lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(C)(C)C(=O)Nc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIKey: WXNYFVBWOQBXHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.51, ALogP 4.92, HBA 4, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2COC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: VQPHWWDDRJEBKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 401.47, ALogP 3.69, HBA 4, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: RGUHHMPVBDARCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 602.66, ALogP 5.97, HBA 6, HBD 2, PSA 90.46, QED 0.27
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIKey: MREPUGARIHJQHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.51, ALogP 4.32, HBA 4, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)C2(O)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: KFYMUIABJNFZCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 415.49, ALogP 4.41, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(C(=O)NC3CC3)ncc2c1
InChIKey: OUPGMLFAIMRROH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 320.37, ALogP 4.24, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1cc([C@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: MGAKERYLYVGEOF-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 401.39, ALogP 4.55, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): Cc1cc([C@@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: MGAKERYLYVGEOF-LJQANCHMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 401.39, ALogP 4.55, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): COc1ccncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: BFRPJEZRSVZJTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 319.36, ALogP 3.65, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1ccc(NS(=O)(=O)C2CCCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: LWFKELHKBDIHQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 449.58, ALogP 5.24, HBA 4, HBD 2, PSA 88.16, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)N2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: IIVPEXSRNREOAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 400.48, ALogP 4.8, HBA 3, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)N2CCS(=O)(=O)CC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: XTKWRNHXJJYHNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.57, ALogP 3.82, HBA 5, HBD 2, PSA 108.47, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: CQYLIOOJNGSRHH-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.54, ALogP 4.55, HBA 4, HBD 3, PSA 94.56, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)N2CCC[C@H]2CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: CQYLIOOJNGSRHH-QFIPXVFZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.54, ALogP 4.55, HBA 4, HBD 3, PSA 94.56, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)N2CC[C@@H](O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: BUSXOZOSXGTNSE-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 430.51, ALogP 4.16, HBA 4, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)N2CC[C@H](O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: BUSXOZOSXGTNSE-NRFANRHFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 430.51, ALogP 4.16, HBA 4, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): Cc1cnc(CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: JNRJAKMBRLAHPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 333.39, ALogP 3.45, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1ncc(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: HSGDLDHOLLJVSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 319.36, ALogP 3.66, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3CC3(F)F)ncc2c1
InChIKey: DMUUIELIZUQQGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 339.35, ALogP 4.2, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3C[C@H]3F)ncc2c1
InChIKey: ZAUJQZWLDBQKEZ-OMOCHNIRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 321.36, ALogP 3.9, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: ZAUJQZWLDBQKEZ-LWKPJOBUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 321.36, ALogP 3.9, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)NC2(C)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: GUZPHYLYVCKKNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 413.52, ALogP 5.23, HBA 3, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2(C)CCS(=O)(=O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: OTMWFQLEMSULOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 477.59, ALogP 3.87, HBA 5, HBD 2, PSA 105.23, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: FAVNHLBBUNRLAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 413.52, ALogP 5.23, HBA 3, HBD 2, PSA 71.09, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2CCOC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: QGCZJCLYDBEEPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 415.49, ALogP 4.08, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): COCCNC(=O)c1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIKey: XNIWSMFIBNKKLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 403.48, ALogP 3.93, HBA 4, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC(C)(C)CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: AEAKUTLWKRVNAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.51, ALogP 4.06, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2cnn(C)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: ADQSYGNVUQCCKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 425.49, ALogP 4.54, HBA 5, HBD 2, PSA 88.91, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: HJZAYVDPRUMWFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.49, ALogP 4.03, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): Cc1cncc(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: MVASNTODXNQBAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 317.39, ALogP 4.26, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1ccncc1-c1ccc2c(C#N)c(N)ncc2c1
InChIKey: KQTWYAIVSGXGBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 260.3, ALogP 3.06, HBA 4, HBD 1, PSA 75.59, QED 0.73
Compound (SMILES): Cc1ccncc1-c1ccc2c(C#N)c(NC(=O)C3CC3)ncc2c1
InChIKey: XXZGCHXUIAKYFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 328.38, ALogP 3.83, HBA 4, HBD 1, PSA 78.67, QED 0.79
Compound (SMILES): Cc1cc(C(=O)O)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: KTODOJCZZWDEPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.37, ALogP 3.65, HBA 4, HBD 2, PSA 92.18, QED 0.75
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(C(=O)NC3CCC3)ncc2c1
InChIKey: PWMDLECWQRELMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 334.39, ALogP 4.63, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1c(F)cc(C(=O)NC2COC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: XWGFKFXLSYBZBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 419.46, ALogP 3.83, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NC2COC2)c(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: LOMZCQGIVNWXOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 419.46, ALogP 3.83, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NC2CCOCC2)c(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: WPEVYSPLVDZIAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 447.51, ALogP 4.61, HBA 4, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): Cc1c(F)cc(NC(=O)C2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: RGWFWYOEZNZTNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.48, ALogP 5.44, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): Cc1cc(C(C)(C)O)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: PIUOKQXUOGNNFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.46, ALogP 4.79, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)C2CCC2)c(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: KUXJYRWVDPRJJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 417.48, ALogP 5.44, HBA 3, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2(C)COC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: TUWVOYNQIYKUSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.49, ALogP 4.08, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NC2(C)COC2)cc1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIKey: ZZGWUOONBJAZLX-RTWAWAEBSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 433.48, ALogP 4.03, HBA 4, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): Cc1cc([C@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: LTXJULOSIPKSDB-LEKXZLICSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 419.38, ALogP 4.5, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1cc([C@@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: LTXJULOSIPKSDB-WHJCRDCLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 419.38, ALogP 4.5, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): CNC(=O)Nc1cc2ccc(-c3cnccc3C)cc2cn1
InChIKey: YKSNHFYWUVHFEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 292.34, ALogP 3.36, HBA 3, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): O=C(Nc1cc2cnc(-c3cc(F)ccc3Cl)cc2cn1)C1CC1
InChIKey: UBJRQWLUFQBPNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 341.77, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1cc2c(Cl)nc(-c3ccccc3Cl)cc2cn1)C1CC1
InChIKey: HBJYBFDTRCDHLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 358.23, ALogP 4.95, HBA 3, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): Cc1nc(-c2ccccc2Cl)cc2cnc(NC(=O)C3CC3)cc12
InChIKey: IDFFXWIECVVHHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 337.81, ALogP 4.61, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C(Nc1cc2cnc(-c3ccccc3Cl)cc2cn1)C1CC1
InChIKey: FNZNKHMGGWAARB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 323.78, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(Nc1cc2cnc(-c3ccccc3Cl)c(O)c2cn1)C1CC1
InChIKey: MVVHOSDTUNMJDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.78, ALogP 4, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): O=C(Nc1cc2c(=O)[nH]c(-c3ccccc3Cl)cc2cn1)C1CC1
InChIKey: ZQCXHWQKPBOCPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.78, ALogP 3.59, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=C(Nc1cc2c[n+]([O-])c(-c3ccccc3Cl)cc2cn1)C1CC1
InChIKey: OVFCEYUVTJTSFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 339.78, ALogP 3.54, HBA 3, HBD 1, PSA 68.93, QED 0.59
Compound (SMILES): COc1nc(-c2ccccc2Cl)cc2cnc(NC(=O)C3CC3)cc12
InChIKey: VFXBZYUJHDYFJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.81, ALogP 4.31, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CCc1nc(-c2ccccc2Cl)cc2cnc(NC(=O)C3CC3)cc12
InChIKey: LBSCSPVPNWQYLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 351.84, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): O=C(Nc1cc2c(C3CC3)nc(-c3ccccc3Cl)cc2cn1)C1CC1
InChIKey: MLKFNFUGPCNQHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.85, ALogP 5.18, HBA 3, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): O=C(Nc1cc2cnc(C3CCCCC3)cc2cn1)C1CC1
InChIKey: PEHSBLYFVRSQFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.39, ALogP 4.03, HBA 3, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1ccncc1-c1cc2cnc(NC(=O)C3CC3)cc2cn1
InChIKey: QNJSMJIGXJIOIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 304.35, ALogP 3.35, HBA 4, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2cn1
InChIKey: VVMQFKFIPNVPHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 321.36, ALogP 4.09, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(C)[n+]1[O-]
InChIKey: KNHAVVVVHAKBJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 351.38, ALogP 3.64, HBA 3, HBD 1, PSA 68.93, QED 0.58
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c[n+]1[O-]
InChIKey: FGEMBNICMDVZJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 337.35, ALogP 3.33, HBA 3, HBD 1, PSA 68.93, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(C)n1
InChIKey: SSTBFMAOXFPFLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 335.38, ALogP 4.4, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(C#N)n1
InChIKey: TVZQGPYJSOUHOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 346.37, ALogP 3.96, HBA 4, HBD 1, PSA 78.67, QED 0.78
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(N2CCCCC2)n1
InChIKey: LUKMLXSWCKVFRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.49, ALogP 5.08, HBA 4, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(OC2CCCC2)n1
InChIKey: JZFPVXZUCJMHBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.47, ALogP 5.41, HBA 4, HBD 1, PSA 64.11, QED 0.62