lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: NIXUBIYUFHWFIC-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 400.5, ALogP 1.95, HBA 6, HBD 2, PSA 101.45, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIKey: RYAMDQKWNKKFHD-JXMROGBWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as hydrolysis of [14C]AEA to [14C]Ethanolamine incubated for 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: VSXMETRRPGNXGU-AILJCPQKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.65, ALogP 6.8, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: CPDDSZIDSJTTSS-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)NCc1ccccc1
InChIKey: CJJSLAZABBDCCM-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat brain.
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 767.88, ALogP 2.09, HBA 7, HBD 7, PSA 232.89, QED 0.06
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)OC
InChIKey: ZLRHNAHQIXSPTR-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat brain.
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 692.77, ALogP 0.95, HBA 8, HBD 6, PSA 230.09, QED 0.08
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OC)C1.O=C(O)C(=O)O
InChIKey: UCJWUWKRHRSREA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 28264.5 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.32, ALogP 2.19, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): c1cn2ccnc2c(N2CCNCC2)n1
InChIKey: NSHLOJVJEGEMSF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 203.25, ALogP 0.14, HBA 5, HBD 1, PSA 45.46, QED 0.72
Compound (SMILES): CC(C)COc1ccc2nc(N)nc(N)c2c1Sc1ccc(C(C)(C)C)cc1
InChIKey: WOPRRSHZEFGSJJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.56, ALogP 5.28, HBA 6, HBD 2, PSA 87.05, QED 0.61
Compound (SMILES): CCOc1ccc2nc(N)nc(N)c2c1Sc1ccc(C(C)(C)C)cc1
InChIKey: RFTIUPXCCSMUID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 368.51, ALogP 4.64, HBA 6, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(C4CCCCC4)cc3)cccc2n1
InChIKey: SSOHVGQVOVPALY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.49, ALogP 4.99, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: LBNFBCCBSPSGGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.43, ALogP 4.58, HBA 3, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): Nc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: CITJDWIHQHOAFD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.45, ALogP 2.03, HBA 6, HBD 2, PSA 101.45, QED 0.62
Compound (SMILES): COCCNc1nccc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1
InChIKey: RZIZVFSDAXOWLW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 595.79, ALogP 6.92, HBA 7, HBD 3, PSA 101.31, QED 0.15
Compound (SMILES): C=C(c1ccc(C)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: YEMPBSWFUWVNMI-LZWOXQAQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 303.36, ALogP 2.08, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): C=C(c1cccc(OCCC(c2ccccc2)c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: LFQQIVJDNINBGI-GKRYNVPLSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 210.3 nM (pChEMBL 6.679999828338623)
Descriptors: MW 485.58, ALogP 5.06, HBA 4, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): CCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: QYNGEGPYZQDJLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 748.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 329.48, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C\C(=O)O
InChIKey: JEBHVXKBUHTWTE-KBSWASSOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for binding affinity against Cholecystokinin type B receptor on guinea pig cortex in experiment 2
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 690.75, ALogP 1.03, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCC(c2ccccc2)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OSKAUUHELWXKCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 2573.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 411.55, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(Sc2c(C#N)ccc3nc(N)nc(N)c23)cc1
InChIKey: BLDMXLOPWFCNKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 349.46, ALogP 4.11, HBA 6, HBD 2, PSA 101.61, QED 0.72
Compound (SMILES): CCC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: HXDHEULRTMAZGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 338.48, ALogP 4.63, HBA 5, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: JLNLRZPQHZYRIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 406.45, ALogP 4.75, HBA 3, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CC(C)c1ccc(NC(=S)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: ICQKSTDPWZOJHB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 408.49, ALogP 4.74, HBA 3, HBD 1, PSA 31.4, QED 0.74
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CNc4ncccn4)cc3)o1)C(C)(C)CCC2(C)C
InChIKey: BWHICKVEBDPGMZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 522.69, ALogP 6.86, HBA 5, HBD 2, PSA 80.05, QED 0.26
Compound (SMILES): C=C(c1cccc(OCCc2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: IJXCCPJHVTWNTJ-VWPQPMDRSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 395.46, ALogP 3.08, HBA 4, HBD 3, PSA 95.86, QED 0.6
Compound (SMILES): C=C(c1ccc(OCCCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: KXBXJQAOMRSKAY-JZXOWHBKSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 347.41, ALogP 2.64, HBA 4, HBD 3, PSA 95.86, QED 0.59
Compound (SMILES): C=C(c1cccc(OCCCC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: CYPZJEWCPNTBLO-JZXOWHBKSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 347.41, ALogP 2.64, HBA 4, HBD 3, PSA 95.86, QED 0.59
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: SEKPGYNINLEQAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 2162.1 nM (pChEMBL 5.670000076293945)
Descriptors: MW 363.5, ALogP 4.73, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC(c2ccccc2)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: UQLPHQTVCDGSMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.55, ALogP 5.4, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)cc2)C1.O=C(O)C(=O)O
InChIKey: WWXXBKMUWRZJRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 38484 nM (pChEMBL 4.420000076293945)
Descriptors: MW 365.47, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccc(C)cc2)C1.O=C(O)C(=O)O
InChIKey: DIINCAPSZJSTCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 956.4 nM (pChEMBL 6.019999980926514)
Descriptors: MW 349.47, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: YTDGVNHOHLEJNG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 310.43, ALogP 4.07, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1
InChIKey: HEIOPGPLZVQXDP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 349.44, ALogP 3.43, HBA 4, HBD 1, PSA 72.26, QED 0.92
Compound (SMILES): CC1=C(C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: RPQYCEYLWVFLBS-FUJBVNLPSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P62965
Assay: Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding protein (CRABP) type 1
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 272.39, ALogP 4.97, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): COc1ccccc1[C@@H]1CC[C@@]2(CCCN[C@H]2c2ccccc2)N1
InChIKey: LKTJRLOXOYSXCH-SESVDKBCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [125I]Bolton-Hunter SP.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.98, HBA 3, HBD 2, PSA 33.29, QED 0.9
Compound (SMILES): COc1ccccc1[C@@H]1CC[C@@]2(CCCN[C@H]2c2ccccc2)NC1
InChIKey: BLYHUYRAYMAUST-BVYCBKJFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [125I]Bolton-Hunter SP.
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.48, ALogP 4.03, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ADFBVAUNEXEYJP-KHVQSSSXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1106.27
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N
InChIKey: OGFFQKVUKZRKOO-BNXKOEPGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 663.78, ALogP 0.73, HBA 7, HBD 7, PSA 229.81, QED 0.1
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: BINQUROWAKHZJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 243.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 335.45, ALogP 3.95, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): S=C(SSC(=S)N1CCOCC1)N1CCOCC1
InChIKey: KKVYOWPPMNSLCP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 324.52, ALogP 1.6, HBA 6, HBD 0, PSA 24.94, QED 0.49
Compound (SMILES): S=C(SSC(=S)N1CCCCC1)N1CCCCC1
InChIKey: KNBRWWCHBRQLNY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.57, ALogP 3.91, HBA 4, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WWFGVTCZQZISDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from GnRHR F272L mutant expressed in COS7 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 636.72, ALogP 6.8, HBA 7, HBD 1, PSA 76.34, QED 0.19
Compound (SMILES): O=C(CCCN1CCOCC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IXCRAIPNQOAOGF-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 583.57, ALogP 5.55, HBA 4, HBD 2, PSA 74.43, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: BIHPYGVYKSQDLA-SQJMNOBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition constant (Ki) against human Coagulation factor X was determined
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 533.65, ALogP 2.51, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): C=C(c1ccc(-c2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: JVXCQGLEUCUEQT-NSHGMRRFSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 351.4, ALogP 3.13, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): C=C(c1cccc(-c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: IMXVNEJUSJQSBB-NSHGMRRFSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 351.4, ALogP 3.13, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: FZCNLBNYMINNCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1480.7 nM (pChEMBL 5.829999923706055)
Descriptors: MW 335.45, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC
InChIKey: RVDPZIJSKACWLV-LJWNLINESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 648.76, ALogP 1.79, HBA 6, HBD 6, PSA 203.79, QED 0.12
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C
InChIKey: ICHGJOCWGRTROB-ORYMTKCHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membranes.
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 763.89, ALogP 2.3, HBA 8, HBD 7, PSA 242.12, QED 0.09
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)Oc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: RDNBKWZNJOENSF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 14598.2 nM (pChEMBL 4.840000152587891)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): C=C(c1cccc(OCCC(c2ccccc2)c2ccccc2)c1)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: LFQQIVJDNINBGI-YCVJPRETSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Inhibition of [3H]kainate binding at rat forebrain ionotropic glutamate receptor kainate 2
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 485.58, ALogP 5.06, HBA 4, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC(C)C)C1.O=C(O)C(=O)O
InChIKey: XDJKUYGHZCAUNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1248.2 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.4, ALogP 3.22, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1
InChIKey: DPSJSZQSAMCEEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 371.57, ALogP 5.85, HBA 3, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)Oc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: RJTFLNTYBWZYMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 954.3 nM (pChEMBL 6.019999980926514)
Descriptors: MW 307.39, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1cccc(C)c1
InChIKey: SHKXZHVNPHEEQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibiting activity of the compound was determined against bovine Monoamine oxidase A
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ccnc(NC[C@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: OOIJQVADMZQMAU-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: FSEPICGAYWCPQD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: The compound was tested for Butyrylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.37, ALogP 5.33, HBA 3, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)F)CC2)cc1
InChIKey: RRSHKUSSAKPLOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 374.44, ALogP 4.5, HBA 3, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: DNOKLFORSDRELW-GQZMCTKHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 745.88, ALogP -0.44, HBA 8, HBD 9, PSA 259.5, QED 0.12
Compound (SMILES): CC(C)C[C@@H]1CN(C)[C@@H](CC2CCCCC2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: KVOAGVAUQSOQCX-OKIYNYSVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 799.03, ALogP 2.99, HBA 7, HBD 7, PSA 207.62, QED 0.15
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: UWYANTZRSJRLJO-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): NC(=O)C(=O)c1c(C2CC2)c(Cc2ccccc2-c2ccccc2)n2cccc(OCC(=O)O)c12
InChIKey: IXPNKTCIAAESNI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.51, ALogP 4.21, HBA 5, HBD 2, PSA 111.1, QED 0.28
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CCC(=O)NCc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: RFNRRPMEWYLPBS-PKQGBPMKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 850.03, ALogP 1.78, HBA 8, HBD 9, PSA 245.51, QED 0.09
Compound (SMILES): CN1CC(=O)N2c3ccccc3CC2C1=O
InChIKey: CZWSUGNXRDLMTC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 0.42, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COCCCNc1ccnc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1
InChIKey: UVPPLEVRHDOMOU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 609.82, ALogP 7.31, HBA 7, HBD 3, PSA 101.31, QED 0.14
Compound (SMILES): CC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: BYHSFJNWVLBCIM-YTYRTVNFSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P62965
Assay: Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding protein (CRABP) type 1
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(=O)ON(C(C)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GWYBSWWLKXEDLB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.71, ALogP 1.36, HBA 5, HBD 0, PSA 80.75, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CC2CCCCC2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: YMJSHBCDXDDCQD-GPGBMJNMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 785, ALogP 2.65, HBA 7, HBD 8, PSA 216.41, QED 0.15
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc(C(F)(F)F)c1
InChIKey: NJPROSWBIXBLCH-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.4, ALogP 3.24, HBA 5, HBD 2, PSA 111.1, QED 0.41
Compound (SMILES): CN1C(=O)c2cc3ccccc3n2C(=O)C1SSCc1ccccc1
InChIKey: WKLCOGRHVUZWEH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 4.27, HBA 5, HBD 0, PSA 42.31, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CNc4nccc(NCC5CCCO5)n4)cc3)o1)C(C)(C)CCC2(C)C
InChIKey: GSGVGURZTOYHSG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): COc1cccc2c1cc1n2C(=O)C(SSCc2ccccc2)N(C)C1=O
InChIKey: LHSHXLIQINTOOF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.51, ALogP 4.28, HBA 6, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): CC(=C\C=C\C(C)=C\C(=O)O)/C=C1/C=CCCC1
InChIKey: KGGAJOWMYFTOQC-FMCGOZDLSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P62965
Assay: Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding protein (CRABP) type 1
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 244.33, ALogP 4.19, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): N[C@@H](Cn1nc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: ZNCDBRBMBIJVRT-REOHCLBHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 2 expressed in HEK293 cells
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 279.05, ALogP -1.89, HBA 6, HBD 3, PSA 131.07, QED 0.59
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4ncccn4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: NWKCNBINZUQFQQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity towards rat gonadotropin-releasing hormone receptor
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 528.74, ALogP 6.97, HBA 5, HBD 2, PSA 80.05, QED 0.33
Compound (SMILES): CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
InChIKey: FIVPIPIDMRVLAY-RBJBARPLSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.4, ALogP -0.3, HBA 6, HBD 2, PSA 81.08, QED 0.64
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1C/C=C/c1ccccc1
InChIKey: LXCBFDIZFWLUII-YRNVUSSQSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.47, ALogP 2.98, HBA 6, HBD 1, PSA 100.1, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: MPOHEQSOBJCGJV-MVRFFPEUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1669.95
Compound (SMILES): COc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: MCBGVICRZDZRGI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.47, ALogP 3.34, HBA 6, HBD 2, PSA 120.33, QED 0.29
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(C(F)(F)F)c1)CCC2
InChIKey: NCZWWSWZQAWLGR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: The compound was tested for Butyrylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.92, ALogP 5.7, HBA 3, HBD 1, PSA 34.03, QED 0.59
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1cccc(Cl)c1)CCC2
InChIKey: GDVFHFMHDFUEFD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: The compound was tested for Butyrylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 23810 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.92, ALogP 4.68, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccccc1Cl)CCC2
InChIKey: JIEGOIANEFFTCT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: The compound was tested for Butyrylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.92, ALogP 4.68, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)N(CCCCO)c3ccnn3-c3ccccc3)cc2)c1
InChIKey: VDHXMGDNYPADGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.56, ALogP 4.42, HBA 7, HBD 1, PSA 118.57, QED 0.2
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)N(CCO)c3ccnn3-c3ccccc3)cc2)c1
InChIKey: YWRAQPIZHMBUOY-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.5, ALogP 3.64, HBA 7, HBD 1, PSA 118.57, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: PZKFCRKTLSODBO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro inhibitory concentration against Adenosine kinase in cycstolic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.49, ALogP 2.33, HBA 7, HBD 1, PSA 80.4, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1
InChIKey: KRHPBWNETCEFGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 327.41, ALogP 3.01, HBA 4, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): CCCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: KDDRREHYUIWXQV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: The compound was tested for Butyrylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.33, ALogP 4.77, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C
InChIKey: FRPRNNRJTCONEC-NYVOZVTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition against delta-opioid receptor using [3H]DPDPE radioligand.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C
InChIKey: FRPRNNRJTCONEC-VLCRHTCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition against delta-opioid receptor using [3H]DPDPE radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)N(CCCO)c3ccnn3-c3ccccc3)cc2)c1
InChIKey: OWBVFVPKTLCULA-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.53, ALogP 4.03, HBA 7, HBD 1, PSA 118.57, QED 0.29
Compound (SMILES): Nc1cccc(-c2ccc(S(=O)(=O)N(CCCO)c3ccnn3-c3ccccc3)cc2)c1
InChIKey: HZQQKPOAORIYIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.55, ALogP 3.7, HBA 6, HBD 2, PSA 101.45, QED 0.4
Compound (SMILES): N[C@@H](Cn1nc(Cl)c(=O)[nH]c1=O)C(=O)O
InChIKey: UBGQQPPNOYSQQD-REOHCLBHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 2 expressed in HEK293 cells
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 234.6, ALogP -2, HBA 6, HBD 3, PSA 131.07, QED 0.55
Compound (SMILES): CCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: MFVUNOMUMRZZRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.46, ALogP 3.79, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): C=CCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccnn2-c2ccccc2)cc1
InChIKey: UGYNCIUGKJJUTN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C19 expressed in yeast strain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.55, ALogP 5, HBA 4, HBD 0, PSA 55.2, QED 0.37
Compound (SMILES): C=CCc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1
InChIKey: GAGXHBRIMKMDCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.43, HBA 4, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): Cc1nn(C[C@H](N)C(=O)O)c(=O)[nH]c1=O
InChIKey: SNQRPZWKEMQXLW-BYPYZUCNSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 2 expressed in HEK293 cells
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 214.18, ALogP -2.35, HBA 6, HBD 3, PSA 131.07, QED 0.52
Compound (SMILES): N[C@@H](Cn1ncc(=O)[nH]c1=O)C(=O)O
InChIKey: YUUMCVSQULVXBC-VKHMYHEASA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 2 expressed in HEK293 cells
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 200.15, ALogP -2.66, HBA 6, HBD 3, PSA 131.07, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: FRJFUSURQSFWDX-VPTYZSTFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 829.02, ALogP 3.08, HBA 7, HBD 8, PSA 216.41, QED 0.1
Compound (SMILES): N[C@@H](Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)C(=O)O
InChIKey: IEBVITXSHAFLJR-VKHMYHEASA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 2 expressed in HEK293 cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 244.16, ALogP -2.14, HBA 7, HBD 3, PSA 161.32, QED 0.4
Compound (SMILES): N[C@@H](Cn1nc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: PPGDECVBLABBED-REOHCLBHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 2 expressed in HEK293 cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 326.05, ALogP -2.05, HBA 6, HBD 3, PSA 131.07, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: YMIKUHVSRFHPOP-YRNVUSSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 274.37, ALogP 4.47, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CC(C)CCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ONNFKCYTAUOSTA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 384.51, ALogP 3.7, HBA 5, HBD 1, PSA 81.22, QED 0.63
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 2 expressed in HEK293 cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(O)cc1)CCC2
InChIKey: KWEZMHIIEJQCJR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: The compound was tested for Butyrylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.48, ALogP 3.73, HBA 4, HBD 2, PSA 54.26, QED 0.78
Compound (SMILES): CC(C)N(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: XBGCSAANSNGXGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.45, ALogP 3.06, HBA 5, HBD 1, PSA 81.22, QED 0.71
Compound (SMILES): OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: QHSMEGADRFZVNE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Binding affinity for Cytochrome P450 3A4; Range = 1-10 uM
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.77, ALogP 3.51, HBA 4, HBD 1, PSA 50.41, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: PIFUHBCTWDDLGY-WEVVVXLNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.3, ALogP 4.31, HBA 3, HBD 0, PSA 56.03, QED 0.53
Compound (SMILES): C=CCc1ccc(S(=O)(=O)N(CCCO)c2ccnn2-c2ccccc2)cc1
InChIKey: HEXQQYAWGOWNGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.5, ALogP 3.18, HBA 5, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): C[C@@H](NC(=O)C[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3)C(=O)O
InChIKey: WXHYEGIBJUBXKC-UOIQZMMFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type A receptor binding sites on guinea pig-pancreatic cells
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 623.79, ALogP 4.67, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): O=C(O)CNC(=O)[C@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3
InChIKey: KQHBUVQAEHYALW-JNNBLTPJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type A receptor binding sites on guinea pig-pancreatic cells
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 595.74, ALogP 3.89, HBA 4, HBD 3, PSA 115.81, QED 0.45