lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: FGWRYMHPXJPSPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 404.55, ALogP 5.01, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: JMTWRSDESYFLOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.58, ALogP 5.4, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1
InChIKey: KDTHTYYXAAWQAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 432.61, ALogP 5.79, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1-c1ccccc1
InChIKey: VAYYGQWEIKYLAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 366.51, ALogP 4.77, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CCCCCn1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(=O)cc1-c1ccccc1
InChIKey: BIIPATWUVYDKKA-XMMPIXPASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 414.55, ALogP 5.51, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CCCc3ccccc32)c(=O)cc1-c1ccccc1
InChIKey: BIIPATWUVYDKKA-DEOSSOPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.55, ALogP 5.51, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NN2CCCCC2)c(=O)cc1-c1ccccc1
InChIKey: YXISMWCSIDPYTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 367.49, ALogP 3.84, HBA 4, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(=O)cc1-c1ccccc1
InChIKey: OYOAATKQFOAFCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 428.45, ALogP 5.98, HBA 3, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccc(Cl)cc1
InChIKey: UMFFBPYHXHNTFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.03, ALogP 6.06, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1-c1ccc(Cl)cc1
InChIKey: KYZRQIMYISZQGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 400.95, ALogP 5.42, HBA 3, HBD 1, PSA 51.1, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(=O)cc1-c1ccc(Cl)cc1
InChIKey: BIRMGFPCHVWZNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.9, ALogP 6.63, HBA 3, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1cccc(Cl)c1
InChIKey: JYNDAVSIFQBMTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.03, ALogP 6.06, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1Cl
InChIKey: MQPZPHVVXCSDPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.03, ALogP 6.06, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccc(C)cc1
InChIKey: ZVLCUEYBFQDOMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 432.61, ALogP 5.71, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccc(OC)cc1
InChIKey: NYYRZAYJDIGPRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.61, ALogP 5.41, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=S)cc1-c1ccccc1
InChIKey: BHEHZUIHMUOESF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 434.65, ALogP 6.77, HBA 3, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=S)cc1-c1ccccc1
InChIKey: ICXUYCAXPDJQSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 382.57, ALogP 6.14, HBA 3, HBD 1, PSA 34.03, QED 0.46
Compound (SMILES): CCCCCn1cc(NC(=O)OC(C)(C)C)c(=O)cc1-c1ccccc1
InChIKey: UFDYDJZMNDNHGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.47, ALogP 5.05, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): CCCCCn1cc(NC(=O)C2CCCCC2)c(=O)cc1-c1ccccc1
InChIKey: FDWCSFDJVYUHFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 366.51, ALogP 5.22, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(O)C[C@@H]21
InChIKey: UBOANNUIQUGQQJ-ZWKOTPCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding
Measurement: EC50 = 145.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1
InChIKey: JFEJSBHDIHUJSI-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK by HTRF assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.36, ALogP 4.89, HBA 5, HBD 2, PSA 81.05, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1
InChIKey: XHVSLCCGZVJESA-QPJJXVBHSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK by HTRF assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 450.34, ALogP 4.67, HBA 5, HBD 2, PSA 81.05, QED 0.53
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3c(C#N)cnc(Nc4cccc(Br)c4)c3c2)CC1
InChIKey: NUEIZCVGJKOLIS-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK by HTRF assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 493.41, ALogP 4.19, HBA 6, HBD 2, PSA 84.29, QED 0.54
Compound (SMILES): CSc1nn2c(N3CCNCC3)c3c(nc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: PPPVADQGCXVIIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 429.57, ALogP 2.18, HBA 8, HBD 1, PSA 79.6, QED 0.64
Compound (SMILES): CN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccc4ccccc4c2)CCC3=O)CC1
InChIKey: YLSBAGZHIBFNRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in cells
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CN1CCN(c2cccc3c2C(=O)CCN3S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TZMHJAWORUSIEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in cells
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 435.55, ALogP 3.37, HBA 5, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MLWMWKMYRSHCPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in cells
Measurement: IC50 = 1598 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: JYJNPJVGVPZHKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in cells
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 449.58, ALogP 3.76, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CCC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: PXEURUZEVKVPGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in cells
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 463.6, ALogP 4.15, HBA 5, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): Cc1cc(N2CCN(C)CC2)c2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)C(C)CC2=O
InChIKey: NFWRARMIHODAKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in cells
Measurement: IC50 = 1226 nM (pChEMBL 5.909999847412109)
Descriptors: MW 463.6, ALogP 4.07, HBA 5, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: LLYDHPYAMNHNIM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481, ALogP 4.02, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): CNC(=O)c1cccc(Cl)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: ISCFWDSEWHMZOJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 515.45, ALogP 4.68, HBA 7, HBD 3, PSA 91.41, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(C)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: HWQSQWILDDXRQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 495.03, ALogP 4.33, HBA 7, HBD 3, PSA 91.41, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIKey: JUTMYSXKSLZJQM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.99, ALogP 4.16, HBA 7, HBD 3, PSA 91.41, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OC)ncc1Cl
InChIKey: QXGDVAINKPZMRY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 500.92, ALogP 4.47, HBA 8, HBD 3, PSA 117.71, QED 0.47
Compound (SMILES): CCOC(=O)N1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIKey: RXXOBMLZTZLIBG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 514.95, ALogP 4.86, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OC(C)C)ncc1Cl
InChIKey: LVFUTSYJVODLJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 528.97, ALogP 5.25, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OCCOC)ncc1Cl
InChIKey: DQILXXVPFRTBOV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.97, ALogP 4.49, HBA 9, HBD 3, PSA 126.94, QED 0.35
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)OCCCN(C)C)ncc1Cl
InChIKey: RXHZFWROLBERDL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 572.04, ALogP 4.79, HBA 9, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): CCN1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIKey: LJLGXYINGWGHHA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.94, ALogP 4.72, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3CCN2CCCC2)ncc1Cl
InChIKey: LZTCIQQQJPOCLA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 540.04, ALogP 4.8, HBA 8, HBD 3, PSA 94.65, QED 0.38
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3)ncc1Cl
InChIKey: BMHPQMHATYLSKA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.88, ALogP 4.31, HBA 7, HBD 4, PSA 100.2, QED 0.47
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(C)=O)ncc1Cl
InChIKey: WIXBTAOMGMZCEY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.92, ALogP 4.25, HBA 7, HBD 3, PSA 108.48, QED 0.5
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)CN2CCCC2)ncc1Cl
InChIKey: SSAJMZMXAVVRKS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 554.03, ALogP 4.33, HBA 8, HBD 3, PSA 111.72, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3C(=O)COC)ncc1Cl
InChIKey: DNRDWKZUFWVTKE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 514.95, ALogP 3.88, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): CCOC(=O)N1CCCOc2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIKey: VYGPGOQRHYKKHJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 514.95, ALogP 4.86, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): CCN1CCCOc2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChIKey: QMDSNSHMWIVCND-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 470.94, ALogP 4.72, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(C(C)=O)CCCO3)ncc1Cl
InChIKey: CZVMMNLRDFMWFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met expressed in human GTL-16 cells after 2 hrs
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 484.92, ALogP 4.25, HBA 7, HBD 3, PSA 108.48, QED 0.5
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3[nH]2)ccc1-n1cnc(C)c1
InChIKey: SYUREMUKNUXSPV-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.24, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: KSXZNPPHBZLXHO-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.4, ALogP 3.6, HBA 5, HBD 1, PSA 72.8, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3cccc(F)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HSQCXGYJYHLTKU-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3ccc(F)cc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XWMWVGJYHRNAGQ-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 3.74, HBA 5, HBD 1, PSA 72.8, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: VVUQQLRXQSHPIF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Br)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: HHYUQSPZQKWQSF-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 437.3, ALogP 4.36, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(S(C)(=O)=O)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: SLQNIMARUVGRPV-WEVVVXLNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 436.49, ALogP 3, HBA 7, HBD 1, PSA 106.94, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: QAEMGFYZPCEQNW-XBXARRHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.4, ALogP 4.62, HBA 5, HBD 1, PSA 72.8, QED 0.52
Compound (SMILES): COc1cc(/C=C/c2nc3scc(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: LUGNTHCVMDLTQG-FNORWQNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 3.97, HBA 6, HBD 1, PSA 72.8, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1-n1cnc(C)c1
InChIKey: XMBIEFVGYZWGIM-SOFGYWHQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.27, HBA 6, HBD 1, PSA 72.8, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1-n1cnc(C)c1
InChIKey: UORXSNLDCGLILY-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 404.5, ALogP 4.15, HBA 6, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3ccccc3n2)ccc1-n1cnc(C)c1
InChIKey: LYVHIHRHZCSMFT-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 357.42, ALogP 3.89, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: SEXLTEXEWXMLIQ-FYWRMAATSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 5.06, HBA 6, HBD 0, PSA 61.94, QED 0.39
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3c(=O)n2C)ccc1-n1cnc(C)c1
InChIKey: HYVJZZIAHXAHSF-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.61, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2nc(N)nc(Nc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: UKKNOIOSDGLNAQ-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.46, ALogP 3.87, HBA 8, HBD 2, PSA 103.77, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C
InChIKey: DCEQBIIVSVFVIF-VQHVLOKHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 449.54, ALogP 4.43, HBA 9, HBD 1, PSA 105.15, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c(n2)oc2ccccc23)ccc1-n1cnc(C)c1
InChIKey: LSDIFZDSLPSZLD-CSKARUKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 397.44, ALogP 4.63, HBA 7, HBD 1, PSA 91.99, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2nc(NCc3ccccc3)c3c4c(sc3n2)CCC4)ccc1-n1cnc(C)c1
InChIKey: ABUSVPPSVYCGDS-WYMLVPIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.64, ALogP 6.47, HBA 7, HBD 1, PSA 64.86, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2nc(N)c3c4c(sc3n2)CCCCC4)ccc1-n1cnc(C)c1
InChIKey: FYIAXSYXQPAMIK-PKNBQFBNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells overexpressing APP assessed as amyloid beta-48 production by electrochemiluminescent assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 431.57, ALogP 5.22, HBA 7, HBD 1, PSA 78.85, QED 0.45
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)cc2OC)n1
InChIKey: DNVHYSBDUBOLFU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by cell based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 527.03, ALogP 4.31, HBA 10, HBD 2, PSA 93.24, QED 0.44
Compound (SMILES): CCN1C(=O)CCCc2c1ccc(Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)c2OC
InChIKey: IZIDFGQXIWTIKN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by cell based assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 553.06, ALogP 5.16, HBA 9, HBD 2, PSA 101.08, QED 0.39
Compound (SMILES): COCCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)c(OC)cc2CC1
InChIKey: MKNXBDPSGZZPKP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by cell based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 569.11, ALogP 4.52, HBA 10, HBD 2, PSA 93.24, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CC(F)F)CC2
InChIKey: NBZWPAGHNPREBR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.06, ALogP 5.14, HBA 9, HBD 2, PSA 84.01, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CCS(C)(=O)=O)CC2
InChIKey: HTOHTWMWPRZGEK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 617.17, ALogP 3.92, HBA 11, HBD 2, PSA 118.15, QED 0.35
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: AWVFHDAVDXQSNU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by cell based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 596.13, ALogP 3.96, HBA 10, HBD 2, PSA 104.32, QED 0.38
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: LUDLTMLKZHXLBG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 566.11, ALogP 3.95, HBA 9, HBD 2, PSA 95.09, QED 0.42
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: JVCFOBYUGHIPJO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by cell based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 511.03, ALogP 4.12, HBA 8, HBD 2, PSA 91.85, QED 0.47
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(C(N)=O)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: NJPLUFOJYZAGOK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by cell based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 554.05, ALogP 3.22, HBA 9, HBD 3, PSA 134.94, QED 0.36
Compound (SMILES): CNC(=O)CN1CCc2cc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)c(OC)cc2CC1
InChIKey: JHDOOEWAYCGNBZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 582.11, ALogP 3.62, HBA 10, HBD 3, PSA 113.11, QED 0.35
Compound (SMILES): COCCOc1ccc(Nc2nc(Nc3cc4c(cc3OC)CCN(CC(=O)N(C)C)CC4)ncc2Cl)c(OC)c1
InChIKey: ZGBMHLAMQUGCST-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 585.11, ALogP 4.15, HBA 10, HBD 2, PSA 110.31, QED 0.3
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(C#N)cc3OC)n1)CCN(CC(=O)N(C)C)CC2
InChIKey: CPVCXTGQEFSNOQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by cell based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 536.04, ALogP 3.99, HBA 9, HBD 2, PSA 115.64, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(Nc3cc4c(cc3OC)CCN(CC(=O)N(C)C)CC4)ncc2Cl)c(OC)c1
InChIKey: YMVVZENKOZBFDW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 541.05, ALogP 4.13, HBA 9, HBD 2, PSA 101.08, QED 0.41
Compound (SMILES): Cc1ccc(-c2cn(C3CCCCC3=O)nn2)cc1
InChIKey: GYLRZQXVSISSMM-UHFFFAOYSA-N
Target: Cholecystokinin (SINGLE PROTEIN), Homo sapiens
UniProt: P06307
Assay: Inhibition of human Cck
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 2.94, HBA 4, HBD 0, PSA 47.78, QED 0.83
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21
InChIKey: IDVWFRRQOFXIBN-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 502.46, ALogP 7.72, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): Cc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIKey: XZCPNRFCLBNHOY-BAOGCXAUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 4.75, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3ccccc32)cc1
InChIKey: DOUUUDLTKJRZKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated cAMP accumulation by luminometry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.54, ALogP 3.75, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: AKLPJZCEMGVEQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated cAMP accumulation by luminometry
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.45, ALogP 2.77, HBA 5, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: SFBGOEWONWATMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.46, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.72
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccc(Br)cc23)CC1
InChIKey: KSZQAQVWGITECW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated cAMP accumulation by luminometry
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 468.8, ALogP 4.05, HBA 5, HBD 0, PSA 45.55, QED 0.58
Compound (SMILES): CN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc23)CC1
InChIKey: CCAKTJSSELVUBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated cAMP accumulation by luminometry
Measurement: IC50 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.35, ALogP 3.53, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): CCN1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GCKDAWXMADDMLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated cAMP accumulation by luminometry
Measurement: IC50 = 1783 nM (pChEMBL 5.75)
Descriptors: MW 421.93, ALogP 3.81, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc(OCCN2CCOCC2)cc1
InChIKey: QOTOHHRBFZRQIF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 406.48, ALogP 3.13, HBA 6, HBD 0, PSA 52.93, QED 0.58
Compound (SMILES): CN1CCC(Oc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cc2)C1
InChIKey: UULNBRJDGOKKRC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 376.46, ALogP 3.5, HBA 5, HBD 0, PSA 43.7, QED 0.66
Compound (SMILES): O=c1cc(OCc2ccccc2F)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: GJOARULBWVWENP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.47, ALogP 4.03, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): O=c1cc(OCc2cccc(F)c2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: RRRMNLLTGSQHGV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.47, ALogP 4.03, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): O=c1cc(OCc2cccc(Cl)c2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: LSDCVVODSBVDMA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 424.93, ALogP 4.54, HBA 5, HBD 0, PSA 43.7, QED 0.53
Compound (SMILES): O=c1cc(OCc2ccc(Cl)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: JLBZQGVJKAWCSE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.93, ALogP 4.54, HBA 5, HBD 0, PSA 43.7, QED 0.53
Compound (SMILES): COc1ccc(COc2ccn(-c3ccc(OCCN4CCCC4)cc3)c(=O)c2)cc1
InChIKey: ZITSWKKGCZZGDB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.51, ALogP 3.9, HBA 6, HBD 0, PSA 52.93, QED 0.53
Compound (SMILES): O=c1cc(OCc2ccc(C(F)(F)F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: HPMOYSAWXGTKNO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 458.48, ALogP 4.91, HBA 5, HBD 0, PSA 43.7, QED 0.48
Compound (SMILES): O=c1cc(OCc2ccc3ccccc3c2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: OLOYPXPKAJGIQP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 440.54, ALogP 5.04, HBA 5, HBD 0, PSA 43.7, QED 0.38
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: LOVAEQYMKDVCHF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.51, ALogP 4.28, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: BZNSXKFFBJLSJV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.48, ALogP 3.89, HBA 5, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): CN(C)CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: AITUVWNTUJSLMG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 364.44, ALogP 3.36, HBA 5, HBD 0, PSA 43.7, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: BZUVXLPHVGFEJA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.5, ALogP 4.14, HBA 5, HBD 0, PSA 43.7, QED 0.52
Compound (SMILES): CC(C)N(CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1)C(C)C
InChIKey: YHMGBTHOLTYBSS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.55, ALogP 4.91, HBA 5, HBD 0, PSA 43.7, QED 0.47
Compound (SMILES): CN(CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1)Cc1ccccc1
InChIKey: MGBCOVVRZAHNAM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 440.54, ALogP 4.93, HBA 5, HBD 0, PSA 43.7, QED 0.35
Compound (SMILES): CN1CCCCC1COc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: KTNRAOBLSVMKID-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 404.51, ALogP 4.28, HBA 5, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): CN1CCCC1COc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: JTXZPQNLRJKZDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium release by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.48, ALogP 3.89, HBA 5, HBD 0, PSA 43.7, QED 0.61
Compound (SMILES): CCN(CC)CCNc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: CIMJGOFPRRZLKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.52, ALogP 4.17, HBA 5, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): CCN(CC)CCN(C)c1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: YZYWRIRBKREDKI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 405.54, ALogP 4.19, HBA 5, HBD 0, PSA 37.71, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UIGXMDHXJHVCRH-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 437.9, ALogP 2.16, HBA 8, HBD 4, PSA 116.18, QED 0.48
Compound (SMILES): CNc1nc2sc(-c3cccc([C@H](C)NC(C)=O)c3)nc2c2c1ncn2C
InChIKey: APRXYRORERCWAV-JTQLQIEISA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.48, ALogP 3.48, HBA 7, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): CCNc1nc2sc(-c3cccc([C@H](C)NC(C)=O)c3)nc2c2c1ncn2C
InChIKey: UOVILLRJCVEGLB-NSHDSACASA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 394.5, ALogP 3.87, HBA 7, HBD 2, PSA 84.73, QED 0.54
Compound (SMILES): CNc1nc2sc(-c3cccc(C(C)NC(C)=O)c3)nc2c2c1ncn2C
InChIKey: APRXYRORERCWAV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 380.48, ALogP 3.48, HBA 7, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): Cc1ccc2nc(CCc3nc(-c4ccccc4)cn3C)n3nc(C)cc3c2c1
InChIKey: PXIUKGSKVQLIBW-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.69, HBA 5, HBD 0, PSA 48.01, QED 0.45
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1
InChIKey: VVYNKZKNFFKZDW-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 3.75, HBA 6, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1
InChIKey: KMOHJUXDKSMQOG-NCLAQALISA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA efflux pump in Staphylococcus aureus 1199B overexpressing NorA gene assessed as reduction in EtBr efflux inhibition by spectrofluorometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 724.67, ALogP 4.72, HBA 14, HBD 6, PSA 222.65, QED 0.09