lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(Cl)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: JIQCVGFMGZHWIV-OFSTUUFMSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 524.11, ALogP 1.75, HBA 6, HBD 4, PSA 141.99, QED 0.35
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: INAZVWBRJGRCOZ-SUDDYEEOSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 525.64, ALogP 1.37, HBA 6, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: YUGKWLQELYTPLI-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 525.64, ALogP 1.37, HBA 6, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2c(F)cccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: HYXGRDLDABFCSX-BAFOMCTESA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 525.64, ALogP 1.37, HBA 6, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)cc(F)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: BZWPRNKJPLXTHQ-OFSTUUFMSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 525.64, ALogP 1.37, HBA 6, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: WSEBZRDDOUOXOY-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542.1, ALogP 1.88, HBA 6, HBD 4, PSA 141.99, QED 0.34
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(Cl)ccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: GZBNKBFMHIJJJP-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 558.55, ALogP 2.4, HBA 6, HBD 4, PSA 141.99, QED 0.33
Compound (SMILES): FC1(F)CCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)CC1
InChIKey: ZXSYUOXJWQFKBR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 371.5, ALogP 3.23, HBA 6, HBD 0, PSA 35.5, QED 0.82
Compound (SMILES): c1ccc(C2CCCN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)C2)cc1
InChIKey: UKXQJJDASUHIPZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 411.62, ALogP 4.38, HBA 6, HBD 0, PSA 35.5, QED 0.75
Compound (SMILES): COC1CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: IJQMPJJDNNFMLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 365.55, ALogP 2.61, HBA 7, HBD 0, PSA 44.73, QED 0.82
Compound (SMILES): OC1CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: LSGIMSTZCFZIKC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 351.52, ALogP 1.95, HBA 7, HBD 1, PSA 55.73, QED 0.9
Compound (SMILES): FC1CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: UUFSQJFGDUISMZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 353.51, ALogP 2.93, HBA 6, HBD 0, PSA 35.5, QED 0.83
Compound (SMILES): CC1CN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)CC(C)O1
InChIKey: BPOGPSWQWXFRCB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 365.55, ALogP 2.61, HBA 7, HBD 0, PSA 44.73, QED 0.82
Compound (SMILES): C1=C(c2ccccn2)CN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)CC1
InChIKey: LCTRTTFIEYYPEI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.59, ALogP 3.68, HBA 7, HBD 0, PSA 48.39, QED 0.77
Compound (SMILES): C1=C(c2ncccn2)CN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)CC1
InChIKey: YOXJNCOFPRKZNF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.58, ALogP 3.08, HBA 8, HBD 0, PSA 61.28, QED 0.77
Compound (SMILES): C1=C(c2ccccn2)CCCN1c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: KGTSVLOKRNDHFU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.59, ALogP 4.03, HBA 7, HBD 0, PSA 48.39, QED 0.76
Compound (SMILES): COC1(c2ccccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: MMDISRMOZJISAM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.63, ALogP 3.53, HBA 8, HBD 0, PSA 57.62, QED 0.7
Compound (SMILES): OC1(c2ccccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: GJPYKVNDRRCAEC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.61, ALogP 2.88, HBA 8, HBD 1, PSA 68.62, QED 0.8
Compound (SMILES): FC1(c2ccccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: GEJRQPROBMDGHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 430.6, ALogP 3.85, HBA 7, HBD 0, PSA 48.39, QED 0.73
Compound (SMILES): OC1(c2ncccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: WVCQFPYIAZALNI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.59, ALogP 2.27, HBA 9, HBD 1, PSA 81.51, QED 0.79
Compound (SMILES): c1ccc(C2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)nc1
InChIKey: KLHCFRHKLZKQGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 414.58, ALogP 2.97, HBA 8, HBD 0, PSA 57.62, QED 0.76
Compound (SMILES): c1cnc(C2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)cn1
InChIKey: KMZJXYXFZMVEKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.57, ALogP 2.36, HBA 9, HBD 0, PSA 70.51, QED 0.75
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1C
InChIKey: OAAMFTHKHYYBET-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.48, ALogP 5.88, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): COc1ccc(-c2c(C)cccc2C)cc1COc1ccc(CCC(=O)O)cc1
InChIKey: FGBYTZIRKQLDCG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): COc1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(-c2c(C)cccc2C)c1
InChIKey: UHEOBHVHLOPVHH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.47, ALogP 5.71, HBA 3, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): COc1ccc(COc2ccc(CCC(=O)O)cc2)cc1-c1c(C)cccc1C
InChIKey: UPBPSBBTUATBGY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 390.48, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): COc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)cc3)c2)c(C)c1
InChIKey: GQWOJXRJEJRHJG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 390.48, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): Cc1cc(OCC2CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: IHBBHILGMLKXMF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 430.54, ALogP 6.36, HBA 3, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: LQOMYZIIIPFSQJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 466.58, ALogP 7.15, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)cc3)c2)c(C)c1
InChIKey: PUPNGJYIVSCDQT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 448.56, ALogP 5.98, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: MZINVQIEUWFFRN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 466.55, ALogP 6.12, HBA 4, HBD 1, PSA 64.99, QED 0.33
Compound (SMILES): Cc1cc(OC2CCOCC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: GEPQQXLIIGVLQN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 478.56, ALogP 6.26, HBA 4, HBD 1, PSA 64.99, QED 0.39
Compound (SMILES): Cc1cccc(Oc2cc(C)c(-c3cccc(COc4ccc(CCC(=O)O)c(F)c4)c3)c(C)c2)n1.Cl
InChIKey: UKMAWYUXYLLGDA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 485.56, ALogP 7.2, HBA 4, HBD 1, PSA 68.65, QED 0.27
Compound (SMILES): Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: FKCANYSFMNFPSV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 519.61, ALogP 6.1, HBA 4, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): CCS(=O)(=O)CCOc1cc(C)c(-c2cccc(COc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: HUBPXUHEJRXYHI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 514.62, ALogP 5.52, HBA 5, HBD 1, PSA 89.9, QED 0.34
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: FLIPR functional assay (Ca influx activity of CHO cells)
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 526.63, ALogP 5.66, HBA 5, HBD 1, PSA 89.9, QED 0.39
Compound (SMILES): Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: QJNHMSLLXLIZSI-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 556.65, ALogP 5.02, HBA 6, HBD 2, PSA 110.13, QED 0.36
Compound (SMILES): CCS(=O)(=O)CCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: SKWXNIRDMNJQTJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 513.63, ALogP 5.55, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: JPWZYPXRWUGUJZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 525.64, ALogP 5.69, HBA 5, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: AFHOJMBCVQFAGV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 555.67, ALogP 5.06, HBA 6, HBD 3, PSA 112.93, QED 0.32
Compound (SMILES): CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2)c(C)c1.Cl
InChIKey: VIGZKOVIECVYOJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 465.57, ALogP 6.15, HBA 4, HBD 2, PSA 67.79, QED 0.31
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccccc4)nc23)cc1
InChIKey: JLMLOAXSQPVMKQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.54, ALogP 3.36, HBA 5, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1
InChIKey: OFTLPBYNGGRVQM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 467.53, ALogP 3.5, HBA 5, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4F)nc23)cc1
InChIKey: GOOXERMRDZVNAO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 485.52, ALogP 3.64, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)cc1
InChIKey: PQCORBHAPGUMBJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.57, ALogP 3.42, HBA 6, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1
InChIKey: WYQFGFSCDJKYOY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.57, ALogP 3.42, HBA 6, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccoc4)nc23)cc1
InChIKey: NSSKRYTXKRSSHN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.5, ALogP 2.95, HBA 6, HBD 3, PSA 129.98, QED 0.39
Compound (SMILES): O=C(NCCc1ccc(F)nc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: RLAJRJVJYYEHDB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.37, ALogP 3.27, HBA 4, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: DYEDOXXZFLAMCF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 333.33, ALogP 3.41, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): O=C(NCCCc1ccc(Cl)nc1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: PRMIUWPTXICFLU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.85, ALogP 4.18, HBA 4, HBD 2, PSA 83.56, QED 0.37
Compound (SMILES): O=C(NCCc1cccc(O)c1)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: UJQFOUYJDYVEIK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.39, ALogP 3.44, HBA 4, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1
InChIKey: DRCCBKPDCHOIJO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.5, ALogP 3.11, HBA 5, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cc1
InChIKey: FXRDEIDYLHYPRU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.54, ALogP 2.95, HBA 5, HBD 3, PSA 120.08, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccc(Cl)cc4)nc23)cc1
InChIKey: GNCHZTYUIQUKNM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.95, ALogP 3.62, HBA 5, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccoc4)nc23)cc1
InChIKey: VKSFGYPSXMVOKE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.47, ALogP 2.56, HBA 6, HBD 3, PSA 129.98, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4cccs4)nc23)cc1
InChIKey: OALFZNFPYZQTDF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.54, ALogP 3.03, HBA 6, HBD 3, PSA 116.84, QED 0.41
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccsc4)nc23)cc1
InChIKey: GCZGDGYVEBPMFG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 470.58, ALogP 2.88, HBA 6, HBD 3, PSA 120.08, QED 0.37
Compound (SMILES): O=C(NCCc1cccnc1Cl)c1ccnc2[nH]c(-c3ccoc3)nc12
InChIKey: XATTWOQASIHXNV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.8, ALogP 3.24, HBA 5, HBD 2, PSA 96.7, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)c1ccnc2[nH]c(-c3ccsc3)nc12
InChIKey: NMYRPXBRICOTPO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.37, ALogP 3.33, HBA 5, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): Cc1ccncc1NC(=O)c1ccnc2[nH]c(N3CCC(c4ccccc4)C3)nc12
InChIKey: QQYKOWGBNFEJPJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.47, ALogP 3.91, HBA 5, HBD 2, PSA 86.8, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(-c2nc3c(C(=O)Nc4cnccc4C)ccnc3[nH]2)cc1
InChIKey: ONYBQVLTXXOZFO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.49, ALogP 4.43, HBA 5, HBD 2, PSA 86.8, QED 0.5
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: IYDOPXDHGIQJRR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.35, ALogP 3.42, HBA 5, HBD 2, PSA 92.79, QED 0.58
Compound (SMILES): CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: KONUVNNRPCDKBD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 377.38, ALogP 3.81, HBA 5, HBD 2, PSA 92.79, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc3[nH]c(-c4ccc(F)cc4)nc23)cn1
InChIKey: YETNXCCQDPJOKQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.35, ALogP 3.72, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccnc3)nc12
InChIKey: AWRGNBUVZZRABP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 360.38, ALogP 3.07, HBA 6, HBD 2, PSA 105.68, QED 0.57
Compound (SMILES): CCOc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccc(OC)c3)nc12
InChIKey: QXCOTWZYCWZZEI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.42, ALogP 3.68, HBA 6, HBD 2, PSA 102.02, QED 0.52
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3cccc(Cl)c3)nc12
InChIKey: INWNNIGJNOJZRV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.81, ALogP 3.93, HBA 5, HBD 2, PSA 92.79, QED 0.56
Compound (SMILES): COc1ccncc1NC(=O)c1ccnc2[nH]c(-c3ccncc3)nc12
InChIKey: RJGAYKSLCQDHAB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B in human Rd cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.35, ALogP 2.68, HBA 6, HBD 2, PSA 105.68, QED 0.59
Compound (SMILES): COc1ccc(Cl)c(N2CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1.O=C(O)/C=C/C(=O)O
InChIKey: VPUWMBDWXWIPIU-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 554.13, ALogP 1.75, HBA 7, HBD 4, PSA 151.22, QED 0.31
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: JKSLKGJDFLNFHJ-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.08, ALogP 3.03, HBA 5, HBD 3, PSA 98.9, QED 0.42
Compound (SMILES): CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: KAQPYPBNPFWHFT-DCGQZLNUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.11, ALogP 3.28, HBA 5, HBD 3, PSA 98.9, QED 0.44
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1CCCCC1.O=C(O)/C=C/C(=O)O
InChIKey: CFGYNPSLZRZQKA-YGQSSHESSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.12, ALogP 3.57, HBA 5, HBD 3, PSA 98.9, QED 0.48
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: NFMHTCYEKYYWDD-ZOEOTTPFSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.07, ALogP 3.17, HBA 5, HBD 3, PSA 98.9, QED 0.41
Compound (SMILES): CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: GBQTYXYCDUOWOE-FNYGBHJLSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 513.1, ALogP 3.42, HBA 5, HBD 3, PSA 98.9, QED 0.42
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(=O)NC1CCCCC1.O=C(O)/C=C/C(=O)O
InChIKey: WUXBNZQHNOICEA-YGQSSHESSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.11, ALogP 3.71, HBA 5, HBD 3, PSA 98.9, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1)NO
InChIKey: NBHWQUHEYOFBKG-VQHVLOKHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.38, ALogP 2.4, HBA 5, HBD 2, PSA 88.4, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3cc(/C=C/C(=O)NO)ccc32)cc1
InChIKey: PXXQNLGVMOAXCB-YCRREMRBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay
Measurement: IC50 = 361.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 372.4, ALogP 2.41, HBA 6, HBD 2, PSA 97.63, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3cc(/C=C/C(=O)NO)ccc32)cc1OC
InChIKey: WFODACKMLVBMPT-XBXARRHUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 402.43, ALogP 2.41, HBA 7, HBD 2, PSA 106.86, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc(F)cc2)c1)NO
InChIKey: FUUWQMNGOYFALL-KRXBUXKQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay
Measurement: IC50 = 199.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.37, ALogP 2.54, HBA 5, HBD 2, PSA 88.4, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1)NO
InChIKey: KAFPWADPNJMVFZ-KRXBUXKQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay
Measurement: IC50 = 189.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 387.37, ALogP 2.31, HBA 7, HBD 2, PSA 131.54, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc2c(ccn2Cc2ccccc2)c1)NO
InChIKey: YQLQCIOXDXYBHW-VQHVLOKHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay
Measurement: IC50 = 381.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 292.34, ALogP 3.21, HBA 3, HBD 2, PSA 54.26, QED 0.44
Compound (SMILES): COc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LZVJWIFSOVTGTK-BOSLPAGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 430.64, ALogP 6.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: ZPCWMLZBHFMKBB-WIIGKZCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.64, ALogP 6.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: QYVVCFMMYFTOBF-WIIGKZCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.64, ALogP 6.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): Clc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: BBYKCBUNRNWVLP-KJYTXNCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 435.06, ALogP 6.81, HBA 2, HBD 1, PSA 15.27, QED 0.56
Compound (SMILES): c1cc2c(cc1CNc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)OCO2
InChIKey: JSKRFEDZROYDSL-IHTKTJBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 444.62, ALogP 5.89, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): COc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: QHXYHTCZILAGEI-DKRHUIDYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 416.61, ALogP 5.78, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)c1
InChIKey: VADMXSBIVTVLGD-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.61, ALogP 5.78, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): c1cc2c(cc1CNc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CC1)CC4)OCO2
InChIKey: KSWCUTKFCRESFR-KSCKTEMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 430.59, ALogP 5.5, HBA 4, HBD 1, PSA 33.73, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: ZONATBMJYVOZDG-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 445.61, ALogP 6.07, HBA 4, HBD 1, PSA 58.41, QED 0.43
Compound (SMILES): Oc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ORKGKDBXZFOPEH-DKRHUIDYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Oc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: SICNKSFIKGNNPV-KJYTXNCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Oc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: QYMIRKJXTGMTBG-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Oc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: QSRWHYLXJPFUJI-VXQMPNGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.58, ALogP 5.47, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): Oc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)c1
InChIKey: AKXJCYPYNHMHEQ-WYMJOSIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 402.58, ALogP 5.47, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): Oc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: JAMOJAWCNGJKHW-WYMJOSIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 402.58, ALogP 5.47, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NCc2cccc(O)c2)cc13
InChIKey: PIWYCCOPQBGXEH-QPTUXGOLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 362.52, ALogP 4.69, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): COc1ccccc1CN(C)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LZDWRTMQEQSFMP-CVXIRMMQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 444.66, ALogP 6.19, HBA 3, HBD 0, PSA 15.71, QED 0.53
Compound (SMILES): COc1cccc(CN(C)c2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: APBMIJVTKUYZCN-GNSPLJBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.66, ALogP 6.19, HBA 3, HBD 0, PSA 15.71, QED 0.53
Compound (SMILES): COc1ccc(CN(C)c2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: JOTZGJSSBBITIX-GNSPLJBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 444.66, ALogP 6.19, HBA 3, HBD 0, PSA 15.71, QED 0.53
Compound (SMILES): CN(Cc1ccc(Cl)cc1)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ZTOGMMJUJDWAOF-WIIGKZCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 449.08, ALogP 6.83, HBA 2, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): CN(Cc1cccc(O)c1)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: UADHANNMPIDBKW-WIIGKZCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.64, ALogP 5.89, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): CN(Cc1ccc(O)cc1)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: STDNQQBEKZLXJQ-WIIGKZCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 430.64, ALogP 5.89, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): Oc1cccc(CNc2ccc3c(c2)C[C@@H]2[C@@H]4CCCC[C@]34CCN2CC2CC2)c1
InChIKey: VECQTGURHWEJHQ-VJGNERBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 402.58, ALogP 5.47, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): COc1ccccc1CNc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: NIATYPLIPFEVOD-VWRKGXFCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 404.51, ALogP 3.11, HBA 5, HBD 2, PSA 53.96, QED 0.77
Compound (SMILES): COc1cccc(CNc2ccc3c4c2O[C@H]2[C@@H](O)C=C[C@H]5[C@@H](C3)N(C)CC[C@@]452)c1
InChIKey: GAYRNSYZZYBBCJ-YXXKPLBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.51, ALogP 3.11, HBA 5, HBD 2, PSA 53.96, QED 0.77
Compound (SMILES): CN1CC[C@]23c4c5ccc(NCc6ccccc6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: HUZJHIOVMUYRMS-SDAQKBEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.48, ALogP 2.81, HBA 5, HBD 3, PSA 64.96, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(NCc6cccc(O)c6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: FJGKBJIDYMKFRE-UPQYSNQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 390.48, ALogP 2.81, HBA 5, HBD 3, PSA 64.96, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(NCc6ccc(O)cc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: HQYWOJDYXZKIOI-UPQYSNQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 390.48, ALogP 2.81, HBA 5, HBD 3, PSA 64.96, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1
InChIKey: HYMYAHJTTZILBA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 479.97, ALogP 5.14, HBA 7, HBD 3, PSA 101.3, QED 0.34