lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: AXVQXDKRGPCGGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 624.81, ALogP 6.12, HBA 6, HBD 1, PSA 96.18, QED 0.23
Compound (SMILES): CO[C@@H]1CN(C)C[C@@H](CO)O1
InChIKey: RSLIAYZITFUQFO-BQBZGAKWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine kidney beta-D-galactosidase after 10 to 20 mins
Measurement: IC50 = 88600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 161.2, ALogP -0.72, HBA 4, HBD 1, PSA 41.93, QED 0.58
Compound (SMILES): CCCN1C[C@@H](CO)O[C@H](OC)C1
InChIKey: ICMCXLPJHOIOHJ-IUCAKERBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine kidney beta-D-galactosidase after 10 to 20 mins
Measurement: IC50 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 189.25, ALogP 0.06, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): CCCCN1C[C@@H](CO)O[C@H](OC)C1
InChIKey: TWVWDPDWEOLLJL-UWVGGRQHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine kidney beta-D-galactosidase after 10 to 20 mins
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 203.28, ALogP 0.45, HBA 4, HBD 1, PSA 41.93, QED 0.7
Compound (SMILES): CCCCCCCCN1C[C@@H](CO)O[C@H](OC)C1
InChIKey: ULASYYHXKBOVMT-KBPBESRZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine kidney beta-D-galactosidase after 10 to 20 mins
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 259.39, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.64
Compound (SMILES): CO[C@@H]1CN(O)C[C@@H](CO)O1
InChIKey: DDGFQVLRNHHLCM-WDSKDSINSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine kidney beta-D-galactosidase after 10 to 20 mins
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 163.17, ALogP -0.96, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2cc(Cl)ccc21
InChIKey: VKZPRZWXXLJOSW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 329.74, ALogP 2.06, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): O=C(Cc1ccc(F)cc1)N/N=C1\C(=O)Nc2ccc(Cl)c(Cl)c21
InChIKey: DWDZKQOXYJXSEB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.18, ALogP 3.15, HBA 3, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): O=C(Cc1ccc(O)nc1)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21
InChIKey: ZDIMHLFBIDPUDL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.18, ALogP 2.11, HBA 5, HBD 3, PSA 103.68, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2
InChIKey: XREMVWPJELXFIY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 309.33, ALogP 1.72, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): Cn1cc(CC(=O)N/N=C2\C(=O)Nc3c(Cl)ccc(Cl)c32)ccc1=O
InChIKey: GBIVSOIQNFOZMV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 379.2, ALogP 1.71, HBA 5, HBD 2, PSA 92.56, QED 0.8
Compound (SMILES): COc1cccc2c1NC(=O)/C2=N\NC(=O)Cc1ccc(O)cc1
InChIKey: YYGXHQKAWGAJFL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 325.32, ALogP 1.42, HBA 5, HBD 3, PSA 100.02, QED 0.74
Compound (SMILES): O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2c(Cl)cc(Cl)cc21
InChIKey: VLUVOCUXUFABHL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 364.19, ALogP 2.71, HBA 4, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): O=C(Cc1ccc(F)cc1)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21
InChIKey: ZRLOINREQKIEPD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.18, ALogP 3.15, HBA 3, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): CC(C)C(C(=O)N/N=C1\C(=O)Nc2ccccc21)c1ccc(O)cc1
InChIKey: CJHGEERAKVDJAM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 337.38, ALogP 2.6, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): CC(C)C(C(=O)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(O)cc1
InChIKey: YKUZLBWBHXCGHK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.27, ALogP 3.91, HBA 4, HBD 3, PSA 90.79, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21
InChIKey: VMRHDSHFDACNCO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.19, ALogP 3.01, HBA 3, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(O)cc1
InChIKey: XOQOXRAMMDRTBP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.22, ALogP 3.28, HBA 4, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): Nc1cccc(CC(=O)N/N=C2\C(=O)Nc3c(Cl)ccc(Cl)c32)c1
InChIKey: WEPVENNCBSOHPK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.2, ALogP 2.59, HBA 4, HBD 3, PSA 96.58, QED 0.58
Compound (SMILES): CCC(C(=O)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(OC)cc1
InChIKey: YKOLLCHLHYVMMK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.27, ALogP 3.97, HBA 4, HBD 2, PSA 79.79, QED 0.74
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)/C2=N\NC(=O)CCc1ccc(O)cc1
InChIKey: SKVJZZMBRYYAGT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 337.38, ALogP 2.41, HBA 4, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)/C2=N\NC(=O)Cc1ccccc1
InChIKey: ODXBMFOZYOIWAG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 307.35, ALogP 2.32, HBA 3, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): COc1ccc(CCC(=O)N/N=C2\C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: YHBNAXAFOKKMHH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.24, ALogP 3.41, HBA 4, HBD 2, PSA 79.79, QED 0.77
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21
InChIKey: FQBYEKNTBVEAFK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.15, ALogP 1.44, HBA 5, HBD 4, PSA 119.47, QED 0.62
Compound (SMILES): O=C(Cc1cc(=O)[nH]cn1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: SFRSPQNSURXQPL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 297.27, ALogP -0.22, HBA 5, HBD 3, PSA 116.31, QED 0.68
Compound (SMILES): O=C(Cc1cnc(=O)[nH]c1)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21
InChIKey: RVVSXVPYDPWALZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 366.16, ALogP 1.09, HBA 5, HBD 3, PSA 116.31, QED 0.71
Compound (SMILES): COc1c(O)c2c(c(Cl)c1Cl)NC(=O)/C2=N\NC(=O)Cc1ccc(O)cc1
InChIKey: HKIOWNNZVBFPRV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 410.21, ALogP 2.43, HBA 6, HBD 4, PSA 120.25, QED 0.58
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2
InChIKey: IOIMDFGBVZVJFP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 325.32, ALogP 1.42, HBA 5, HBD 3, PSA 100.02, QED 0.74
Compound (SMILES): COc1ccc2c(c1Cl)/C(=N/NC(=O)C(C)c1ccc(O)cc1)C(=O)N2
InChIKey: QVLYZKZXMRHJAY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 373.8, ALogP 2.63, HBA 5, HBD 3, PSA 100.02, QED 0.72
Compound (SMILES): O=C(Cc1ccc(O)c(Br)c1)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21
InChIKey: YZNVDIYMRHUFHY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.08, ALogP 3.48, HBA 4, HBD 3, PSA 90.79, QED 0.64
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccccc21)c1ccc(O)c(Br)c1
InChIKey: KJCFFEVTBWRIEH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 388.22, ALogP 2.73, HBA 4, HBD 3, PSA 90.79, QED 0.71
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(O)c(Br)c1
InChIKey: UTXXURUDIFTYDY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.11, ALogP 4.04, HBA 4, HBD 3, PSA 90.79, QED 0.61
Compound (SMILES): CC(C(=O)N/N=C1\C(=O)Nc2ccc(O)c(Cl)c21)c1ccc(F)cc1
InChIKey: ZMBWRXCYUUXUPO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.76, ALogP 2.76, HBA 4, HBD 3, PSA 90.79, QED 0.58
Compound (SMILES): N#Cc1cc(CC(=O)N/N=C2\C(=O)Nc3ccc(C(=O)O)c(Cl)c32)ccc1O
InChIKey: PDNLFYVXTYAZSC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 398.76, ALogP 1.63, HBA 6, HBD 4, PSA 151.88, QED 0.57
Compound (SMILES): Cc1ccc(C)c2c1NC(=O)/C2=N\NC(=O)Cc1ccc(O)c(C#N)c1
InChIKey: CNKDEZFIIQWAKS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.36, ALogP 1.9, HBA 5, HBD 3, PSA 114.58, QED 0.73
Compound (SMILES): COc1cc(Cl)c2c(c1Cl)/C(=N/NC(=O)C(C)c1ccc(O)cc1)C(=O)N2
InChIKey: KDRXFISVORIOMT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 408.24, ALogP 3.28, HBA 5, HBD 3, PSA 100.02, QED 0.68
Compound (SMILES): Cc1ccc(Cl)c2c1NC(=O)/C2=N\NC(=O)C(C)c1ccc(F)cc1
InChIKey: BJBAWHNTXVMAOU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.79, ALogP 3.36, HBA 3, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): COc1ccc2[nH]c3nc4nnc(Cc5ccc(O)cc5)n4nc3c2c1Cl
InChIKey: VORXSOWGFAUSNE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.8, ALogP 3.11, HBA 7, HBD 2, PSA 101.22, QED 0.5
Compound (SMILES): OCCCNc1nccc(-c2[nH]c(-c3c(Cl)cc(OCCO)cc3Cl)nc2-c2cccc(OCc3ccccn3)c2)n1
InChIKey: AHGFVSHOSIKUPR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 607.5, ALogP 5.65, HBA 9, HBD 4, PSA 138.3, QED 0.13
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2nccc(-c3[nH]c(-c4c(Cl)cc(CO)cc4Cl)nc3-c3cccc(Cl)c3)n2)cc1
InChIKey: GXQYYVSMHUOPGZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 638, ALogP 8.12, HBA 7, HBD 3, PSA 99.19, QED 0.13
Compound (SMILES): CN(C)CCNC(=O)c1cc(Br)c2c(c1)NC(=O)/C2=N\NC(=O)Cc1ccc2c(c1)CCO2
InChIKey: BJGIEJRFLALZSQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.38, ALogP 1.69, HBA 6, HBD 3, PSA 112.13, QED 0.49
Compound (SMILES): CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 3647 nM (pChEMBL 5.440000057220459)
Descriptors: MW 495.56, ALogP 2.15, HBA 8, HBD 1, PSA 115.65, QED 0.44
Compound (SMILES): O=S(=O)(c1c(Cl)nc2sccn12)[N+]1=C2C=C(N3CCNCC3)C=NC2C=C1
InChIKey: ILEMGYGASMFTAK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.93, ALogP 0.96, HBA 8, HBD 1, PSA 82.08, QED 0.74
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4)nc3)c2cc1OC
InChIKey: OFSUNBICLAXORV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.52, ALogP 4.57, HBA 7, HBD 2, PSA 94.6, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCCc4c(Cl)cccc4Cl)nc3)c2cc1OC
InChIKey: SGABTMFQMHIAOQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 513.38, ALogP 6.11, HBA 6, HBD 2, PSA 94.6, QED 0.3
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCC(=O)N(C)C)nc3)c2cc1OC
InChIKey: OGLHSNZESNVNTL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 425.45, ALogP 2.65, HBA 7, HBD 2, PSA 114.91, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ccsc23)c(F)c1)NC1CC1c1ccccc1
InChIKey: ZCYRUSHHGCLGOQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 419.48, ALogP 5.91, HBA 4, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ccsc23)cc1)NC1CC1c1ccccc1
InChIKey: LQBCMMHTJOFOGM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 5.77, HBA 4, HBD 2, PSA 63.25, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccnc3ccsc23)cc1
InChIKey: UOYAJZYQQYKEKV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.46, ALogP 4.98, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4c(F)cccc4F)nc3)c2s1
InChIKey: PBGUBKKIKWALBU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 506.49, ALogP 5.12, HBA 8, HBD 2, PSA 111.03, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccnc3ccsc23)cc1F
InChIKey: OAXKCWUKTUSASW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.45, ALogP 5.12, HBA 5, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): c1c[nH]c(-c2ccc(OCCCN3CCCCC3)cc2)n1
InChIKey: FHBHXTHCXKMLDG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 285.39, ALogP 3.33, HBA 3, HBD 1, PSA 41.15, QED 0.83
Compound (SMILES): Cn1nccc1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: XBIDNEGDXXMQIB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 299.42, ALogP 3.34, HBA 4, HBD 0, PSA 30.29, QED 0.77
Compound (SMILES): c1ncc(-c2ccc(OCCCN3CCCCC3)cc2)o1
InChIKey: BRGURMHCXCHXFJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 286.38, ALogP 3.6, HBA 4, HBD 0, PSA 38.5, QED 0.76
Compound (SMILES): c1cc(C2=NCCO2)ccc1OCCCN1CCCCC1
InChIKey: HZEJDUONRSVLKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 288.39, ALogP 2.72, HBA 4, HBD 0, PSA 34.06, QED 0.75
Compound (SMILES): C1=C(c2ccc(OCCCN3CCCCC3)cc2)CCC1
InChIKey: ZSGUUFCXNQUDKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 285.43, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): c1cc(C2CCCCC2)ccc1OCCCN1CCCCC1
InChIKey: FBZSCRZWBGBTTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 301.47, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): c1cc(N2CCCCC2)ccc1OCCCN1CCCCC1
InChIKey: UBMOUNGQOGVEEQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 302.46, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): c1cc(C2CCCCO2)ccc1OCCCN1CCCCC1
InChIKey: ZYMQTVWPXPPWAB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 303.45, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): c1cc(C2CCOCC2)ccc1OCCCN1CCCCC1
InChIKey: NKRCEHXULWAAKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 303.45, ALogP 3.84, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): c1cc(-c2ccc3c(c2)OCO3)ccc1OCCCN1CCCCC1
InChIKey: SJTLVMWWYORGEH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 339.44, ALogP 4.34, HBA 4, HBD 0, PSA 30.93, QED 0.73
Compound (SMILES): COc1ccccc1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: QCBWHGJPALSFJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 325.45, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): O=C(c1ccccc1-c1ccc(OCCCN2CCCCC2)cc1)N1CCCCC1
InChIKey: BCFDOHOQDUCYBU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.57, ALogP 5.23, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: MJOSWDSZKHMYMF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 367.49, ALogP 4.79, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): CN(C)C1CCC(c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: NBCFVKKQKAXINS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 344.54, ALogP 4.53, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCCC4C)ccc3n2)cc1C#N
InChIKey: ABCLYDOXFRWKNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 370.5, ALogP 4.81, HBA 4, HBD 0, PSA 52.81, QED 0.66
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCCC4C)ccc3n2)cc1C(N)=O
InChIKey: CPBHHACTFPYERR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 388.52, ALogP 4.04, HBA 4, HBD 1, PSA 72.11, QED 0.72
Compound (SMILES): COC(=O)c1c(C)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: YYOMPWSMTVASEY-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.46, ALogP 4.01, HBA 6, HBD 0, PSA 68.46, QED 0.62
Compound (SMILES): COC(=O)c1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)on1
InChIKey: XDOIAYJZSYKQCS-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 365.43, ALogP 3.7, HBA 6, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): CC1CCCN1CCc1ccc2nc(-c3ccoc3)ccc2c1
InChIKey: ZTMMRPYTOJQXRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.41, ALogP 4.52, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CC1CCCN1CCc1ccc2nc(-c3ccsc3)ccc2c1
InChIKey: VWVKTJUUIXCTMF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 322.48, ALogP 4.99, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CC1CCCN1CCc1ccc2nc(-c3cccs3)ccc2c1
InChIKey: WCQVQORJCDHBCN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 322.48, ALogP 4.99, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cl.Fc1ccc(OC[C@@H]2CNCCO2)c2c1CCC2
InChIKey: HWEMEKZYQCJVEZ-PPHPATTJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 251.3, ALogP 1.68, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21.Cl
InChIKey: APFMVAHRFWBCDG-JUOYHRLASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human dopamine D1 receptor expressed in CHO-K1 cells by cAMP Hunter assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@H]1c3ccccc3CC[C@@H]1NCC2
InChIKey: GZVMGUGHKXWURO-QVNYQEOOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 15 mins
Measurement: EC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 281.36, ALogP 2.69, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@H]1c3ccccc3OC[C@@H]1NCC2
InChIKey: KJQQOYDHXMWIQZ-OZIFAFRSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 15 mins
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 283.33, ALogP 2.14, HBA 4, HBD 3, PSA 61.72, QED 0.65
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@H]1c3ccccc3SC[C@@H]1NCC2
InChIKey: MVHPCYDYQFJLCA-OZIFAFRSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 15 mins
Measurement: EC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 299.4, ALogP 2.85, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c(C2CCCC(C)(O)C2)c(OC)c1
InChIKey: CHAQYQZXDPQLIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 5055 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.58, ALogP 6.36, HBA 3, HBD 1, PSA 38.69, QED 0.51
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccc(F)cc3)c(=O)[nH]c2c1OC
InChIKey: BBWGUNCGUMXOLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.35, ALogP 2.61, HBA 4, HBD 2, PSA 80.42, QED 0.74
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc(F)cc3)c(=O)[nH]c12
InChIKey: JQYZYQKWXGNSIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.43, ALogP 3.78, HBA 4, HBD 2, PSA 80.42, QED 0.57
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c1OC
InChIKey: VLNYVUQPQVEPDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.38, ALogP 2.66, HBA 4, HBD 2, PSA 80.42, QED 0.7
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12
InChIKey: RMDYOOKUYKPFTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.46, ALogP 3.83, HBA 4, HBD 2, PSA 80.42, QED 0.52
Compound (SMILES): COc1ccc2cc(C(=O)NCC(F)c3ccccc3)c(=O)[nH]c2c1OC
InChIKey: RTTGKYVLNXUSQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.38, ALogP 2.99, HBA 4, HBD 2, PSA 80.42, QED 0.7
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCC(F)c3ccccc3)c(=O)[nH]c12
InChIKey: FNTMGRNAIKUGDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.46, ALogP 4.16, HBA 4, HBD 2, PSA 80.42, QED 0.52
Compound (SMILES): CCCCOc1c(OC)c([N+](=O)[O-])cc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12
InChIKey: LIFKXJIIMHZEDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.46, ALogP 3.74, HBA 6, HBD 2, PSA 123.56, QED 0.27
Compound (SMILES): COc1ccc2cc(C(=O)NCCF)c(=O)[nH]c2c1OC
InChIKey: LPCQYOUCWMGLMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.28, ALogP 1.24, HBA 4, HBD 2, PSA 80.42, QED 0.87
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCF)c(=O)[nH]c12
InChIKey: UTFVZMLLHUZJOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 2.41, HBA 4, HBD 2, PSA 80.42, QED 0.73
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCCF)c(=O)[nH]c12
InChIKey: JFSQXIGNGMVQLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.39, ALogP 2.81, HBA 4, HBD 2, PSA 80.42, QED 0.68
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCc3cn(CCF)nn3)c(=O)[nH]c12
InChIKey: MEWJSKBKQBTZIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.44, ALogP 2.21, HBA 7, HBD 2, PSA 111.13, QED 0.49
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCc3cn(CCF)nn3)c(=O)[nH]c12
InChIKey: UUDSOVGGCULQFR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in human U87 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.47, ALogP 2.25, HBA 7, HBD 2, PSA 111.13, QED 0.45
Compound (SMILES): CCCCCc1cc2cc(C(=O)OC)c(=O)[nH]c2c(O)c1OC
InChIKey: KTBLKVSTAPAASB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 319.36, ALogP 2.76, HBA 5, HBD 2, PSA 88.62, QED 0.63
Compound (SMILES): CCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12
InChIKey: PEAAKWGEQGHNHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 398.43, ALogP 3.44, HBA 4, HBD 2, PSA 80.42, QED 0.61
Compound (SMILES): CCCCCc1cc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c(O)c1OC
InChIKey: LJHKGTZIZBZIPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 426.49, ALogP 4.09, HBA 4, HBD 3, PSA 91.42, QED 0.45
Compound (SMILES): CCCCCc1cc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)n(C)c2c(O)c1OC
InChIKey: CRPILUDAQQEGIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 440.52, ALogP 4.1, HBA 5, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCN3CCOCC3)c(=O)n(C)c12
InChIKey: LUVUCWNTDYQNSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 431.53, ALogP 2.18, HBA 7, HBD 1, PSA 82.03, QED 0.58
Compound (SMILES): CCOc1c(OC)ccc2cc(C(=O)NCCc3ccncc3)c(=O)[nH]c12
InChIKey: YKIGQSJUNJMMKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 367.41, ALogP 2.3, HBA 5, HBD 2, PSA 93.31, QED 0.67
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccncc3)c(=O)[nH]c12
InChIKey: KITVSAAIKSNDDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 409.49, ALogP 3.47, HBA 5, HBD 2, PSA 93.31, QED 0.5
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)O)c(=O)[nH]c12
InChIKey: DXTCQUPFKZNOLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 291.3, ALogP 2.41, HBA 4, HBD 2, PSA 88.62, QED 0.8
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)c3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3c(c2)CCO3)CC1
InChIKey: UJXFGJVVDQWKQY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 526.39, ALogP 1.79, HBA 6, HBD 2, PSA 103.34, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIKey: MHTSQKQLTZCFPE-QJOMJCCJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.67, ALogP 3.26, HBA 5, HBD 2, PSA 105.82, QED 0.49
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)N/N=C1\C(=O)Nc2cc(C(=O)NCCCO)cc(Br)c21
InChIKey: TXSQSPOHYILMBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 501.34, ALogP 1.51, HBA 6, HBD 4, PSA 129.12, QED 0.34
Compound (SMILES): COc1ccc2c(c1Cl)/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2
InChIKey: IBASDVWZYUQEAO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 359.77, ALogP 2.07, HBA 5, HBD 3, PSA 100.02, QED 0.73
Compound (SMILES): Oc1ccc(Cc2nnc3ncc(-c4cccs4)nn23)cc1
InChIKey: RRHIHRSNRYYJOB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.35, ALogP 2.54, HBA 7, HBD 1, PSA 76.2, QED 0.63
Compound (SMILES): Fc1ccc(Cc2nnc3ncc(-c4ccccc4)nn23)cc1
InChIKey: VNQBFEFQEKDALB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.32, ALogP 2.92, HBA 5, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2n1
InChIKey: ALALJKSOACBDAH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in human HEK293 cells by radioligand binding assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 309.37, ALogP 2.92, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CNC(=O)CCc1c(-c2ccccc2)nc2ccc(OC)cn12
InChIKey: DNYPCVVQLANWLS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in human HEK293 cells by radioligand binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.37, ALogP 2.69, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COc1ccc2nc(-c3ccccc3)c(CCNC(C)=O)n2c1
InChIKey: PFEVVGKALCRUNC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in human HEK293 cells by radioligand binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.37, ALogP 2.69, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COc1ccc2nc(-c3ccccc3)c(CC(CO)NC(C)=O)n2c1
InChIKey: OGWZOWQWVDHDNQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in human HEK293 cells by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 2.05, HBA 5, HBD 2, PSA 75.86, QED 0.72
Compound (SMILES): O=C(C1CC(Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: XAQNCLSQQYEQMI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(C1CC(Oc2cccc(Cl)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: CYVDMGAAGFJWCN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): O=C(C1CC(Oc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: RKXDBMQRODRNSK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(C1CC(Oc2ccc(Cl)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: OQKSKCQEXCCVNW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): N#Cc1ccc(OC2CNC(C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: DCLRBWCBZZADCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 368.48, ALogP 1.75, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): N#Cc1ccc(OC2CNC(C(=O)N3CCCN(C4CCCC4)CC3)C2)cc1
InChIKey: DZMJATAIFBTELK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.51, ALogP 2.14, HBA 5, HBD 1, PSA 68.6, QED 0.86
Compound (SMILES): O=C(C1CC(Oc2ccc(F)cc2)CN1)N1CCCN(C2CCCC2)CC1
InChIKey: NMGQVIBOWRVISE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 375.49, ALogP 2.41, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COC(=O)N1CC(Oc2cccc(F)c2)CC1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: HBAYELCLYQCKKQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 419.5, ALogP 2.5, HBA 5, HBD 0, PSA 62.32, QED 0.75
Compound (SMILES): COC(=O)N1CC(Oc2ccc(F)cc2)CC1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: LDEGTNAWHNANQW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 419.5, ALogP 2.5, HBA 5, HBD 0, PSA 62.32, QED 0.75
Compound (SMILES): CCCNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: NYNGLJDGJBCTFR-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 386.56, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CCC(CO)NS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: POZXHGQMZWDEOP-ZZWBGTBQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 416.59, ALogP 3.43, HBA 4, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCC(O)C3)cc2)cc1
InChIKey: LJGLUGFCMXPVPW-ZZWBGTBQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 414.57, ALogP 3.14, HBA 4, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): COCC1CCCN1S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: JMFXYGTWEKIBLA-CGHJUBPDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.63, ALogP 4.18, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: WYEFRBILENQYOH-CZHHEZJISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cells membrane incubated for 90 mins
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 384.6, ALogP 7.79, HBA 2, HBD 2, PSA 40.46, QED 0.29
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)C4CCCO4)sc23)c(F)c1
InChIKey: ILEJENBOQJGTMF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 535.62, ALogP 5.65, HBA 7, HBD 2, PSA 89.55, QED 0.23
Compound (SMILES): Cn1cnc(-c2cc3cccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: LBHAQQVFFSPETP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 516.62, ALogP 6.29, HBA 6, HBD 2, PSA 68.18, QED 0.26
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1
InChIKey: QODHFZWQDAIVMY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.46, ALogP 3.29, HBA 8, HBD 1, PSA 103.53, QED 0.43
Compound (SMILES): Fc1ccc(Cc2nnc3ncc(-c4cccs4)nn23)cc1
InChIKey: WAHPXBKOUZHWJT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 311.35, ALogP 2.98, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)nc3)c2cc1OC
InChIKey: VNBTUVIGSBDLHI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.54, ALogP 4.5, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): CN1CCN(CCCNC(=O)c2cc(Br)c3c(c2)NC(=O)/C3=N\NC(=O)Cc2ccc3c(c2)CCO3)CC1
InChIKey: FBBCNKFRSXLMEJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-MET
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 583.49, ALogP 1.77, HBA 7, HBD 3, PSA 115.37, QED 0.32