lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cc(C(=O)N[C@H]3CC[C@H](NC(=O)C(C)(C)CN4CCCC4)CC3)c3c(N)ncnn23)ccn1
InChIKey: GPNOZZOJBSSCEF-MXVIHJGJSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 534.67, ALogP 2.66, HBA 9, HBD 3, PSA 139.77, QED 0.4
Compound (SMILES): COc1cc(-c2cc(C(=O)N[C@H]3CC[C@H](OCC(C)(C)C)CC3)c3c(N)ncnn23)ccn1
InChIKey: ZYJAEJQDWAWYRQ-QAQDUYKDSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.56, ALogP 3.49, HBA 8, HBD 2, PSA 116.66, QED 0.59
Compound (SMILES): CC1CCN(C(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1
InChIKey: LDADVZBZIUXICI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.4, ALogP 2.25, HBA 6, HBD 1, PSA 89.41, QED 0.78
Compound (SMILES): CC(C)(C)C(OC(N)=O)C1CCN(C(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)C1
InChIKey: RZJHGWHDPRIOAV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 437.5, ALogP 2.35, HBA 8, HBD 2, PSA 141.73, QED 0.64
Compound (SMILES): COc1cc(-c2cc(C(=O)N3CCC(O)CC3)c3c(N)ncnn23)ccn1
InChIKey: SWDWFHCWEZBKFO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 368.4, ALogP 0.98, HBA 8, HBD 2, PSA 118.87, QED 0.71
Compound (SMILES): NCC1CCCN(C(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)C1
InChIKey: YEOAHYSTIQPWNG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 351.41, ALogP 1.18, HBA 7, HBD 2, PSA 115.43, QED 0.73
Compound (SMILES): CC(C)(C)N(CC1CCN(C(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1)C(=O)O
InChIKey: ZRZLFEUAKYYETA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 451.53, ALogP 3, HBA 7, HBD 2, PSA 129.95, QED 0.62
Compound (SMILES): CN(CCCN)C(=O)c1cc(-c2ccncc2)n2ncnc(N)c12
InChIKey: IUAJWZLQZWRKHY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 325.38, ALogP 0.79, HBA 7, HBD 2, PSA 115.43, QED 0.72
Compound (SMILES): NC(=O)c1cccc(-c2cc(C(=O)N[C@H]3CC[C@H](O)CC3)c3c(N)ncnn23)c1
InChIKey: VTOFNBOHAUUAEY-HDJSIYSDSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.44, ALogP 1.11, HBA 7, HBD 4, PSA 148.63, QED 0.52
Compound (SMILES): CC(C)Oc1cc(-c2cc(C(=O)NC3CCC(N)CC3)c3c(N)ncnn23)ccn1
InChIKey: YWCWONVZQXQWQT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 409.49, ALogP 2.16, HBA 8, HBD 3, PSA 133.45, QED 0.59
Compound (SMILES): Nc1ncnn2c(-c3ccnc(CCO)c3)cc(C(=O)NC3CCC(N)CC3)c12
InChIKey: CRBYQGKQHSXMAX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 395.47, ALogP 0.91, HBA 8, HBD 4, PSA 144.45, QED 0.5
Compound (SMILES): Nc1ncnn2c(-c3ccncc3)cc(C(=O)N[C@H]3CC[C@@H](O)CC3)c12
InChIKey: NVXDRDUPNNZETN-BETUJISGSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 352.4, ALogP 1.41, HBA 7, HBD 3, PSA 118.43, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNC(=O)c1cc(-c2ccncc2)n2ncnc(N)c12
InChIKey: KZISAATXMMLULU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.52, ALogP 2.8, HBA 8, HBD 3, PSA 136.53, QED 0.46
Compound (SMILES): Nc1ncnn2c(-c3ccncc3)cc(C(=O)NCCc3ccccn3)c12
InChIKey: YOKZFOYWWRZXLP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinase Assay: The effectiveness of compounds of the present invention as inhibitors of protein kinases can be readily tested by assays known to those skilled in the art. For example, in vitro protein kinase assays may be conducted with a relevant purified protein kinase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of CK2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 10 uM of peptide substrate (RRRADDSDDDDD-NH2), [gamma-33P]ATP (10 uCi) at 25 uM (CK2A1) or 5 uM (CK2A2), 20 mM Hepes (pH 7.4), 100 mM NaCl, 10 mM MgCl2, 0.25 mM dithiothreitol, Brij-35 at 0.015%, and recombinant CK2A1 (10 nM, Invitrogen) or CK2A2 (5 nM, Upstate Biotechnology). Reaction mixtures were incubated at 30 C. for 1 hour, and reaction products were captured by binding to phosphocellulose (P81) filter plates. Incorporation of radioactive phosphate into the peptide substrate was determined.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.39, ALogP 1.74, HBA 7, HBD 2, PSA 111.09, QED 0.56
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(Br)c1N
InChIKey: HSARPVRSWGKTBT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The FLIPR protocol consists of two substance additions. Initially, the compounds to be tested (10 uM) are pipeted onto the cells and the Ca2+ influx is compared with the control (capsaicin 10 uM). Information is gained therefrom in percentage activation relative to the Ca2+ signal after addition of 10 uM of capsaicin (CP). After incubation for 5 minutes, 100 nM of capsaicin are applied and the influx of Ca2+ is likewise determined. Desensitizing agonists and antagonists lead to suppression of the Ca2+ influx. The percentage inhibition is calculated in comparison with the maximum inhibition achieved with 10 uM of capsaicin.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 515.37, ALogP 4.55, HBA 5, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2cccc(F)c2)CC1
InChIKey: LKTWGXXEXUQVMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: FLIPR Assay: The FLIPR protocol consists of two substance additions. Initially, the compounds to be tested (10 uM) are pipeted onto the cells and the Ca2+ influx is compared with the control (capsaicin 10 uM). Information is gained therefrom in percentage activation relative to the Ca2+ signal after addition of 10 uM of capsaicin (CP). After incubation for 5 minutes, 100 nM of capsaicin are applied and the influx of Ca2+ is likewise determined. Desensitizing agonists and antagonists lead to suppression of the Ca2+ influx. The percentage inhibition is calculated in comparison with the maximum inhibition achieved with 10 uM of capsaicin.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.43, ALogP 4.33, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2c(F)cccc2F)CC1
InChIKey: LAINCCALWZHWME-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: FLIPR Assay: The FLIPR protocol consists of two substance additions. Initially, the compounds to be tested (10 uM) are pipeted onto the cells and the Ca2+ influx is compared with the control (capsaicin 10 uM). Information is gained therefrom in percentage activation relative to the Ca2+ signal after addition of 10 uM of capsaicin (CP). After incubation for 5 minutes, 100 nM of capsaicin are applied and the influx of Ca2+ is likewise determined. Desensitizing agonists and antagonists lead to suppression of the Ca2+ influx. The percentage inhibition is calculated in comparison with the maximum inhibition achieved with 10 uM of capsaicin.
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 427.42, ALogP 4.47, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2cc(F)ccc2F)CC1
InChIKey: STPIQBLJAJXJGI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The FLIPR protocol consists of two substance additions. Initially, the compounds to be tested (10 uM) are pipeted onto the cells and the Ca2+ influx is compared with the control (capsaicin 10 uM). Information is gained therefrom in percentage activation relative to the Ca2+ signal after addition of 10 uM of capsaicin (CP). After incubation for 5 minutes, 100 nM of capsaicin are applied and the influx of Ca2+ is likewise determined. Desensitizing agonists and antagonists lead to suppression of the Ca2+ influx. The percentage inhibition is calculated in comparison with the maximum inhibition achieved with 10 uM of capsaicin.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.42, ALogP 4.47, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2cc(Br)cc(Br)c2)CC1
InChIKey: JQXQCNIDGXVPQD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: FLIPR Assay: The FLIPR protocol consists of two substance additions. Initially, the compounds to be tested (10 uM) are pipeted onto the cells and the Ca2+ influx is compared with the control (capsaicin 10 uM). Information is gained therefrom in percentage activation relative to the Ca2+ signal after addition of 10 uM of capsaicin (CP). After incubation for 5 minutes, 100 nM of capsaicin are applied and the influx of Ca2+ is likewise determined. Desensitizing agonists and antagonists lead to suppression of the Ca2+ influx. The percentage inhibition is calculated in comparison with the maximum inhibition achieved with 10 uM of capsaicin.
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 549.23, ALogP 5.72, HBA 3, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cc(F)c(N)c(F)c2)CC1
InChIKey: KOJARYJLVZXXMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: FLIPR Assay: The FLIPR protocol consists of two substance additions. Initially, the compounds to be tested (10 uM) are pipeted onto the cells and the Ca2+ influx is compared with the control (capsaicin 10 uM). Information is gained therefrom in percentage activation relative to the Ca2+ signal after addition of 10 uM of capsaicin (CP). After incubation for 5 minutes, 100 nM of capsaicin are applied and the influx of Ca2+ is likewise determined. Desensitizing agonists and antagonists lead to suppression of the Ca2+ influx. The percentage inhibition is calculated in comparison with the maximum inhibition achieved with 10 uM of capsaicin.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 456.46, ALogP 4.62, HBA 4, HBD 2, PSA 71.25, QED 0.51
Compound (SMILES): CCCCOc1ccc2[nH]c(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)cc2c1
InChIKey: XIGWDTLDLMHFCU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.5, ALogP 4.53, HBA 6, HBD 3, PSA 114.61, QED 0.26
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(NS(C)(=O)=O)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: OALGSXHIRDEVKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 449.5, ALogP 2.72, HBA 7, HBD 4, PSA 151.55, QED 0.3
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6ccc(N7CCOCC7)nc6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: RCYHCFDDBFAHNT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.58, ALogP 4.25, HBA 8, HBD 3, PSA 130.74, QED 0.29
Compound (SMILES): CCCCc1ccc2cc(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)[nH]c2c1
InChIKey: SOLHEZQXFSKDQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.5, ALogP 4.69, HBA 5, HBD 3, PSA 105.38, QED 0.35
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6cnn(C)c6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: QSTFLZOOJVWRBM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzyme Inhibition Assay: The FGFR1-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR1 enzyme (Carna Biosciences, cat. 08-133). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 436.48, ALogP 3.75, HBA 7, HBD 3, PSA 123.2, QED 0.36
Compound (SMILES): COc1ncccc1-c1ccc2cc(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)[nH]c2c1
InChIKey: YMWNLONTKXQMAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.5, ALogP 4.42, HBA 7, HBD 3, PSA 127.5, QED 0.32
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(C6CC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: LFPRKVXYLRYTJA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 396.45, ALogP 4.23, HBA 5, HBD 3, PSA 105.38, QED 0.4
Compound (SMILES): COc1ccccc1-c1ccc2cc(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)[nH]c2c1
InChIKey: UZJUXSBJDWBORI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 462.51, ALogP 5.03, HBA 6, HBD 3, PSA 114.61, QED 0.31
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6ccccc6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: AQWDWTGCVNYFBN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 432.49, ALogP 5.02, HBA 5, HBD 3, PSA 105.38, QED 0.34
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6cncc(S(C)(=O)=O)c6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: PKVOTNHPZNFTAB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 511.57, ALogP 3.82, HBA 8, HBD 3, PSA 152.41, QED 0.3
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6cccnn6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: CMJAXSJYFIZZMQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.46, ALogP 3.81, HBA 7, HBD 3, PSA 131.16, QED 0.36
Compound (SMILES): COCCOc1ccc2[nH]c(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)cc2c1
InChIKey: IGWDLODVRIEGNQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.47, ALogP 3.38, HBA 7, HBD 3, PSA 123.84, QED 0.27
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(OCC6CC6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: HEVVAJIKBWBWSD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 426.48, ALogP 4.14, HBA 6, HBD 3, PSA 114.61, QED 0.35
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc6c(cc5[nH]4)OC(F)(F)O6)c3N)ccc2[nH]1
InChIKey: SHTARXDORUZIAD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.38, ALogP 3.67, HBA 7, HBD 3, PSA 123.84, QED 0.37
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6ccc(F)cn6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: KHSGFGUZFDJBCR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 451.47, ALogP 4.55, HBA 6, HBD 3, PSA 118.27, QED 0.34
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(Cl)c(OCC6CC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: ONDLQNORJPRVQM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.93, ALogP 4.79, HBA 6, HBD 3, PSA 114.61, QED 0.31
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(Cl)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: UTNNTOYFWYQAJK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.83, ALogP 4, HBA 5, HBD 3, PSA 105.38, QED 0.4
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4ccc5cc[nH]c5c4)c3N)ccc2[nH]1
InChIKey: LPGUBECPFWELLC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.39, ALogP 3.35, HBA 5, HBD 3, PSA 105.38, QED 0.43
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(F)(F)F)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: QTURBRSPQSBVKB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 424.39, ALogP 4.37, HBA 5, HBD 3, PSA 105.38, QED 0.37
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5c(F)cc(Br)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: KESJSLSZDNGMAM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 453.27, ALogP 4.25, HBA 5, HBD 3, PSA 105.38, QED 0.36
Compound (SMILES): Cc1ccc(-c2ccc3cc(C(=O)c4cnn(-c5ccc6[nH]c(C)nc6c5)c4N)[nH]c3c2)cn1
InChIKey: RVDIEUJUJGRHHU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.5, ALogP 4.72, HBA 6, HBD 3, PSA 118.27, QED 0.34
Compound (SMILES): COc1ncc(Cl)cc1-c1ccc2cc(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)[nH]c2c1
InChIKey: YUQWQAFXEWVXRJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497.95, ALogP 5.08, HBA 7, HBD 3, PSA 127.5, QED 0.29
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6cccs6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: ZNZYFMYRTLTNIO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.52, ALogP 5.08, HBA 6, HBD 3, PSA 105.38, QED 0.33
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)C4=CC5C=C(C(=O)N6CCC(F)(F)C6)C=CC5N4)c3N)ccc2[nH]1
InChIKey: CUZNDTRYWVRYQO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.5, ALogP 2.66, HBA 7, HBD 3, PSA 121.93, QED 0.48
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6CC(C)OC(C)C6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: NMNCNSNYQUWXHG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzyme Inhibition Assay: The FGFR2-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR2 enzyme prepared using a baculovirus expression system. Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 497.56, ALogP 3.6, HBA 7, HBD 3, PSA 134.92, QED 0.32