n1
InChIKey: BGKFPRIGXAVYNX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 258.06, ALogP 2.95, HBA 3, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): Cc1[nH]c(N)nc1[C@@H]1[C@@H](c2cccc3c2CCO3)C1(C)C
InChIKey: CAFCXKSAUVLKSZ-KGLIPLIRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 283.38, ALogP 3.14, HBA 3, HBD 2, PSA 63.93, QED 0.89
Compound (SMILES): CC1(C)[C@H](c2cnc(N)s2)[C@H]1c1cccc2c1CCO2
InChIKey: IRGKQVAANUBZAU-ZIAGYGMSSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.4, ALogP 3.57, HBA 4, HBD 1, PSA 48.14, QED 0.92
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(C2C(=O)OC)N3C)cc1
InChIKey: UAMCGXVVAUEEEU-NUWOQIAWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Tested for the binding affinity towards Serotonin transporter in rat midbrain tissue by displacing [3H]paroxetine radioligand
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 287.4, ALogP 2.99, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)OCCc1ccc(N)cc1
InChIKey: VUMBHSIUPKOPEK-JTVPBKEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 398.93, ALogP 4.27, HBA 4, HBD 1, PSA 55.56, QED 0.6
Compound (SMILES): O=C(O)CSc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: IUHDRDDTXVMFIA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to compete with [3H]glycine for the strychnine-insensitive NMDA receptor glycine binding sites on rat cortical and hippocampus
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 320.15, ALogP 3.35, HBA 3, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1C2CCC(O2)C1c1cccnc1
InChIKey: JLGPVLXAGNEAGZ-ZSDIDLBESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase using [14C]arachidonic acid
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 301.39, ALogP 3.54, HBA 3, HBD 1, PSA 59.42, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: QZEVTOIQUDQNAS-VIFPVBQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 330.32, ALogP -0.62, HBA 5, HBD 4, PSA 163.86, QED 0.52
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2ccccc2C1.O=C(O)C(=O)O
InChIKey: WFMGONLKKDNUJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.57, ALogP 4.19, HBA 4, HBD 0, PSA 49.85, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3cccc(F)c3)=NO2)cc1
InChIKey: KULPBFDLRQIQIE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the coagulation factor X
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 439.47, ALogP 3.27, HBA 5, HBD 2, PSA 110.85, QED 0.64
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccccc2F)nc2ccccc12)c1ccccc1
InChIKey: MPDSEWFBHJBLOK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 414.44, ALogP 4.69, HBA 4, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): Cc1cc(C)n(CCCCCSc2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)n1
InChIKey: TVBKUUPCQBVJRN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.73, ALogP 6.65, HBA 6, HBD 1, PSA 52.98, QED 0.18
Compound (SMILES): CC(CC[C@@H](C)C1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])C[C@]4(C)[C@@]3(C)CC[C@]12C)C(C)(C)C.[Na+].[Na+].[Na+]
InChIKey: OOHMDYJZSHGHNZ-NYOJTAMISA-K
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity against Purinergic receptor P2Y12 using [3H]2-methylthio-ADP as radioligand
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 702.95, ALogP 5.92, HBA 9, HBD 3, PSA 190.8, QED 0.23
Compound (SMILES): CC(C(O)C(O)[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])C[C@]4(C)[C@@]3(C)CC[C@]12C)C(C)(C)C.[Na+].[Na+]
InChIKey: XERCFYYGYLAZOP-JHLSDUPCSA-L
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity against Purinergic receptor P2Y12 using [3H]2-methylthio-ADP as radioligand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 638.89, ALogP 5.06, HBA 8, HBD 4, PSA 167.66, QED 0.26
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: BCGXVDFSJSVDHE-XTOORFOSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1347.59
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
InChIKey: YYUAYBYLJSNDCX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.34, ALogP 1.48, HBA 6, HBD 2, PSA 112.74, QED 0.86
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Oc3ccccc3)ccc12
InChIKey: PKFAYNLUAGDMNZ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 325.32, ALogP 3.68, HBA 3, HBD 3, PSA 99.62, QED 0.64
Compound (SMILES): CC1(C)[C@H](c2cc(Cl)cc(Cl)c2)[C@H]1c1c[nH]c(N)n1
InChIKey: PEWMSKFIDDGBFL-VXGBXAGGSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 296.2, ALogP 4.21, HBA 2, HBD 2, PSA 54.7, QED 0.87
Compound (SMILES): CC1(C)[C@H](c2cc(Cl)cc(Cl)c2)[C@H]1c1cnc(N)s1
InChIKey: MKPFBKRAJGAZGU-VXGBXAGGSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.25, ALogP 4.94, HBA 3, HBD 1, PSA 38.91, QED 0.85
Compound (SMILES): CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4cccc5[nH]ccc45)CC3)CC2)cc1
InChIKey: OZVKBSWZNCTCGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 486.66, ALogP 4.87, HBA 3, HBD 2, PSA 68.44, QED 0.52
Compound (SMILES): CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cc(Cl)cc(Cl)c1
InChIKey: BLMOFMHENHXTEO-ZJUUUORDSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.19, ALogP 2.53, HBA 1, HBD 2, PSA 81.47, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccc(F)c5c(F)cccc45)CC3)CC2)cc1
InChIKey: HSCJVFKBAKREKK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.66, ALogP 5.82, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccc(F)c5ccccc45)CC3)CC2)cc1
InChIKey: KMFIWNXAYBGLGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 529.7, ALogP 6.07, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)cc1
InChIKey: UFVFDGKDJRNFJR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.5, ALogP 3.14, HBA 6, HBD 2, PSA 120.08, QED 0.6
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FNKQRHHGSNGCKW-QMMMGPOBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 315.31, ALogP -1.61, HBA 5, HBD 4, PSA 169.65, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(O)cc3)=NO2)cc1
InChIKey: QJMJIMCIHCYGLU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 437.48, ALogP 2.84, HBA 6, HBD 3, PSA 131.08, QED 0.56
Compound (SMILES): CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIKey: PJGMFCLYZJAAEP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against aldose reductase from human placenta
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 596.64, ALogP 6.94, HBA 10, HBD 4, PSA 181.1, QED 0.11
Compound (SMILES): Cc1cc(C)c(CCC2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)c(C)c2)c1
InChIKey: QTBNPOREZABRPH-QNSVNVJESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 356.44, ALogP 4.42, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(F)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: PASICOFIPGOEJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 414.52, ALogP 4.06, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1
InChIKey: PTXZAYDCYHSSEH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.34, ALogP 5.49, HBA 2, HBD 4, PSA 85.89, QED 0.25
Compound (SMILES): NCC(O)c1ccc(O)cc1
InChIKey: QHGUCRYDKWKLMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Activity at SER3 receptor expressed in HEK293 cells assessed as increase in calcium by calcium imaging assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 153.18, ALogP 0.38, HBA 3, HBD 3, PSA 66.48, QED 0.58
Compound (SMILES): C[C@H]1Oc2ccccc2N(CCC(=O)O)C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: RRWODDRPKAWHEH-WNYOCNMUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.51, ALogP 2.3, HBA 5, HBD 3, PSA 95.94, QED 0.59
Compound (SMILES): CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4cccc5[nH]cnc45)CC3)CC2)cc1
InChIKey: SJAZZRHNMWEHRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.65, ALogP 4.26, HBA 4, HBD 2, PSA 81.33, QED 0.54
Compound (SMILES): O=C(COCc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HOABQFONODKQTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.39, ALogP 3.89, HBA 4, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)cc1
InChIKey: KXLFQBVZRBXOLN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.42, ALogP 3.84, HBA 4, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): CC(C)NC(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4ccnc5ccccc45)CC3)CC2)cc1
InChIKey: HOGSOIZSXMGUFZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.67, ALogP 4.93, HBA 4, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): CCCN(CCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: HPGJAAUNPHKECF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.5, ALogP 3.4, HBA 5, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): CCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2cc(C(C)(C)C)ccc2o1
InChIKey: ROYQJKVQYGXCIA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 626.87, ALogP 9.77, HBA 7, HBD 1, PSA 76.41, QED 0.09
Compound (SMILES): CCOc1ccccc1-c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: DESZZYBCSWNYKL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.37, ALogP 4.8, HBA 3, HBD 0, PSA 43.37, QED 0.65
Compound (SMILES): O=C1C(=O)c2cc(-c3ccccc3F)ccc2-c2ccccc21
InChIKey: LNJBKOCRJULNLN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.3, ALogP 4.54, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C=CCOC1=CC(=O)C(=O)c2ccccc21
InChIKey: ZNCUVIUEUCWBPS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 214.22, ALogP 2, HBA 3, HBD 0, PSA 43.37, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc4ccccc4c3)=NO2)cc1
InChIKey: RSGJKLIEVMYCJC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the Factor Xa (FXa)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.54, ALogP 4.29, HBA 5, HBD 2, PSA 110.85, QED 0.45
Compound (SMILES): Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2CCCc2ccccc2)c1
InChIKey: DACJTTSCMFHHNQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 462.39, ALogP 6.07, HBA 2, HBD 4, PSA 85.89, QED 0.21
Compound (SMILES): COc1ccc2c(CCC(=O)O)c(C(=O)O)[nH]c2c1
InChIKey: BLMLCNVYXIXSSE-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.25, ALogP 1.89, HBA 3, HBD 3, PSA 99.62, QED 0.76
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(F)cc(F)c12
InChIKey: JJZHXQCENKNTDW-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in human 1321N1 cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 269.2, ALogP 2.16, HBA 2, HBD 3, PSA 90.39, QED 0.79
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cccc(F)c12
InChIKey: DZINKQWNUJBCOX-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 251.21, ALogP 2.02, HBA 2, HBD 3, PSA 90.39, QED 0.77
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)COc2ccccc21
InChIKey: YQDOHAUNEYURLH-YOEHRIQHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 400.46, ALogP 1.52, HBA 5, HBD 3, PSA 95.94, QED 0.64
Compound (SMILES): C[C@H]1Oc2ccccc2N(CC(=O)O)C(=O)[C@H]1NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: PRNNUULGNBSAAT-FMEYXAORSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 414.48, ALogP 1.91, HBA 5, HBD 3, PSA 95.94, QED 0.63
Compound (SMILES): CC(C)NC(=O)c1ccc(C2(C3CCN(C4CCN(C(=O)c5cccc6[nH]ccc56)CC4)CC3)OCCO2)cc1
InChIKey: KSHXUXNLMDHCOP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 544.7, ALogP 4.52, HBA 5, HBD 2, PSA 86.9, QED 0.48
Compound (SMILES): O=C(O)CCN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)COc2ccccc21
InChIKey: CDDHYPGPHOOMFW-YJBOKZPZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.48, ALogP 1.91, HBA 5, HBD 3, PSA 95.94, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DVCHBDGKUCTIEM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 531.61, ALogP 4.93, HBA 6, HBD 0, PSA 105.66, QED 0.34
Compound (SMILES): COc1cccc2c1CC(NCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2.O=C(O)C(=O)O
InChIKey: XIQZDSLXVKLGPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.52, ALogP 3.08, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): c1ccc(-c2nc(SCc3cccc(C4(CNc5nc6ccccc6o5)CCCC4)c3)[nH]c2-c2ccccc2)cc1
InChIKey: SNEHKJKNHGZBDI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 556.74, ALogP 9.1, HBA 5, HBD 2, PSA 66.74, QED 0.17
Compound (SMILES): CC(CCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)(CNc1nc2ccccc2o1)c1ccccc1
InChIKey: MZJPVPQQPDPYGL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 544.72, ALogP 8.83, HBA 5, HBD 2, PSA 66.74, QED 0.13
Compound (SMILES): COc1ccc(-c2nc(SCC(C)(CSc3nc4ccccc4o3)c3ccccc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: ZDYUQCJCAUIFOE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 593.77, ALogP 8.74, HBA 7, HBD 1, PSA 73.17, QED 0.15
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(CC2CCN(C3CCN(C(=O)c4ccc(F)c5ccccc45)CC3)CC2)cc1
InChIKey: WFRXSXBRCKAFNI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 555.74, ALogP 6.6, HBA 3, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cccc(Cl)c1
InChIKey: VOXCDGBLOPXWPI-ZJUUUORDSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 265.74, ALogP 1.88, HBA 1, HBD 2, PSA 81.47, QED 0.63
Compound (SMILES): CC(C)c1nc2ccccc2n1CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: BIJNOKASUUNVSL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 480.68, ALogP 8.18, HBA 4, HBD 1, PSA 46.5, QED 0.16
Compound (SMILES): CC1(C)[C@H](c2cc(Cl)cc(Cl)c2)[C@H]1n1ccc(N)n1
InChIKey: IMLHSANQBJTTLA-CHWSQXEVSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of sodium dependent recovery of pH following imposed acidosis in AP1 cell line expressing the human NHE-1 isoform.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.2, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.9
Compound (SMILES): CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: FNKVFLXYXZCKKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.69, ALogP 7.5, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): Cc1cc(Cl)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: DJPZZIPELMVWNS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 299.76, ALogP 3.79, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): CCCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: SJEIAAGTHRFNBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.58, ALogP 7.32, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): Cc1ccccc1CNC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: MMCLAFJWSPFWJN-KLJDGLGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 547.68, ALogP 2.93, HBA 6, HBD 4, PSA 118.97, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: ZSXXRDOSSHHHJO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.39, ALogP 2.8, HBA 5, HBD 1, PSA 89.54, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)COc2ccccc21
InChIKey: BLWJOUOTJGBSKF-CVEARBPZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Tested in vitro for inhibition of neutral endopeptidase (NEP)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 414.48, ALogP 1.77, HBA 5, HBD 3, PSA 95.94, QED 0.6
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3cc(CCC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: TYIAWFMECLEKKF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 493.36, ALogP 5.01, HBA 3, HBD 4, PSA 116.41, QED 0.29
Compound (SMILES): COc1ccc2ccc(=O)oc2c1CC=C(C)C
InChIKey: MBRLOUHOWLUMFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 244.29, ALogP 3.31, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): CC(C)NC(=O)c1ccc(C2(C3CCN(C4CCN(C(=O)c5ccccc5Cl)CC4)CC3)OCCO2)cc1
InChIKey: VISZQVDXLOBTNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against cloned human muscarinic acetylcholine receptor M2.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 540.1, ALogP 4.69, HBA 5, HBD 1, PSA 71.11, QED 0.58