lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)Cn1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)cn1
InChIKey: AZZAPLDRNFVCMT-SYNHAJSKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 604.59, ALogP 3.63, HBA 8, HBD 3, PSA 119.47, QED 0.31
Compound (SMILES): CC(C)(C)Cc1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)no1
InChIKey: JMAIWRCWOGUIRQ-VOWSPCBNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 605.57, ALogP 3.96, HBA 8, HBD 3, PSA 127.68, QED 0.3
Compound (SMILES): CC(=O)c1c(O)c2ccccc2oc1=O
InChIKey: UTZHUXAPJIBIBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: VCLQAHLNTRBSNX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by flow cytometric analysis in presence of 50% human plasma
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: YMSMSUFAXNUPLK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by flow cytometric analysis in presence of 50% human plasma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: PCMUEDIHLGLRQZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells in presence of 0.5% human serum albumin
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 445.52, ALogP 4.09, HBA 6, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: WYTXJLWGOIYXTG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells in presence of 0.5% human serum albumin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 491.54, ALogP 4.76, HBA 6, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): CCCN1CCC(c2ccccc2)CC1
InChIKey: DIXPHRIXQYGPLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCN1CCC(c2ccc(Cl)cc2)CC1
InChIKey: VJMHFTWPTBTXRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]-Ro 41-1049 from MAO-A receptor in rat cerebral cortex
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 237.77, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCN1CCC(c2ccc(OC)cc2)CC1
InChIKey: OWRNMSLOWSHOPV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]-Ro 41-1049 from MAO-A receptor in rat cerebral cortex
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIKey: DTXBFSJBRGLOHO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.28, ALogP 2.59, HBA 5, HBD 5, PSA 149.21, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1cc(-c2ccc(OC3CCC3)cc2)ccn1)P(=O)(O)O
InChIKey: KOTCUKJFDSXHNS-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant N-terminal His6 tagged GGPPS expressed in Escherichia coli BL21 using FPP and [14C]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.29, ALogP 2.73, HBA 5, HBD 5, PSA 149.21, QED 0.43
Compound (SMILES): O=P(O)(O)C(Nc1cc(-c2ccc(OC3CCCC3)cc2)ccn1)P(=O)(O)O
InChIKey: ITFGTTSYKBYZIX-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant N-terminal His6 tagged GGPPS expressed in Escherichia coli BL21 using FPP and [14C]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.32, ALogP 3.12, HBA 5, HBD 5, PSA 149.21, QED 0.42
Compound (SMILES): Br.NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SVFJEQPYYYYTQB-LWHRXMGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in HN9.10 cells after 3 hrs by scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 586.69, ALogP 0.13, HBA 7, HBD 6, PSA 193.87, QED 0.17
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3535.6 nM (pChEMBL 5.449999809265137)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): COc1ccc(Cc2cccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: PCAUEUWLOMHNGF-VLQCVTHLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture simultaneously with BFC substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.43, ALogP 1.46, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): CCc1ccc(Cc2cccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: QFTZJLCYYMSCKG-TWGBQZSLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture simultaneously with BFC substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.46, ALogP 2.02, HBA 4, HBD 4, PSA 80.92, QED 0.66
Compound (SMILES): OC[C@H]1C[C@@H](c2cccc(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZXMWWEOFNKCIIA-LILXYRQWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture simultaneously with BFC substrate by fluorometric assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 368.47, ALogP 2.33, HBA 4, HBD 4, PSA 80.92, QED 0.65
Compound (SMILES): CCc1ccc(Cc2ccc(OC)c([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: RAYPQIFWKYQIKX-HTKBXHQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture simultaneously with BFC substrate by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.49, ALogP 2.03, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): CCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OODHRJXTEITBEQ-JQGGBATGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture simultaneously with BFC substrate by fluorometric assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 400.52, ALogP 2.42, HBA 5, HBD 4, PSA 90.15, QED 0.57
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIKey: WKVPTVMGLXDFTB-OTBWLPETSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture simultaneously with BFC substrate by fluorometric assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 416.51, ALogP 2.04, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): CCc1ccc(Cc2cc([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIKey: YBDASUYOOMCJRA-ASDZUOGYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mixture simultaneously with BFC substrate by fluorometric assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 432.51, ALogP 1.14, HBA 7, HBD 5, PSA 119.61, QED 0.45
Compound (SMILES): COC(=O)C1(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: VEBNYMXKXIIGFX-KBXRYBNXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 530.48, ALogP 1.12, HBA 12, HBD 6, PSA 200.28, QED 0.13
Compound (SMILES): COC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: MZNIJRAPCCELQX-HWKANZROSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 368.34, ALogP -0.56, HBA 9, HBD 5, PSA 153.75, QED 0.27
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: YAXTXMBBIHBGPZ-ZBBBDWFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 566.52, ALogP 2.95, HBA 12, HBD 5, PSA 189.28, QED 0.12
Compound (SMILES): CCCCOC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1
InChIKey: QWHMMEKTFNJGTI-GNBMGSNXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 14810 nM (pChEMBL 4.829999923706055)
Descriptors: MW 594.57, ALogP 4.03, HBA 11, HBD 6, PSA 200.28, QED 0.08
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)cc3)Oc3cc(O)c4c(c3[C@@]12O)O[C@H](c1ccc(O)cc1)CC4
InChIKey: KVPJDVHJFGPPAB-XOHQIPOJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 21240 nM (pChEMBL 4.670000076293945)
Descriptors: MW 542.5, ALogP 3.99, HBA 10, HBD 6, PSA 166.14, QED 0.22
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O
InChIKey: KJXSIXMJHKAJOD-HUUCEWRRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 28790 nM (pChEMBL 4.539999961853027)
Descriptors: MW 320.25, ALogP 0.89, HBA 8, HBD 6, PSA 147.68, QED 0.42
Compound (SMILES): CC(C)CC(=O)OC(C(=O)O)C(C)C
InChIKey: SOJFCTIYHPWXGZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 38150 nM (pChEMBL 4.420000076293945)
Descriptors: MW 202.25, ALogP 1.68, HBA 3, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CNC(=O)C(CCc1ccccc1)NC(=O)C(CC(=O)NO)CC(C)C
InChIKey: FQRZOEBSTPAQBJ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 363.46, ALogP 1.41, HBA 4, HBD 4, PSA 107.53, QED 0.37
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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.58, ALogP 2.97, HBA 8, HBD 0, PSA 57.62, QED 0.76
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1C
InChIKey: OAAMFTHKHYYBET-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.48, ALogP 5.88, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): COc1ccc(COc2ccc(CCC(=O)O)cc2)cc1-c1c(C)cccc1C
InChIKey: UPBPSBBTUATBGY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 32 nM (pChEMBL 7.5)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
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: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: GPCRScan assay: inhibition of Alpha1D
Measurement: Ki = 7519.69 nM (pChEMBL 5.119999885559082)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 99 nM (pChEMBL 7)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
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), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 465.57, ALogP 6.15, HBA 4, HBD 2, PSA 67.79, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1)NO
InChIKey: NBHWQUHEYOFBKG-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
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: 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 = 2.7 nM (pChEMBL 8.569999694824219)
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: 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 = 3.8 nM (pChEMBL 8.420000076293945)
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: 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 = 7.8 nM (pChEMBL 8.109999656677246)
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: 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 = 1.7 nM (pChEMBL 8.770000457763672)
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: 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 = 3.6 nM (pChEMBL 8.4399995803833)
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: 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 = 1.2 nM (pChEMBL 8.920000076293945)
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: 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 = 110 nM (pChEMBL 6.960000038146973)
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: 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 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 1.1 nM (pChEMBL 8.960000038146973)
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: 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 = 38 nM (pChEMBL 7.420000076293945)
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: 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 = 1.9 nM (pChEMBL 8.720000267028809)
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: 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 = 3.6 nM (pChEMBL 8.4399995803833)
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: 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 = 8.8 nM (pChEMBL 8.0600004196167)
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: 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 = 41 nM (pChEMBL 7.389999866485596)
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: 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 = 13 nM (pChEMBL 7.889999866485596)
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: 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 = 720 nM (pChEMBL 6.139999866485596)
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: 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 = 14 nM (pChEMBL 7.849999904632568)
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: 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 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: 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 = 9.5 nM (pChEMBL 8.020000457763672)
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: 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 = 26 nM (pChEMBL 7.579999923706055)
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: 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 = 17 nM (pChEMBL 7.769999980926514)
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: 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 = 3.2 nM (pChEMBL 8.489999771118164)
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: 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 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 404.51, ALogP 3.11, HBA 5, HBD 2, PSA 53.96, QED 0.77
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: 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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.48, ALogP 2.81, HBA 5, HBD 3, PSA 64.96, QED 0.7
Compound (SMILES): COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc4c(c2)CCC(C)(C)O4)C3)cc1
InChIKey: MJODGRKFDBUWCB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 464.61, ALogP 4.3, HBA 5, HBD 0, PSA 51.24, QED 0.64
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PDSP Secondary Binding target: ADRB2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): Cc1csc(N(C)C(=O)CSc2ccc(-c3ccccc3)nn2)n1
InChIKey: POKKSIROKFEGGD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.48, ALogP 3.66, HBA 6, HBD 0, PSA 58.98, QED 0.65
Compound (SMILES): Cc1csc(N(C(=O)C(C)Sc2ccc(-c3ccccc3)nn2)C2CC2)n1
InChIKey: PUVLCLUXGUVHNN-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X9
Assay: Antagonist activity at KCC2 expressed in human HEK293 cells assessed as decrease in Tl-stimulated fluorescence increase after 8 mins by fluorescence analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.54, ALogP 4.58, HBA 6, HBD 0, PSA 58.98, QED 0.57
Compound (SMILES): Cc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CC2)n1
InChIKey: DPONSKCACOZTGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.51, ALogP 4.2, HBA 6, HBD 0, PSA 58.98, QED 0.6
Compound (SMILES): CN(C)C1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: PRQMWOGCLLGXFR-ZROIWOOFSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 317.41, ALogP 2.15, HBA 5, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: NLBKERHFPOFITH-OJNRTJSBSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 389.48, ALogP 3.11, HBA 6, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2N2CCNCC2)S1
InChIKey: OOYZNZPKFQSWHZ-XFXZXTDPSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 289.36, ALogP 1.42, HBA 5, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): N[C@H]1CCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: OINUTZGUCFIHAF-BZPKPHBRSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 289.36, ALogP 1.55, HBA 5, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): N[C@H]1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: NJYIOPRYGAGQCB-ISAHRAOESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 323.81, ALogP 2.2, HBA 5, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): N[C@H]1CCN(c2cc(Cl)ccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: NLQUZLBPOZVPHA-IUIMMGEKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.81, ALogP 2.2, HBA 5, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(Cl)c2N2CCNCC2)S1
InChIKey: RCQQWKQETBJWOO-FLIBITNWSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 323.81, ALogP 2.07, HBA 5, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): N[C@@H]1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: WLJWSUVXFQUAHY-JYVXZMADSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 303.39, ALogP 1.94, HBA 5, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): N[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: ZLDXTUTZYPVCKG-VPMLRQHESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 337.83, ALogP 2.59, HBA 5, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): N[C@@H]1CCCN(c2c(Br)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: PYWZTKODXYPZLR-VPMLRQHESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 382.28, ALogP 2.7, HBA 5, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: GJSKIXCETHIGQQ-JYVXZMADSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 333.41, ALogP 1.95, HBA 6, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): CCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: YPGUAMCIYVJFOJ-OJLMPMFISA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 347.44, ALogP 2.34, HBA 6, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): CC(C)COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: FBEUTZRQCSCWQM-SLVCOGOPSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 375.49, ALogP 2.97, HBA 6, HBD 2, PSA 84.66, QED 0.77
Compound (SMILES): CC(C)Oc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: ULMRMVZQMKZWKJ-MLJKTZRHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 361.47, ALogP 2.73, HBA 6, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccncc2)C1
InChIKey: HPGYBULDKFXBFU-QJISPJEISA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.47, ALogP 3, HBA 6, HBD 2, PSA 88.32, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src using ATP preincubated with compound for 5 mins measured after 10 mins
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ZVVZHSQXKXOTQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 364.42, ALogP 1.32, HBA 5, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)=NCC2
InChIKey: STVYJCDTYMALCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 346.41, ALogP 1.74, HBA 5, HBD 1, PSA 90.98, QED 0.91