lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NCCC#N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: XOMIZGULIHREBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 360.39, ALogP 2.31, HBA 9, HBD 3, PSA 133.02, QED 0.45
Compound (SMILES): C#CCNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: SSYRSGUUTKCTEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 345.37, ALogP 2.03, HBA 8, HBD 3, PSA 109.23, QED 0.47
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc[nH]n3)nc3cc(F)c(F)cc32)n1
InChIKey: UYGNWAJINJYMSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 343.3, ALogP 1.85, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n[nH]2)CC1
InChIKey: PEPMPSVYDAFJOS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.43, ALogP 4.07, HBA 4, HBD 1, PSA 61.46, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1
InChIKey: XDXNXAQKAHUCSV-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to human NK2 receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.43, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@@H](C)C1
InChIKey: QZOZSUVAWOGZQQ-HNNXBMFYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 410.91, ALogP 4.09, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1(C)C
InChIKey: OANNATBPNVWBED-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.93, ALogP 4.48, HBA 4, HBD 1, PSA 61.46, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2C)CC1
InChIKey: SIYPEYKSXSWWFT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 410.91, ALogP 3.71, HBA 5, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(C)n2)CC1
InChIKey: SFBJQTXZKXTYKE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 410.91, ALogP 3.71, HBA 5, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]c2C)CC1
InChIKey: BWZWPNQYJPXCPE-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 409.92, ALogP 4.61, HBA 3, HBD 1, PSA 48.57, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)n[nH]2)CC1
InChIKey: XVJACFQXERAVKG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 446.43, ALogP 3.95, HBA 5, HBD 1, PSA 70.69, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3)n[nH]2)CC1
InChIKey: BTMNKUAAPTWKSB-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 376.46, ALogP 3.36, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C#N)cc3)n[nH]2)CC1
InChIKey: XQGXKJCYVIVNHP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.44, ALogP 2.92, HBA 5, HBD 1, PSA 85.25, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1
InChIKey: CQQUWJNBSSVPSS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.32, ALogP 4.35, HBA 4, HBD 1, PSA 61.46, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccn3)n[nH]2)CC1
InChIKey: ANBJLHPYTDNGSV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 363.42, ALogP 2.44, HBA 5, HBD 1, PSA 74.35, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(C3CCCCC3)n[nH]2)CC1
InChIKey: PMLBATLYVMNVGV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 368.48, ALogP 3.43, HBA 4, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): COc1ccc([C@H]2CN(Cc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: DGXDAZZWYZDTDW-WIOPSUGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 495.02, ALogP 5.01, HBA 5, HBD 1, PSA 60.03, QED 0.45
Compound (SMILES): COc1ccc([C@H]2CN(CCCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: SCBFPLDUOJGCDI-RPLLCQBOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.07, ALogP 5.44, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): COc1ccc([C@H]2CN(CCc3cccc(OC)c3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: BHEGDYSAYYZJGP-WNCULLNHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 479.02, ALogP 5.05, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): COc1ccc(CCN2C[C@H](CNC(=O)c3cccc(Cl)c3)[C@@H](c3ccc(OC)cc3)C2)cc1
InChIKey: VSACRBUHJYUONF-WNCULLNHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.02, ALogP 5.05, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): COc1ccc([C@H]2CN(CCC3CCOCC3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: YVRYKIJSSLIOEB-WIOPSUGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 457.01, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1ccc([C@H]2CN(CCCC3CCOCC3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: IAYUKZQVIYCMCL-JYFHCDHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 471.04, ALogP 5, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): COc1ccc([C@H]2CN(CCCC3CCNCC3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: XYGRNQZFVPWKIM-JYFHCDHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 470.06, ALogP 4.57, HBA 4, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: GXZNBYLIQYWZLV-BKMJKUGQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 by aequorin bioluminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 509.05, ALogP 5.65, HBA 5, HBD 1, PSA 60.03, QED 0.38
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)N(C)c2cccc(Cl)c2)cc1
InChIKey: VODDIVRAKXDCSW-WNCULLNHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 523.07, ALogP 5.68, HBA 5, HBD 0, PSA 51.24, QED 0.34
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CC(=O)NCc2cccc(Cl)c2)cc1
InChIKey: RZFIMUGJIHXZIF-RPLLCQBOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 523.07, ALogP 5.33, HBA 5, HBD 1, PSA 60.03, QED 0.37
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCNC(=O)c2cccc(Cl)c2)cc1
InChIKey: GGPDSNHLDADOIF-RPLLCQBOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 523.07, ALogP 5.44, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2Cc2nc3ccc(Cl)cc3[nH]2)cc1
InChIKey: SPZVGUOPAIQFIW-XUZZJYLKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.05, ALogP 5.74, HBA 5, HBD 1, PSA 59.61, QED 0.31
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCc2nc3ccc(Cl)cc3[nH]2)cc1
InChIKey: LLWKBGRAWPNWFD-WIOPSUGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.07, ALogP 6.13, HBA 5, HBD 1, PSA 59.61, QED 0.27
Compound (SMILES): COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CCc2cc3ccc(Cl)cc3[nH]2)cc1
InChIKey: DYAJAGSJIXWNAW-RBJSKKJNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 519.09, ALogP 6.74, HBA 4, HBD 1, PSA 46.72, QED 0.25
Compound (SMILES): COc1ccc([C@H]2CN(CCCC3CCOCC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: IHNSUBDSHNRLFA-BKMJKUGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 471.04, ALogP 5.6, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): COc1ccc([C@H]2CN(CCC3CCOCC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: KGFPROOGUUWDFD-SQJMNOBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.01, ALogP 5.21, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1ccc([C@H]2CN(CCC3CCS(=O)(=O)CC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: CYYAXTCZGPRATM-SQJMNOBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 505.08, ALogP 4.61, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): COc1ccc([C@H]2CN(CCC3(O)CCOCC3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: OLINDOIRFAZHRH-GBXCKJPGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 473.01, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc([C@H]2CN(CCCN(C)S(C)(=O)=O)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: KWOZNWZEDSFXDB-WMZHIEFXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 494.06, ALogP 3.67, HBA 5, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): COc1ccc([C@H]2CN(CCCN(C)S(=O)(=O)c3ccccc3)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: TWNPKIQHYYMCGF-NEKDWFFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 556.13, ALogP 5.1, HBA 5, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): COc1ccc([C@H]2CN(CCCN3CCCC3=O)C[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: LXUYAULCTIKKQB-GBXCKJPGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in human HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.01, ALogP 4.41, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCC(C)C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: NKKHDYJGPIYHBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 535.58, ALogP 6.39, HBA 4, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: FMXAKYUKNGWYKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)O)c(C)c1C
InChIKey: HGCKNDJQWNRSRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 516.06, ALogP 6.39, HBA 4, HBD 1, PSA 83.91, QED 0.34
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(CC)C(=O)O)c(C)c1C
InChIKey: DBXQFQRUXGQRKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 544.11, ALogP 7.17, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(CCC)C(=O)O)c(C)c1C
InChIKey: TVYFEFQAQHPRJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 558.14, ALogP 7.56, HBA 4, HBD 1, PSA 83.91, QED 0.25
Compound (SMILES): CCCCC(Oc1ccc(S(=O)(=O)N(CCCC)c2cccc(-c3ccc(Cl)cc3)c2C)c(C)c1C)C(=O)O
InChIKey: GLHMAPVHIXHAJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 572.17, ALogP 7.95, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(O[C@@H](C)C(=O)O)c(C)c1C
InChIKey: FMXAKYUKNGWYKW-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(O[C@H](C)C(=O)O)c(C)c1C
InChIKey: FMXAKYUKNGWYKW-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C2CCCCC2)c1
InChIKey: NVKZKIFSGZJJKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 584.18, ALogP 8.21, HBA 4, HBD 1, PSA 83.91, QED 0.25
Compound (SMILES): COc1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: MUZGGFNYVLGUFS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.42, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCCOc1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: FNRNPGFYFBMGEO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.5, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCCCOc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: CEBHOGXHBHHBFQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.5, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): FC(F)(F)COc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: JNIAIHAEMRUXLS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.42, ALogP 5.27, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): c1ccc(C2(N3CCCCC3)CCCCC2)nc1
InChIKey: XOYHYXWCQCHIJH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.38, ALogP 3.73, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): O=C1NCCC1(c1ccccc1)N1CCCCC1
InChIKey: AEYNYSGQGPCHKG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.34, ALogP 1.89, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): NC1(c2ccccc2Cl)CCCNC1=O
InChIKey: YPJCXICTXBTTEW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 224.69, ALogP 1.4, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CNC1(c2ccc(OC)cc2Cl)CCCCC1=O
InChIKey: DBPZQEYKKFGMMD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.76, ALogP 2.91, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: SZPWYHRMRFNOHH-GHTZIAJQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.47, ALogP 4.12, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: DUBRLRRJAJGWMU-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.45, ALogP 3.79, HBA 4, HBD 3, PSA 70.59, QED 0.33
Compound (SMILES): Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: PVPXSRWESCVIBD-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 390.47, ALogP 4.21, HBA 3, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: AJUBYEHJFBHLLN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.32, ALogP 4.35, HBA 4, HBD 1, PSA 61.46, QED 0.67
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(c2ccccc2OCc2cccc(F)c2)CC1
InChIKey: LUMGDOAZBANGEZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.97, ALogP 5.41, HBA 4, HBD 1, PSA 61.46, QED 0.39
Compound (SMILES): NC(=O)COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: XRKQSXRRQJSZEC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 439.9, ALogP 2.56, HBA 5, HBD 2, PSA 104.55, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3F)n[nH]2)CC1
InChIKey: RXFGENYLGJIGES-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.42, ALogP 3.19, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3cccc(F)c3)n[nH]2)CC1
InChIKey: YCKOLWOXHJVJDC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.42, ALogP 3.19, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1
InChIKey: OQAYGSKURFUNOS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.42, ALogP 3.19, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: DEYOMMQLWMIBRN-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to human NK2 receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.88, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): COc1ccccc1CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: UUOUKHVFSLUAIM-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to human NK2 receptor
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 410.91, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): CCc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: PQILOOSGRZHNBG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.91, ALogP 4.25, HBA 3, HBD 1, PSA 52.23, QED 0.72
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(Cl)c1Cl
InChIKey: PGDOKBIYYZCQED-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 570.92, ALogP 7.47, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(OC)c1Cl
InChIKey: SVINRMDAUITLII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 566.5, ALogP 6.82, HBA 5, HBD 1, PSA 93.14, QED 0.27
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1Cl
InChIKey: JCKONFFWFPEJAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 554.47, ALogP 6.96, HBA 4, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1OC
InChIKey: LDQJXWUERFBNNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 550.05, ALogP 6.31, HBA 5, HBD 1, PSA 93.14, QED 0.3
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1F
InChIKey: GQUZSWXGQZBOPQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 538.01, ALogP 6.44, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(OC)c1OC
InChIKey: WCHKYRIIOLHJDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 562.08, ALogP 6.18, HBA 6, HBD 1, PSA 102.37, QED 0.28
Compound (SMILES): CCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: NCWCKTNFULGDMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.06, ALogP 6.39, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): CCCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: JMUCTZKIFLBQIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 544.11, ALogP 7.17, HBA 4, HBD 1, PSA 83.91, QED 0.26
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)cccc1N(CC1CCC1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: UWZYWZRWDPGEKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 542.1, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)cccc1N(CC1CC1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: VDIFWBVDRSCNII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 528.07, ALogP 6.39, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): COCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: SCXNMRCBDPFUOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 532.06, ALogP 5.63, HBA 5, HBD 1, PSA 93.14, QED 0.36
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)cccc1N(CCCC(F)(F)F)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: LKVUTGRIULEFGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 584.06, ALogP 7.32, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: FREIJBPNQYJDDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 550.5, ALogP 7.12, HBA 4, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1OC)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: AGOONXNQGYHFDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 546.09, ALogP 6.48, HBA 5, HBD 1, PSA 93.14, QED 0.3
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: CCXPJULYZFZEGR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 584.06, ALogP 7.49, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): CCCCN(c1ccc(F)c(-c2ccc(Cl)cc2)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: XLKHHIOJLZGOJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 534.05, ALogP 6.61, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): CCCCN(c1ccc(C)c(-c2ccc(Cl)cc2)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: ZNDDRAUEVHSTJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: OQVWOPQOCVCGSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 600.06, ALogP 7.37, HBA 5, HBD 1, PSA 93.14, QED 0.25
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)ccc1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: BVTKQJBNQKCSOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)c(F)cc1F)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: QUESCGZAIZNLDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 552.04, ALogP 6.75, HBA 4, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)c(F)cc1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: LXSLFGKGTOSBCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 548.08, ALogP 6.92, HBA 4, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): CCCCN(c1c(C)cc(C)c(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: UELOYCXVTMFRNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 558.14, ALogP 7.4, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): CCCCN(c1cccc(-c2cccc(Cl)c2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: BDJSGWHOSXSQIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)c(Cl)c2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: DPVVRLPGCOQZLR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 564.53, ALogP 7.43, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): CCCCN(c1cccc(-c2ccccc2Cl)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: WCQJVRZUTJFFBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: XEMPWVKZHNFSQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 563.64, ALogP 7.14, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): CCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: JYCKBJRDVRAJCY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 579.64, ALogP 7.02, HBA 5, HBD 1, PSA 93.14, QED 0.26
Compound (SMILES): CCCCN(c1cccc(-c2ccc(C)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: FPXPNQMJSUYWAC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.67, ALogP 6.43, HBA 4, HBD 1, PSA 83.91, QED 0.34
Compound (SMILES): CCCCN(c1cccc(-c2ccc(OC)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: KSGLJTULIAIOEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 525.67, ALogP 6.13, HBA 5, HBD 1, PSA 93.14, QED 0.32
Compound (SMILES): CCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: CFDMYSOWNDTWLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 600.06, ALogP 7.37, HBA 5, HBD 1, PSA 93.14, QED 0.25
Compound (SMILES): CCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: OVHGVXGIHHVKIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW 2433 from human PPARalpha by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 584.06, ALogP 7.49, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccccc1
InChIKey: OQBWPSLLJDBFNI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 308.26, ALogP 2.37, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: FRAFXYQJEIADQB-RMKNXTFCSA-N
Target: Alpha-glucosidase MAL62 (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P07265
Assay: Inhibition of yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 min before substrate addition and measured after 10 min by spectrophotometry
Measurement: IC50 = 80800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 306.37, ALogP 3.25, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: WLZPAFGVOWCVMG-FPYGCLRLSA-N
Target: Alpha-glucosidase MAL62 (SINGLE PROTEIN), Saccharomyces cerevisiae
UniProt: P07265
Assay: Uncompetitive inhibition of yeast alpha-glucosidase by Lineweaver-Burk plot analysis
Measurement: Ki = 81600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 322.36, ALogP 2.95, HBA 3, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)c2nccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1
InChIKey: LXXMCXSSRNPVRZ-HWKANZROSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.6, HBA 5, HBD 1, PSA 81.42, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccccc3n2C/C=C/c2cccc(OCC(=O)O)c2)cc1
InChIKey: NROGDGHZDALZRE-FNORWQNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 4.75, HBA 5, HBD 1, PSA 81.42, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)c2nccn2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIKey: OSZFOSPLHYUIJD-FNORWQNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 404.47, ALogP 4.38, HBA 5, HBD 1, PSA 81.42, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)c2nc(C)c(C)n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIKey: OLURKACQOUCJMH-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 432.52, ALogP 4.99, HBA 5, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2nc3c(n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)CCCC3)cc1
InChIKey: JRGBCBYJNSFBBY-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 458.56, ALogP 5.26, HBA 5, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccccc3n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIKey: KMHNYIMVDBRUQH-VQHVLOKHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Partial agonist activity at mouse PPARalpha expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.53, ALogP 5.53, HBA 5, HBD 1, PSA 81.42, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)c2nc3ccccc3n2/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIKey: KIOTXDQBVLNGIE-FOCLMDBBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha expressed in CHO cells co-transfected with Gal4-responsive luciferase reporter plasmid after 24 hrs by transactivation assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 440.5, ALogP 5.45, HBA 5, HBD 1, PSA 81.42, QED 0.39
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-c4ncco4)cc32)cn1
InChIKey: NDEKCXPPYOYMCC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of Adenosine receptor A1
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 322.33, ALogP 1.71, HBA 7, HBD 2, PSA 115.62, QED 0.59
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-c4nc(C)co4)cc32)cn1
InChIKey: WKNCPEMDEPQBEC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of Adenosine receptor A1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.36, ALogP 2.02, HBA 7, HBD 2, PSA 115.62, QED 0.59
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-n4nccn4)cc32)cn1
InChIKey: ODSUERSBEVFOKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of Adenosine receptor A1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.33, ALogP 0.64, HBA 8, HBD 2, PSA 120.3, QED 0.57