lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC(C)C)nc32)c1
InChIKey: FDEKMPDQEHGRKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)c1
InChIKey: ZZGGOXMEIWLVTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 512.62, ALogP 4.11, HBA 7, HBD 2, PSA 96.94, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4F)nc32)c1
InChIKey: NTELLZOPFKQQHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.58, ALogP 3.94, HBA 7, HBD 2, PSA 96.94, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C(C)C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: RXRZLNAQLIRKLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C3CC3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: AMFPVVQTYDTMMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 554.66, ALogP 4.34, HBA 8, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: QSMLEYYCYZLPGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 590.69, ALogP 5.38, HBA 8, HBD 2, PSA 106.17, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc4ccccc4c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: CAAQIXNRUIJYOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 640.75, ALogP 6.54, HBA 8, HBD 2, PSA 106.17, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: JARUUYXHPLGHLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 604.72, ALogP 5.38, HBA 8, HBD 2, PSA 106.17, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LUIPBUGZNLTUHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 666.79, ALogP 7.05, HBA 8, HBD 2, PSA 106.17, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(Oc4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: AIYPEEWHMFSHOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 682.79, ALogP 7.18, HBA 9, HBD 2, PSA 115.4, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(OCc4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HXIOWWFZWFQOMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 696.81, ALogP 6.96, HBA 9, HBD 2, PSA 115.4, QED 0.14
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1cccc(N)c1)C(=O)N(C)C2
InChIKey: AAFHSECTTHOVFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.57, ALogP 3.27, HBA 8, HBD 2, PSA 103.09, QED 0.54
Compound (SMILES): CCC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LEFZNHWPCLWHRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.63, ALogP 4.03, HBA 8, HBD 2, PSA 106.17, QED 0.47
Compound (SMILES): CCCCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2C[C@@H](CC)N(C(=O)OC(C)C)c3ccc(C(F)(F)F)cc32)n1
InChIKey: AWAZLOZXRYYSGA-RDGATRHJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 680.62, ALogP 8.81, HBA 7, HBD 0, PSA 76.38, QED 0.21
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C(C)C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: KBYPREHGFGVTAQ-QPPBQGQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 666.59, ALogP 8.59, HBA 7, HBD 0, PSA 76.38, QED 0.24
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C(C)(C)C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: IDEDJVXIRXQBEG-QPPBQGQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 680.62, ALogP 8.77, HBA 7, HBD 0, PSA 76.38, QED 0.24
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(C)C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: VBQYREGCPKREQS-RDGATRHJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 680.62, ALogP 8.67, HBA 7, HBD 0, PSA 76.38, QED 0.22
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC3CC3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: FPZNXSLKZZTRTG-RDGATRHJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 678.6, ALogP 8.42, HBA 7, HBD 0, PSA 76.38, QED 0.22
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC#N)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: RJKSOPSESGGXBX-OFNKIYASSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 663.55, ALogP 7.53, HBA 8, HBD 0, PSA 100.17, QED 0.24
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCC#N)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: LPEYQFKJCVSIJF-QPPBQGQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 677.57, ALogP 7.92, HBA 8, HBD 0, PSA 100.17, QED 0.22
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: XWYQUDYLRWEZAC-OFNKIYASSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 668.56, ALogP 7, HBA 8, HBD 1, PSA 96.61, QED 0.26
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCN)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: VKCTUQWVWVLYST-OFNKIYASSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 667.58, ALogP 6.97, HBA 8, HBD 1, PSA 102.4, QED 0.26
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(=O)O)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: XPTZGLLXMQHJCS-KNQAVFIVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 682.54, ALogP 7.1, HBA 8, HBD 1, PSA 113.68, QED 0.25
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(=O)OC)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: JGENTCMORZDZKA-OFNKIYASSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 696.57, ALogP 7.18, HBA 9, HBD 0, PSA 102.68, QED 0.18
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(N)=O)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: DGXMMPYBSIRUKJ-KNQAVFIVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 681.56, ALogP 6.5, HBA 8, HBD 1, PSA 119.47, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(=O)N(C)C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: CIYWEGKRVYOEGA-QPPBQGQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 709.61, ALogP 7.1, HBA 8, HBD 0, PSA 96.69, QED 0.23
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCO)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: VWIYJWPMVCKHKA-QPPBQGQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 682.59, ALogP 7.39, HBA 8, HBD 1, PSA 96.61, QED 0.24
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCN)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: QTJSXYMYYXOIKD-QPPBQGQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 681.6, ALogP 7.36, HBA 8, HBD 1, PSA 102.4, QED 0.24
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCCN(C)C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: KQGCHXSPJLWZGX-BVAGGSTKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 709.66, ALogP 7.96, HBA 8, HBD 0, PSA 79.62, QED 0.2
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCN3CC3)n2)C[C@H]1C
InChIKey: FXHUEGJXMWWRKL-OSPHWJPCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 679.59, ALogP 6.94, HBA 8, HBD 0, PSA 79.39, QED 0.19
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCN3CCCC3)n2)C[C@H]1C
InChIKey: ICYDNJGGBZMMSI-BCHFMIIMSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 707.64, ALogP 7.72, HBA 8, HBD 0, PSA 79.62, QED 0.22
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C3CCNCC3)n2)C[C@H]1C
InChIKey: DLCKQZFWXOFKGG-NSYGIPOTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 693.62, ALogP 7.55, HBA 8, HBD 1, PSA 88.41, QED 0.27
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C3CCN(C)CC3)n2)C[C@H]1C
InChIKey: WWQIVCKRTZFZMP-DWXRJYCRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 707.64, ALogP 7.89, HBA 8, HBD 0, PSA 79.62, QED 0.24
Compound (SMILES): CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C3CNC3)n2)C[C@H]1C
InChIKey: RLAXPKOFCAQUQV-CMJOXMDJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 665.56, ALogP 6.77, HBA 8, HBD 1, PSA 88.41, QED 0.29
Compound (SMILES): Cc1sc2nc[nH]c(=O)c2c1C
InChIKey: QAFMGDDXMIKGEY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 828000 nM (pChEMBL 3.0799999237060547)
Descriptors: MW 180.23, ALogP 1.6, HBA 3, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): CC(C)(C)c1cc2nc[nH]c(=O)c2s1
InChIKey: AMEMLELAMQEAIA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 208.29, ALogP 2.28, HBA 3, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): Cc1n[nH]c(=O)c2nc[nH]c12
InChIKey: VWFLSBXIOIZAFT-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 472000 nM (pChEMBL 3.3299999237060547)
Descriptors: MW 150.14, ALogP -0.05, HBA 3, HBD 2, PSA 74.43, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: HTFORVODJOZKSN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): CC1=CC(=O)OC2NN=C(C)C12
InChIKey: ISQWYYJEJUMLOI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 302000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 166.18, ALogP 0.41, HBA 4, HBD 1, PSA 50.69, QED 0.53
Compound (SMILES): CC(=O)Nc1nc2ccc(F)cc2s1
InChIKey: LBYMHLPIWBXKKI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 402000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 210.23, ALogP 2.39, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=c1[nH]ccn2nc3c(c12)CCCC3
InChIKey: YQKBERUHRFHVMR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 273000 nM (pChEMBL 3.559999942779541)
Descriptors: MW 189.22, ALogP 0.9, HBA 3, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): O=c1[nH]cnc2cc(-c3ccc(F)cc3)sc12
InChIKey: AUDPELUZZOKGLM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 122000 nM (pChEMBL 3.9100000858306885)
Descriptors: MW 246.27, ALogP 2.79, HBA 3, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CNc1csc2c(=O)[nH]cnc12
InChIKey: UZDKZNLKEKTXQS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 154000 nM (pChEMBL 3.809999942779541)
Descriptors: MW 181.22, ALogP 1.03, HBA 4, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): CN(C)c1csc2c(=O)[nH]cnc12
InChIKey: BNKOYXZZFWQQFA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 109000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 195.25, ALogP 1.05, HBA 4, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): O=C(Nc1csc2c(=O)[nH]cnc12)c1ccccc1
InChIKey: CCVKTEFUISSKDG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 271.3, ALogP 2.24, HBA 4, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): O=c1[nH]cnc2c(-c3ccccc3)csc12
InChIKey: KLHTXUMTNSNMNQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 228.28, ALogP 2.65, HBA 3, HBD 1, PSA 45.75, QED 0.7
Compound (SMILES): Cc1c(-c2ccc(F)cc2)sc2c(=O)[nH]cnc12
InChIKey: BBAOWCHOYMXJFS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 106000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 260.29, ALogP 3.1, HBA 3, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): O=c1[nH]cnc2c(-c3ccccc3)c(-c3ccc(F)cc3)sc12
InChIKey: QKRTWVMHGRGKDY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 322.36, ALogP 4.46, HBA 3, HBD 1, PSA 45.75, QED 0.59
Compound (SMILES): COc1ccc(-c2c(-c3ccc(F)cc3)sc3c(=O)[nH]cnc23)cc1OC
InChIKey: ZWXSAHCDNQDWKN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 382.42, ALogP 4.47, HBA 5, HBD 1, PSA 64.21, QED 0.57
Compound (SMILES): O=c1[nH]cnc2c(/C=C/c3ccccc3)c(-c3ccc(F)cc3)sc12
InChIKey: KJJHEHHFJAPRGJ-IZZDOVSWSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 348.4, ALogP 4.96, HBA 3, HBD 1, PSA 45.75, QED 0.57
Compound (SMILES): O=c1[nH]cnc2c(-c3cn[nH]c3)c(-c3ccc(F)cc3)sc12
InChIKey: BFIGKHCKIRQOJQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 312.33, ALogP 3.18, HBA 4, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): NC/C=C(/F)COc1ccccc1
InChIKey: QSDFWTFBQMZVBH-RMKNXTFCSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 181.21, ALogP 1.88, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): NC/C=C(\F)COc1ccccc1
InChIKey: QSDFWTFBQMZVBH-TWGQIWQCSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 181.21, ALogP 1.88, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): NC/C=C\COc1ccccc1
InChIKey: YTXIWVLFBPOIAU-PLNGDYQASA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.22, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.68
Compound (SMILES): NC/C=C/COc1ccccc1
InChIKey: YTXIWVLFBPOIAU-SNAWJCMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 163.22, ALogP 1.58, HBA 2, HBD 1, PSA 35.25, QED 0.68
Compound (SMILES): COc1ccc(OC/C(F)=C\CN)cc1
InChIKey: SZNNZQINCFBHDX-RMKNXTFCSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 211.24, ALogP 1.89, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): NC/C=C(/F)COc1ccc(Oc2ccccc2)cc1
InChIKey: ZKECKENZSFOAKR-JLHYYAGUSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 273.31, ALogP 3.67, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): NC/C=C(/F)COc1cccc(Cl)c1
InChIKey: QQPARXACSPKGBW-RUDMXATFSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 215.66, ALogP 2.53, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): CSc1ccc(OC/C(F)=C\CN)cc1
InChIKey: JTVDEDCMPNSESX-RMKNXTFCSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 227.3, ALogP 2.6, HBA 3, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(OC/C(F)=C\CN)cc1
InChIKey: FCYOQNRECMAIAJ-XYOKQWHBSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 237.32, ALogP 3.18, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NC/C=C(/F)COc1ccc(OC(F)(F)F)cc1
InChIKey: XYKNMIKMRJXQGN-VMPITWQZSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 265.21, ALogP 2.78, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): NC/C=C(/F)COc1ccc([N+](=O)[O-])cc1
InChIKey: MSNNEDUAEIXZDU-VMPITWQZSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 226.21, ALogP 1.79, HBA 4, HBD 1, PSA 78.39, QED 0.61
Compound (SMILES): NC/C=C(/F)COc1ccc(F)c(F)c1
InChIKey: WASPRTQJQMWTAE-XVNBXDOJSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 217.19, ALogP 2.16, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): NC/C=C(/F)COc1ccc(C(F)(F)F)cc1
InChIKey: YJEMLXGENHRZMS-WEVVVXLNSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 249.21, ALogP 2.9, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): NC/C=C(/F)COc1cccc(C(F)(F)F)c1
InChIKey: OWBAPWDINBFKSK-RUDMXATFSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 249.21, ALogP 2.9, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): NC/C=C(/F)COc1ccc(C(N)=O)cc1
InChIKey: YVXSKOJVHAUISZ-WEVVVXLNSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 224.24, ALogP 0.98, HBA 3, HBD 2, PSA 78.34, QED 0.78
Compound (SMILES): CN(C)C(=O)c1ccc(OC/C(F)=C\CN)cc1
InChIKey: GVGIJCYCOUWZRS-YRNVUSSQSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 252.29, ALogP 1.58, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)N2CCCC2)cc1
InChIKey: XLVKCYQLOWJBHS-NTUHNPAUSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 278.33, ALogP 2.11, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(OC/C(F)=C\CN)cc1
InChIKey: DJMLGTPFULEPML-GZTJUZNOSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 328.39, ALogP 3.15, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NC2CCCC2)cc1
InChIKey: XJTLIUXAOFUPSH-UKTHLTGXSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 292.35, ALogP 2.55, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: XVWFLTZRHVOLDH-GXDHUFHOSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 306.38, ALogP 2.94, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): NC/C=C(/F)COc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: ZHEASPQKHRFKHU-MHWRWJLKSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.36, ALogP 2.81, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): CC(NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1
InChIKey: KGAGLEIGFBFXTH-GZTJUZNOSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.39, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1
InChIKey: KGAGLEIGFBFXTH-SWEABUAFSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.39, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): C[C@H](NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1
InChIKey: KGAGLEIGFBFXTH-MPMPPSQCSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant SSAO/VAP1 assessed as H2O2 production by Resorufin/Amplex Red assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.39, ALogP 3.37, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CC1(C)OC(=O)N(Cc2ccccc2)C1=O
InChIKey: ZFJZAKGETLLQQC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using chromogenic substrate (N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide after 120 mins
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 219.24, ALogP 1.94, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2C(=O)OC(C)(C)C2=O)cc1
InChIKey: ZYRNCIWULACSEK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using chromogenic substrate (N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide after 120 mins
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 263.25, ALogP 1.59, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)OC(C)(C)C2=O)cc1
InChIKey: FXXBETJZKKPYFW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using chromogenic substrate (N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide after 120 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 283.31, ALogP 1.44, HBA 5, HBD 0, PSA 80.75, QED 0.82
Compound (SMILES): COc1ccc(C(=O)N2C(=O)OC(c3ccccc3)C2=O)cc1
InChIKey: ACZZFTFNDINVDC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using chromogenic substrate (N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide after 120 mins
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 311.29, ALogP 2.56, HBA 5, HBD 0, PSA 72.91, QED 0.81
Compound (SMILES): Cc1cc(-n2ccc3nnn(Cc4ccc5ncccc5c4)c3c2=O)sn1
InChIKey: LRNJTKPFQAYYGX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.43, ALogP 2.94, HBA 8, HBD 0, PSA 78.49, QED 0.49
Compound (SMILES): COc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIKey: OESNLUUWYQGKDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.46, ALogP 2.95, HBA 9, HBD 0, PSA 87.72, QED 0.46
Compound (SMILES): COCCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIKey: YHLFNYJSVQHEJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.51, ALogP 2.97, HBA 10, HBD 0, PSA 96.95, QED 0.35
Compound (SMILES): Cc1cc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)sn1
InChIKey: OQHITEJUTZFJMP-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.46, ALogP 3.5, HBA 8, HBD 0, PSA 78.49, QED 0.47
Compound (SMILES): COc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIKey: JVDYRYXVFKFESW-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.48, ALogP 3.51, HBA 9, HBD 0, PSA 87.72, QED 0.44
Compound (SMILES): O=C(C1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: CMYRRCQABXNUHE-LNFMTQTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 594.68, ALogP 4.79, HBA 7, HBD 2, PSA 94.48, QED 0.42
Compound (SMILES): O=C(C1CCN(c2cccc(C(F)(F)F)n2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: ZJHJRHOLIVTDGJ-JYUFKMNQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 595.67, ALogP 4.19, HBA 8, HBD 2, PSA 107.37, QED 0.44
Compound (SMILES): O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: CELIKIDZYOXJMB-QRQMUESOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 595.67, ALogP 4.19, HBA 8, HBD 2, PSA 107.37, QED 0.44
Compound (SMILES): O=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: SPIFANYBQBPTEP-BOSRLCDASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 596.66, ALogP 3.58, HBA 9, HBD 2, PSA 120.26, QED 0.44
Compound (SMILES): O=C(C1CCN(c2cc(C(F)(F)F)ncn2)CC1)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIKey: SHJGPNCQJMRRNB-BOSRLCDASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.66, ALogP 3.58, HBA 9, HBD 2, PSA 120.26, QED 0.44
Compound (SMILES): N#Cc1ccnc(N2CCC(C(=O)N3CC[C@H](N[C@H]4CC[C@@](O)(c5ccc(-c6ncccn6)cn5)CC4)C3)CC2)c1
InChIKey: IOTAVZSKYWFPSG-LNFMTQTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.68, ALogP 3.04, HBA 9, HBD 2, PSA 131.16, QED 0.47
Compound (SMILES): O=C(N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)C1(O)CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIKey: GGMJCJBGFPYRGS-MOMDTQCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 611.67, ALogP 3.3, HBA 9, HBD 3, PSA 127.6, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H]1/C=C/[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AUERTOWQSJBPPO-SGMIOLMCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 712.86, ALogP 0.61, HBA 7, HBD 11, PSA 260.43, QED 0.05
Compound (SMILES): C/C1=C\[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@@H]1Cc1ccc(O)cc1
InChIKey: PHCHIHSVNIVYCH-ILYQADPTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 726.88, ALogP 1, HBA 7, HBD 11, PSA 260.43, QED 0.05
Compound (SMILES): C/C1=C(/C)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=N)N
InChIKey: QRXBSCHWFCNZSX-MXRRXXMQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 740.91, ALogP 1.39, HBA 7, HBD 11, PSA 260.43, QED 0.06
Compound (SMILES): C/C1=C(/C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@@H]1Cc1ccc(O)cc1
InChIKey: QRXBSCHWFCNZSX-UOWXLKRASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 740.91, ALogP 1.39, HBA 7, HBD 11, PSA 260.43, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H]1CC[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JHWYHVSQDNGAPR-XKKQCYTCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 714.87, ALogP 0.84, HBA 7, HBD 11, PSA 260.43, QED 0.07
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: FZOZRYUHOMFSGD-ZXYZSCNASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 743.87, ALogP -0.73, HBA 8, HBD 11, PSA 280.74, QED 0.06
Compound (SMILES): CN1CCCC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: BBZGOLNDVQZCIH-CQSZACIVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 351.4, ALogP 4.03, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): CN1CCCC[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: BBZGOLNDVQZCIH-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.4, ALogP 4.03, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): COc1cc(O)c(C2CCCCN2)c2oc(-c3ccccc3)cc(=O)c12
InChIKey: NCKUKESTUWVGFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 3.99, HBA 5, HBD 2, PSA 71.7, QED 0.75
Compound (SMILES): CN1CCCC1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: YTRPTVLTUWVLKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.38, ALogP 3.64, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CN1CCC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: YTRPTVLTUWVLKO-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 337.38, ALogP 3.64, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CN1CCC[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: YTRPTVLTUWVLKO-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.38, ALogP 3.64, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(C3CCCN3)c(O)cc(O)c12
InChIKey: QFAVABBJYSVONF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 323.35, ALogP 3.3, HBA 5, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): CCCCCC(NC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: NUPCRABGLYUOME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.45, ALogP 4.71, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CCCCC[C@@H](NC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: NUPCRABGLYUOME-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 367.45, ALogP 4.71, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CCCCC[C@H](NC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: NUPCRABGLYUOME-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.45, ALogP 4.71, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): Cc1ccc(CC(COC(=O)C(C)(C)C)NC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIKey: UYSCQHZKSYIHKI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 505.71, ALogP 3.84, HBA 5, HBD 3, PSA 96.53, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)OCC(Cc1ccc(C(C)(C)C)cc1)NC(=S)NCc1ccc(NS(C)(=O)=O)cc1
InChIKey: FYYMPHFFTHWYQJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 533.76, ALogP 4.52, HBA 5, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): Cc1ccc(CC(COC(=O)C(C)(C)C)NC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: YNMZLGVEFKRTOM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 523.7, ALogP 3.98, HBA 5, HBD 3, PSA 96.53, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)OCC(Cc1ccc(C(C)(C)C)cc1)NC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HLCHPCYCZHFVOA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 551.75, ALogP 4.66, HBA 5, HBD 3, PSA 96.53, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1
InChIKey: PEUGYUVZJOMGPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 533.76, ALogP 4.69, HBA 5, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)c1ccc(C(C)(C)C)cc1
InChIKey: STAULMOPCIDUEU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of 45Ca2+ uptake
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 551.75, ALogP 4.83, HBA 5, HBD 3, PSA 96.53, QED 0.3