lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD19
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Binding constant for DCAMKL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Binding constant for RPS6KA5(Kin.Dom.2-C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding constant for DRAK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding constant for ROCK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Obg-like ATPase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTK5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Binding constant for CDK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Dynamin-like GTPase OPA1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O60313
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Binding constant for DAPK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding constant for MTOR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding constant for JAK2(JH1domain-catalytic) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding constant for PIK3CD kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding constant for PLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Pyridoxal kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00764
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: Binding constant for PRKX kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Phosphatidylethanolamine-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30086
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase OSR1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95747
Assay: Binding constant for OSR1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase, platelet type (SINGLE PROTEIN), Homo sapiens
UniProt: Q01813
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(E255K)-phosphorylated kinase domain
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(F317I)-non phosphorylated kinase domain
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(F317I)-phosphorylated kinase domain
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(F317L)-non phosphorylated kinase domain
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(F317L)-phosphorylated kinase domain
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(H396P)-non phosphorylated kinase domain
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(H396P)-phosphorylated kinase domain
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(M351T)-phosphorylated kinase domain
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(Q252H)-non phosphorylated kinase domain
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(Q252H)-phosphorylated kinase domain
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(T315I)-non phosphorylated kinase domain
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P22694
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(T315I)-phosphorylated kinase domain
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P22612
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(Y253F)-phosphorylated kinase domain
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54619
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1-non phosphorylated kinase domain
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase type II-alpha regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P13861
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1-phosphorylated kinase domain
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Binding constant for ABL2 kinase domain
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding constant for AKT1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding constant for CSF1R kinase domain
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: 26S proteasome regulatory subunit 6B (SINGLE PROTEIN), Homo sapiens
UniProt: P43686
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R) kinase domain
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L858R,T790M) kinase domain
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L861Q) kinase domain
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Uncharacterized protein FLJ45252 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZSR9
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(S752-I759del) kinase domain
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Ras-related protein Rab-27A (SINGLE PROTEIN), Homo sapiens
UniProt: P51159
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(T790M) kinase domain
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Ras-related protein Rab-6A (SINGLE PROTEIN), Homo sapiens
UniProt: P20340
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Binding constant for EPHA1 kinase domain
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Rab-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5HYI8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Binding constant for EPHA3 kinase domain
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Binding constant for FER kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-induced cMET autophosphorylation in human MKN45 cells preincubated for 1 hr followed by HGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Binding constant for FGR kinase domain
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 138.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding constant for GAK kinase domain
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: GTP-binding nuclear protein Ran (SINGLE PROTEIN), Homo sapiens
UniProt: P62826
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding constant for LCK kinase domain
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding constant for PRKCE kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding constant for ROCK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37