lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cccnc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: WCAPSSJJGPPKBD-IUQRHOJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 599.86, ALogP 5.45, HBA 7, HBD 3, PSA 115.93, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccncc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: BOLUPDFBPJQHMF-IUQRHOJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 599.86, ALogP 5.45, HBA 7, HBD 3, PSA 115.93, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccccc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: HWBPBFJTUKXLLL-WYDLTDSDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 598.87, ALogP 6.05, HBA 6, HBD 3, PSA 103.04, QED 0.16
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccccc2F)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: UHBZHRDAJVKMDT-HIFPYCRASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 616.86, ALogP 6.19, HBA 6, HBD 3, PSA 103.04, QED 0.15
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cccc(F)c2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: RPUAXPGQXPXHFO-PACJAJDOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 616.86, ALogP 6.19, HBA 6, HBD 3, PSA 103.04, QED 0.15
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2c(F)cccc2F)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: YYMCWZUZYFMOPX-WCRLIRRASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 634.85, ALogP 6.33, HBA 6, HBD 3, PSA 103.04, QED 0.15
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cc(F)ccc2F)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: MUILKIUGKLONBB-FCANLQKBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 634.85, ALogP 6.33, HBA 6, HBD 3, PSA 103.04, QED 0.15
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cccc(Cl)c2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VBOWMNFGVYDHOE-PACJAJDOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 633.31, ALogP 6.7, HBA 6, HBD 3, PSA 103.04, QED 0.14
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cccc(OC)c2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: WYEPLMSYHZAWOW-CRNPUGFUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 628.9, ALogP 6.06, HBA 7, HBD 3, PSA 112.27, QED 0.14
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccc(OC)cc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VEIWKVNWCCWCLD-CRNPUGFUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 628.9, ALogP 6.06, HBA 7, HBD 3, PSA 112.27, QED 0.14
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccc(OC(F)(F)F)cc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: RCMMZYCYBGAYEO-PACJAJDOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 682.87, ALogP 6.95, HBA 7, HBD 3, PSA 112.27, QED 0.12
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccc3ccccc3c2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: HGSSPQZXPJXVTK-GIOOZNHKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 648.93, ALogP 7.2, HBA 6, HBD 3, PSA 103.04, QED 0.11
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CC2CCCCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: DQCCDOVMMZAYNZ-WYDLTDSDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 604.92, ALogP 6.78, HBA 6, HBD 3, PSA 103.04, QED 0.14
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VUYFWSJDKMVEJT-IUQRHOJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 621.9, ALogP 4.53, HBA 8, HBD 3, PSA 115.51, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CCOc2ccccc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: DWPCHNGQOZXIRA-CRNPUGFUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 628.9, ALogP 6.28, HBA 7, HBD 3, PSA 112.27, QED 0.13
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCc2ccccc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: KNPMWNPNMJZGSF-IUQRHOJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 570.82, ALogP 5.41, HBA 6, HBD 3, PSA 103.04, QED 0.18
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccccc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VWSCONRFIBZZGC-IEGYNWRZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 556.79, ALogP 5.02, HBA 6, HBD 3, PSA 103.04, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccccc2Cl)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: KVTRDAFQYWSKEL-WAGSKXDASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 591.23, ALogP 5.68, HBA 6, HBD 3, PSA 103.04, QED 0.18
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2cccc(OC)c2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: UIWCJNWRFBZUCO-MLGBOBCDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 586.81, ALogP 5.03, HBA 7, HBD 3, PSA 112.27, QED 0.19
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: DTWUFKRFPOMNPJ-IEGYNWRZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 616.84, ALogP 5.04, HBA 8, HBD 3, PSA 121.5, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccc3c(c2)OCO3)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: AOVKDNBQIDETJW-MROKUPSKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 600.8, ALogP 4.75, HBA 8, HBD 3, PSA 121.5, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2ccccn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: IKIVKKVVNWTJNV-RHWODROESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 557.78, ALogP 4.42, HBA 7, HBD 3, PSA 115.93, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H](C)c2ccc(Cl)cc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: FWOSUQORWIMYPY-KLCBFBTRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 591.23, ALogP 6.2, HBA 6, HBD 3, PSA 103.04, QED 0.18
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](C)c2ccc(Cl)cc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: FWOSUQORWIMYPY-LYCDMHPRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 591.23, ALogP 6.2, HBA 6, HBD 3, PSA 103.04, QED 0.18
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H](C)c2ccc(Br)cc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: ALNQDDZMEMGJHV-KLCBFBTRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 635.68, ALogP 6.31, HBA 6, HBD 3, PSA 103.04, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](C)c2ccc(Br)cc2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: ALNQDDZMEMGJHV-LYCDMHPRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 635.68, ALogP 6.31, HBA 6, HBD 3, PSA 103.04, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(C3CC3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: PRXFYOVXOWXYFP-XCUOUWGKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 629.89, ALogP 4.98, HBA 9, HBD 3, PSA 133.75, QED 0.16
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(C(C)(C)C)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: XCPXRMFSGGMHLU-IEGYNWRZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 645.93, ALogP 5.4, HBA 9, HBD 3, PSA 133.75, QED 0.16
Compound (SMILES): CCCCc1cn(CC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)C(C)C)nn1.Cl
InChIKey: LYRIBVPEPHSWTO-PACJAJDOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 645.93, ALogP 5.44, HBA 9, HBD 3, PSA 133.75, QED 0.14
Compound (SMILES): CCCCCCc1cn(CC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)C(C)C)nn1.Cl
InChIKey: WNLGAQWXAQLIMC-WVHOTPLISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 673.98, ALogP 6.22, HBA 9, HBD 3, PSA 133.75, QED 0.11
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(-c3ccccc3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: CKXXPYZVACSLPH-YIUCRBITSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 665.92, ALogP 5.77, HBA 9, HBD 3, PSA 133.75, QED 0.12
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(-c3ccc(C)cc3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: JJMYZBDMERWBJP-OAOAKUJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 679.95, ALogP 6.08, HBA 9, HBD 3, PSA 133.75, QED 0.12
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(-c3ccccn3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VVJRVSLHPUDDLX-LZVNPZGPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 666.91, ALogP 5.16, HBA 10, HBD 3, PSA 146.64, QED 0.13
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(CO)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: HBZLMJAAMOCQMH-RHWODROESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 619.85, ALogP 3.59, HBA 10, HBD 4, PSA 153.98, QED 0.15
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(CCO)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: LEJUKAIYPFHMFS-YAOJAVRNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 633.88, ALogP 3.63, HBA 10, HBD 4, PSA 153.98, QED 0.14
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(C(C)O)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: FIALKMIDSXJZKU-PZYYZXFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 633.88, ALogP 4.15, HBA 10, HBD 4, PSA 153.98, QED 0.15
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(C3(O)CCCC3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VGWWIEJZFPELCQ-IUQRHOJWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 673.94, ALogP 4.86, HBA 10, HBD 4, PSA 153.98, QED 0.14
Compound (SMILES): O=C(CCCCn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
InChIKey: GZUQMEGVOWUBQT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) by plate reader analysis using DiFMUP as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 889.99, ALogP 6.91, HBA 12, HBD 5, PSA 245.45, QED 0.06
Compound (SMILES): O=C(CCCCCn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
InChIKey: RYLFKTAIEBOOGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) by plate reader analysis using DiFMUP as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 904.01, ALogP 7.31, HBA 12, HBD 5, PSA 245.45, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cncc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: RJLKDGKEPBBBIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 60 mins by mesoscale multiplex assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HOQHLSXELYFJKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 511.59, ALogP 3.41, HBA 9, HBD 2, PSA 104.62, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: VJQPNQROUWVJQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 525.61, ALogP 3.72, HBA 9, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(Cc3ccccc3)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ZCFJOAWRVZWXRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 601.71, ALogP 5, HBA 9, HBD 2, PSA 104.62, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: WMIZCXCHYHEUIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Poly(Glu,Tyr)4:1 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 495.59, ALogP 3.71, HBA 8, HBD 2, PSA 95.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1
InChIKey: HWOFXAPUPWNIIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 60 mins by mesoscale multiplex assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.63, ALogP 3.96, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
InChIKey: RGZXAQQHXALOBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 60 mins by mesoscale multiplex assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.59, ALogP 3.91, HBA 9, HBD 2, PSA 110.61, QED 0.31
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN1CC[C@@H](N3Cc4ccccc4NC3=O)C1)C2
InChIKey: BUYVTPGEWYQFCF-RSPOEFSDSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Partial agonist activity at human muscarinic M4 acetylcholine receptor expressed in CHO cells co-expressing Galpha16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.53, ALogP 3.51, HBA 4, HBD 1, PSA 65.12, QED 0.82
Compound (SMILES): N=C(N)c1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1
InChIKey: TXPLLGOPPBIKLA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using biotinylated histone H4-derived peptide as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 273.26, ALogP 0.99, HBA 7, HBD 4, PSA 156.84, QED 0.28
Compound (SMILES): N=C(N)c1ccc(Nc2ncnc(Nc3ccc(C(N)=O)cc3)c2[N+](=O)[O-])cc1
InChIKey: YMFJPWDZQASLKM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using biotinylated histone H4-derived peptide as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 392.38, ALogP 2.25, HBA 8, HBD 5, PSA 185.94, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(Nc2ncnc(Nc3ccc(C(=N)N)cc3)c2[N+](=O)[O-])cc1
InChIKey: ATBDZWLXTLSQCB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using biotinylated histone H4-derived peptide as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 464.49, ALogP 4.5, HBA 9, HBD 5, PSA 181.18, QED 0.15
Compound (SMILES): N#Cc1ccc(Nc2ncnc(Nc3ccc(C(=N)N)cc3)c2[N+](=O)[O-])cc1
InChIKey: SHIUJOLGVWYPDY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) using biotinylated histone H4-derived peptide as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.36, ALogP 3.03, HBA 8, HBD 4, PSA 166.64, QED 0.22
Compound (SMILES): N=C(N)c1ccc(Nc2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])cc1
InChIKey: FTWVBCLEXXEQJM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using biotinylated histone H4-derived peptide as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.36, ALogP 2.88, HBA 9, HBD 4, PSA 161.31, QED 0.21
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(Cl)cc1
InChIKey: CIXKMQYKNWKSNZ-LCYFTJDESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of MAO-A in bovine brain mitochondria using serotonin as substrate preincubated for 30 mins measured after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 255.7, ALogP 3.83, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cccc(Br)c1
InChIKey: LYEPMDJQTHPUAP-LCYFTJDESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of MAO-A in bovine brain mitochondria using serotonin as substrate preincubated for 30 mins measured after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 300.15, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cccs1
InChIKey: QMTIIBUDOBNABZ-FLIBITNWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.29, ALogP 3.24, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(Br)s1
InChIKey: HBHNVADIVTWLTP-YFHOEESVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of MAO-A in bovine brain mitochondria using serotonin as substrate preincubated for 30 mins measured after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 306.18, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): NC[C@@H]1COC[C@H](c2ccccc2)O1
InChIKey: XNUYBCVZMSUNCN-GHMZBOCLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 1.1, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): NC[C@H]1COC[C@H](c2ccccc2)O1
InChIKey: XNUYBCVZMSUNCN-WDEREUQCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 1.1, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): CC[C@]1(c2ccccc2)COC[C@@H](CN)O1
InChIKey: GGLACHWGSCCZEZ-CHWSQXEVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.67, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): CC[C@]1(c2ccccc2)COC[C@H](CN)O1
InChIKey: GGLACHWGSCCZEZ-QWHCGFSZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 1.67, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): NC[C@@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: LCQJTGTYLDIXSS-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.39, ALogP 2.84, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): NC[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: LCQJTGTYLDIXSS-DLBZAZTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method in the presence of pentazocine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.39, ALogP 2.84, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): C=C1C2=C(C(=O)N1OC)[C@H](O)[C@@](C)(O)[C@H](CCCCC)O2
InChIKey: PQXBZFLVJGBOAD-XEGUGMAKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation at Tyr705 in human HeLa cells by Western blot analysis
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 297.35, ALogP 1.25, HBA 5, HBD 2, PSA 79.23, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c(OC)c1
InChIKey: GQWZBUKEJKGQTB-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin measured every 20 secs by spectrophotometric analysis
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 321.36, ALogP 1.08, HBA 6, HBD 2, PSA 99.34, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(=O)[nH]c(=S)n2CC(=O)NCCN)c(OC)c1
InChIKey: GCWRUOKJCAGWCP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.43, ALogP 0.66, HBA 7, HBD 3, PSA 111.37, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=O)[nH]c(=S)n2CCN)c(OC)c1
InChIKey: DEBGOBSRAFGHMO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin measured every 20 secs by spectrophotometric analysis
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 307.38, ALogP 1.55, HBA 6, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(=O)[nH]c(=S)n2CCO)c(OC)c1
InChIKey: SNPAWFZGNQNYDZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin measured every 20 secs by spectrophotometric analysis
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 308.36, ALogP 1.58, HBA 6, HBD 2, PSA 76.48, QED 0.82
Compound (SMILES): COc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1
InChIKey: CSLMGVWYJPEVLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 502.49, ALogP 5.14, HBA 6, HBD 2, PSA 92.79, QED 0.41
Compound (SMILES): COc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIKey: JCRMFUNQITWXKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 518.49, ALogP 5.02, HBA 7, HBD 2, PSA 102.02, QED 0.38
Compound (SMILES): COc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2ccc3[nH]ccc3c2)ccc1OC(F)(F)F
InChIKey: XHKWYWDUUNYFJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 556.54, ALogP 6.1, HBA 6, HBD 3, PSA 104.92, QED 0.22
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3cc(C(=O)OCCN(C)C)ccc3OC)c2)cn1
InChIKey: KALPMXWSLWGUIV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 548.52, ALogP 5.03, HBA 8, HBD 2, PSA 111.25, QED 0.34
Compound (SMILES): COc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIKey: CUEIYPPKIZVBFR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 519.48, ALogP 4.41, HBA 8, HBD 2, PSA 114.91, QED 0.4
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(OC)c(NC(=O)Nc2cc(-c3ccc4[nH]ccc4c3)ccc2OC(F)(F)F)c1
InChIKey: UXBZXPZHLCWZSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 584.6, ALogP 6.88, HBA 6, HBD 3, PSA 104.92, QED 0.17
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(OC)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2OC(F)(F)F)c1
InChIKey: FYZFYXXYWRMTHK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 576.57, ALogP 5.81, HBA 8, HBD 2, PSA 111.25, QED 0.26
Compound (SMILES): COc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1
InChIKey: OOTVHHLYUHRVRK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 558.6, ALogP 6.7, HBA 6, HBD 2, PSA 92.79, QED 0.27
Compound (SMILES): COc1ccc(C(=O)OCCN2CCOCC2)cc1NC(=O)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIKey: AEBKHNHQSDFCMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 561.52, ALogP 4.18, HBA 9, HBD 2, PSA 124.14, QED 0.37
Compound (SMILES): COc1ccc(C(=O)OCCN2CCOCC2)cc1NC(=O)Nc1cc(-c2cn[nH]c2)ccc1OC(F)(F)F
InChIKey: MTFWFGHOFSSYJX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 549.51, ALogP 4.12, HBA 8, HBD 3, PSA 127.04, QED 0.34
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4ccccc4F)c3)c12
InChIKey: KGDCLBSSFDWLFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4cccc(F)c4)c3)c12
InChIKey: JMWVJGHSDXJZGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4ccc(F)cc4)c3)c12
InChIKey: XPKJNIVSAVXPHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 361.38, ALogP 4.6, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4ccccc4Cl)c3)c12
InChIKey: LLWGAWRXMRZKOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 377.83, ALogP 5.11, HBA 3, HBD 4, PSA 95.83, QED 0.4
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)c12
InChIKey: FPQASQLLZBFDBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 377.83, ALogP 5.11, HBA 3, HBD 4, PSA 95.83, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(-c3cccc4[nH]nc(N)c34)c2)cc1
InChIKey: AGHIDPFKKQQVGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 357.42, ALogP 4.76, HBA 3, HBD 4, PSA 95.83, QED 0.43
Compound (SMILES): CC(C)c1cccc(NC(=O)Nc2cccc(-c3cccc4[nH]nc(N)c34)c2)c1
InChIKey: PNJKZZZAABVQNH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 385.47, ALogP 5.58, HBA 3, HBD 4, PSA 95.83, QED 0.37
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)c12
InChIKey: URZFTDXMFHPNRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 411.39, ALogP 5.47, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(-c3cccc4[nH]nc(N)c34)c2)c1
InChIKey: FZGVJGPXFUVCDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.42, ALogP 4.46, HBA 4, HBD 4, PSA 105.06, QED 0.42
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1cccc(-c2cccc3[nH]nc(N)c23)c1
InChIKey: ZESSTHJMWITPGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 371.44, ALogP 5.07, HBA 3, HBD 4, PSA 95.83, QED 0.4
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4ccc(F)c(F)c4)c3)c12
InChIKey: FQMXQPBFMGTLDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 379.37, ALogP 4.73, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4ccc(Cl)cc4Cl)c3)c12
InChIKey: AWYMTOMBTVFTEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 412.28, ALogP 5.76, HBA 3, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)c12
InChIKey: JPDZNMLWCXAWNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 479.38, ALogP 6.49, HBA 3, HBD 4, PSA 95.83, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(-c3cccc4[nH]nc(N)c34)c2)cc1Cl
InChIKey: OMBHMMNNKGXBDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 391.86, ALogP 5.42, HBA 3, HBD 4, PSA 95.83, QED 0.38
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c12
InChIKey: TUCYGKZCRIZNHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.83, ALogP 6.13, HBA 3, HBD 4, PSA 95.83, QED 0.31
Compound (SMILES): Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4nccs4)c3)c12
InChIKey: YMUQVGLMLGFMRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 350.41, ALogP 3.91, HBA 5, HBD 4, PSA 108.72, QED 0.45
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(CN(C)C)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: SLUCGFNYHNAZJF-MLGBOBCDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 646.92, ALogP 4.16, HBA 10, HBD 3, PSA 136.99, QED 0.16
Compound (SMILES): CCN(CC)Cc1cn(CC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)C(C)C)nn1.Cl
InChIKey: CTBNDZPHSCEDAW-CRNPUGFUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 674.97, ALogP 4.94, HBA 10, HBD 3, PSA 136.99, QED 0.13
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(CN(C(C)C)C(C)C)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: LTCKIIDVZKXULK-KKLWDDDWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 703.03, ALogP 5.72, HBA 10, HBD 3, PSA 136.99, QED 0.12
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(CN3CCCCC3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: DKEVCINAWRTQMY-WVHOTPLISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 686.98, ALogP 5.09, HBA 10, HBD 3, PSA 136.99, QED 0.14
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(CN3CCOCC3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: IGQGNVRYUAETJF-CRNPUGFUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin preincubated for 30 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 688.95, ALogP 3.93, HBA 11, HBD 3, PSA 146.22, QED 0.16
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: GARYHNNCUAMEQJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human Liver microsomes after 5 mins by LC-MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.35, ALogP 1.55, HBA 7, HBD 0, PSA 97.4, QED 0.56
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: VMQJQZZJFVZNTF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human Liver microsomes after 5 mins by LC-MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.24, ALogP 1.84, HBA 7, HBD 0, PSA 97.4, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)ncc3c(=O)n3ccnc23)c1
InChIKey: NKHMICLDWIUZLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin)
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 579.67, ALogP 3.84, HBA 11, HBD 2, PSA 121.92, QED 0.26
Compound (SMILES): N[C@@H](CSC1(c2ccccc2)c2ccccc2CCc2ccccc21)C(=O)O
InChIKey: MGXXIAGFVCXNGK-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.52, ALogP 4.22, HBA 3, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)O
InChIKey: WBOSHVRLUFZOTA-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.52, ALogP 5.24, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): COc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3CCc3ccccc32)cc1
InChIKey: FFZDQAVDHIXOIW-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.55, ALogP 4.23, HBA 4, HBD 2, PSA 72.55, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C3\C(=O)Nc4ccccc43)cc2-c2ccccc2)cc1
InChIKey: SOEGLISFSBBJCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 486.51, ALogP 2.27, HBA 7, HBD 3, PSA 148.54, QED 0.37