lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(CO)n1
InChIKey: BEFKMUYGGLNGGN-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 351.38, ALogP 3.59, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(Oc2ccccc2)n1
InChIKey: IYXFCPLUYBXEMC-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.45, ALogP 5.89, HBA 4, HBD 1, PSA 64.11, QED 0.44
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(-c2cccnc2)n1
InChIKey: WQERZQJKJFJFJW-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 398.44, ALogP 5.15, HBA 4, HBD 1, PSA 67.77, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(Nc2ccccc2)n1
InChIKey: OILJOIXWVIYWSO-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 412.47, ALogP 5.84, HBA 4, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(NC2CCCC2)n1
InChIKey: OLMCGMLUUUDEGH-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 404.49, ALogP 5.45, HBA 4, HBD 2, PSA 66.91, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(CF)n1
InChIKey: AYUXTKUYGHDHNH-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 353.37, ALogP 4.56, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(-c2ccnn2C)n1
InChIKey: TZFHXDXRZWOPSJ-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 401.45, ALogP 4.49, HBA 5, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(S(C)(=O)=O)n1
InChIKey: CJTDFLCWYUMWKH-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 399.45, ALogP 3.5, HBA 5, HBD 1, PSA 89.02, QED 0.73
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(-c2ccccc2)n1
InChIKey: FNKIYKGTKPAHGD-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 397.45, ALogP 5.76, HBA 3, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): Cc1nc(C)c(-c2nc(-c3cc(F)ccc3C)cc3cnc(NC(=O)C4CC4)cc23)s1
InChIKey: SLWKIQFMJJPTIE-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 432.52, ALogP 5.83, HBA 5, HBD 1, PSA 67.77, QED 0.44
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(-c2cnccc2C)n1
InChIKey: MWYGBLZNOSMEGL-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 412.47, ALogP 5.46, HBA 4, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(-c2ccncc2)n1
InChIKey: GZZFNNUPNABKCU-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 398.44, ALogP 5.15, HBA 4, HBD 1, PSA 67.77, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(-c2cc[nH]n2)n1
InChIKey: BDNGOKQBBAADOP-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 387.42, ALogP 4.48, HBA 4, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(-c2cnn(C)c2)n1
InChIKey: IIRWLCWDXDXWDH-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 401.45, ALogP 4.49, HBA 5, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(-c2cn[nH]c2)n1
InChIKey: XTDCAAWWUODPFK-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 387.42, ALogP 4.48, HBA 4, HBD 2, PSA 83.56, QED 0.54
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(C(C)(C)O)n1
InChIKey: SHJPSQWERCMJPB-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 379.44, ALogP 4.32, HBA 4, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): Cc1c2cc(NC(=O)C3CC3)ncc2cc(-c2ccccc2Cl)[n+]1[O-]
InChIKey: HAWBYORAGOJKCJ-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 353.81, ALogP 3.85, HBA 3, HBD 1, PSA 68.93, QED 0.57
Compound (SMILES): Cc1ccc(CO)cc1-c1cc2cnc(NC(=O)C3CC3)cc2cn1
InChIKey: IXMPLYXBXPMBBS-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 333.39, ALogP 3.45, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(OC2CCNCC2)n1
InChIKey: KGYLHBNHGJLHPU-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 420.49, ALogP 4.22, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(CN(C)C)n1
InChIKey: VAJKNVLITDEBMA-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 378.45, ALogP 4.15, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(N2CCNCC2)n1
InChIKey: RCCPBXFBUNAYKW-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 405.48, ALogP 3.5, HBA 5, HBD 2, PSA 70.15, QED 0.7
Compound (SMILES): CNCc1nc(-c2cc(F)ccc2C)cc2cnc(NC(=O)C3CC3)cc12
InChIKey: NSFHDRKFVVDACI-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 364.42, ALogP 3.81, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(OC2CCNC2)n1
InChIKey: CNZCKSZBAJRWRS-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 406.46, ALogP 3.83, HBA 5, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(C2CCOC2)n1
InChIKey: CJZVCOMNWGENDF-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 391.45, ALogP 4.6, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): Cc1ccncc1-c1cc2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2cn1
InChIKey: SUDZSZXCDIIYET-HIFRSBDPSA-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 322.34, ALogP 3.3, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): Cc1ccc2[nH]ncc2c1-c1cc2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2cn1
InChIKey: TUMYNXUFFFKFKN-HIFRSBDPSA-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 361.38, ALogP 3.78, HBA 4, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2(C)COC2)cc1-c1cc2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2cn1
InChIKey: MWZDYJDVUHQMCN-MOPGFXCFSA-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 434.47, ALogP 3.42, HBA 5, HBD 2, PSA 93.21, QED 0.64
Compound (SMILES): O=C(Nc1cc2ncc(-c3cc(F)ccc3Cl)cc2cn1)C1CC1
InChIKey: MTSOTIRSZKUEAH-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 341.77, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CCc1nc2cc(NC(=O)C3CC3)ncc2cc1-c1ccccc1Cl
InChIKey: RESHWACOYWTECP-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 351.84, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): O=C(Nc1cc2ccc(-c3c(Cl)cccc3Cl)nc2cn1)C1CC1
InChIKey: MRCPOCGFGBVRAQ-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.23, ALogP 4.95, HBA 3, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): OCc1cccc(Nc2cc3ccc(-c4ccccc4Cl)nc3cn2)c1
InChIKey: XMUHLGNGUOLFNT-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 361.83, ALogP 5.19, HBA 4, HBD 2, PSA 58.04, QED 0.53
Compound (SMILES): O=C(Nc1cc2ccc(-c3ccccc3Cl)nc2cn1)C1CC1
InChIKey: WPLUXKYTSUCRIV-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 323.78, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cc2cc(NC(=O)C3CC3)ncc2nc1-c1cc(F)ccc1Cl
InChIKey: JLBDGIWETORLNE-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.8, ALogP 4.75, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Cc1ccc(F)cc1-c1cc(C)c2cc(NC(=O)C3CC3)ncc2n1
InChIKey: MQKBGSQBJZGBEM-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.38, ALogP 4.4, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1ccc(F)cc1-c1cc(O)c2cc(NC(=O)C3CC3)ncc2n1
InChIKey: TVIZIXCYMOCLRG-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.35, ALogP 3.8, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): O=C(Nc1cc2ccc(C3(O)CCCCC3)nc2cn1)C1CC1
InChIKey: OXMXTRVMKFKNHZ-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 311.39, ALogP 3.13, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): O=C(Nc1cc2c(O)cc(-c3ccccc3Cl)nc2cn1)C1CC1
InChIKey: CCRWGGHSAZDLDA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.78, ALogP 4, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): O=C(Nc1cc2ccc(C3(O)CCCC3)nc2cn1)C1CC1
InChIKey: MIOWGSFEZXPGAP-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 297.36, ALogP 2.74, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): Cc1nc(Cl)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: VDGGHGDHQDOEMY-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 = 0.789 nM (pChEMBL 9.100000381469727)
Descriptors: MW 338.8, ALogP 4, HBA 4, HBD 1, PSA 67.77, QED 0.73
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3CCO3)ncc2c1
InChIKey: OEXCFPPVOQSKIN-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 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 319.36, ALogP 3.33, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(Nc1cc2ccc(Br)cc2cn1)C1CC1
InChIKey: FMSRHBBDHNSGCR-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 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 291.15, ALogP 3.35, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(Nc1cc2ccc(-c3c(F)cc(F)cc3Cl)cc2cn1)C1CC1
InChIKey: ARIUDROBLRPSSD-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 = 0.236 nM (pChEMBL 9.630000114440918)
Descriptors: MW 358.78, ALogP 5.18, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): O=C(Nc1cc2ccc(-c3c(F)ccc(F)c3Cl)cc2cn1)C1CC1
InChIKey: SDMZTCVKBHXHRC-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 = 0.164 nM (pChEMBL 9.789999961853027)
Descriptors: MW 358.78, ALogP 5.18, HBA 2, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): Cc1cccc(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: GICKHPGUFSHNIL-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 = 0.0709 nM (pChEMBL 10.149999618530273)
Descriptors: MW 320.37, ALogP 4.7, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cccc(Cl)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: MCWRDYCOSDQWDO-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 = 0.158 nM (pChEMBL 9.800000190734863)
Descriptors: MW 336.82, ALogP 5.21, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): O=C(Nc1cc2ccc(-c3cc(F)ccc3F)cc2cn1)C1CC1
InChIKey: HJYHIRVKZQJZJI-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 = 0.349 nM (pChEMBL 9.460000038146973)
Descriptors: MW 324.33, ALogP 4.53, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(Nc1cc2ccc(-c3c(F)cccc3F)cc2cn1)C1CC1
InChIKey: SLJRQXYYAFLHCC-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 = 0.175 nM (pChEMBL 9.760000228881836)
Descriptors: MW 324.33, ALogP 4.53, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: YLFZBCQOSPMSCC-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 = 0.116 nM (pChEMBL 9.9399995803833)
Descriptors: MW 320.37, ALogP 4.7, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: XTMNWGZJALEQJN-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 = 0.671 nM (pChEMBL 9.170000076293945)
Descriptors: MW 336.82, ALogP 5.21, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): O=C(Nc1cc2ccc(-c3ccncc3Cl)cc2cn1)C1CC1
InChIKey: NEVYUQQXHDGORL-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 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 323.78, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(Nc1cc2ccc(-c3ccncc3)cc2cn1)C1CC1
InChIKey: ULAQIRXCYKFERG-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 = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 289.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1cc2ccc(-c3cccnc3)cc2cn1)C1CC1
InChIKey: IWFROCNVGRFORN-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 = 0.712 nM (pChEMBL 9.149999618530273)
Descriptors: MW 289.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cccc(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: HEDRADRXHRAUPJ-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 = 0.204 nM (pChEMBL 9.6899995803833)
Descriptors: MW 316.4, ALogP 4.87, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(Nc1cc2ccc(-c3c(Cl)cccc3C(F)(F)F)cc2cn1)C1CC1
InChIKey: DEWHJDWTMZOWFT-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 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 390.79, ALogP 5.92, HBA 2, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): N#Cc1ccccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: XJZWNBMYKWIYJT-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 = 0.173 nM (pChEMBL 9.760000228881836)
Descriptors: MW 313.36, ALogP 4.12, HBA 3, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): O=C(Nc1cc2ccc(-c3ccccc3Cl)cc2cn1)C1CC1
InChIKey: WPQDAFSWFLPEBU-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 = 0.312 nM (pChEMBL 9.510000228881836)
Descriptors: MW 322.8, ALogP 4.9, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C(Nc1cc2ccc(-c3ccccc3F)cc2cn1)C1CC1
InChIKey: CRCWSWAHVSORNU-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 = 0.545 nM (pChEMBL 9.260000228881836)
Descriptors: MW 306.34, ALogP 4.39, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CN1CCN(c2nccc(Nc3cc4ccc(-c5c(Cl)cccc5Cl)cc4cn3)n2)CC1
InChIKey: JNCSWFMCADSKOZ-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 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 465.39, ALogP 5.49, HBA 6, HBD 1, PSA 57.18, QED 0.43
Compound (SMILES): Clc1cccc(Cl)c1-c1ccc2cc(Nc3ccnc(N4CCOCC4)n3)ncc2c1
InChIKey: LLDGTSVTAKSVGM-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 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 452.35, ALogP 5.58, HBA 6, HBD 1, PSA 63.17, QED 0.44
Compound (SMILES): CCc1cc(Nc2cc3ccc(-c4c(Cl)cccc4Cl)cc3cn2)nc(N2CCOCC2)n1
InChIKey: VSXINXXTSAHPEJ-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 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.4, ALogP 6.14, HBA 6, HBD 1, PSA 63.17, QED 0.37
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2ccc3cc(NC(C)=O)ncc3c2)c1F
InChIKey: LCMYIXXKZSKJIM-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 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.45, ALogP 4.29, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): Cc1c(-c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2)cnc([C@@H](O)C(F)(F)F)c1Cl
InChIKey: IWQCEBSBUKDCDT-GSTZGWFYSA-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 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.82, ALogP 5.15, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): Cc1c(-c2ccc3cc(NC(=O)C4C[C@@H]4F)ncc3c2)cnc([C@H](O)C(F)(F)F)c1Cl
InChIKey: IWQCEBSBUKDCDT-GDSKCEIESA-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 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.82, ALogP 5.15, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): Cc1ccncc1-c1cc2cnc(NC(=O)C3CC3F)cc2cn1
InChIKey: SUDZSZXCDIIYET-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 = 0.637 nM (pChEMBL 9.199999809265137)
Descriptors: MW 322.34, ALogP 3.3, HBA 4, HBD 1, PSA 67.77, QED 0.8