lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: YCGCPPLLDCDKSS-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 320.37, ALogP 4.7, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: YACLSUDPPCIYCW-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 336.82, ALogP 5.21, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): COc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: GNTKDMOMISWMKR-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 336.37, ALogP 4.4, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: UQAWIRVDQFEQED-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 364.42, ALogP 5.18, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: FFOBOGVTUSYUAL-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 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 303.37, ALogP 3.95, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cn1cc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
InChIKey: HSXOFYJETFEUAF-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 292.34, ALogP 2.98, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: ZLWXKBJMQVCKHP-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 306.37, ALogP 3.59, HBA 3, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): O=C(Nc1cc2ccc(-c3cc(O)ccc3Cl)cc2cn1)C1CC1
InChIKey: SBLMSIVORTXZKQ-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 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 338.79, ALogP 4.61, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: JFFWVBFNWDTRIH-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 338.36, ALogP 4.84, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(/N=C3/NC(C)(C)CO3)ncc2c1
InChIKey: KDZJMCWYMNJHSS-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 349.41, ALogP 4.74, HBA 3, HBD 1, PSA 46.51, QED 0.73
Compound (SMILES): O=C(Nc1cc2ccc(N3CCCC3)cc2cn1)C1CC1
InChIKey: VJYTZDUWPGJALW-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 281.36, ALogP 3.18, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(Nc1cc2ccc(C3CCCCC3)cc2cn1)C1CC1
InChIKey: GJPJBYRIPKQKNE-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 294.4, ALogP 4.63, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CN1CCN(c2ccc3cc(NC(=O)C4CC4)ncc3c2)CC1
InChIKey: WTCLGMFMFKLKRB-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 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 310.4, ALogP 2.34, HBA 4, HBD 1, PSA 48.47, QED 0.95
Compound (SMILES): O=C(Nc1cc2ccc(C3CCCC3)cc2cn1)C1CC1
InChIKey: XMKWAPBKVWWZEZ-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 280.37, ALogP 4.24, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCOCC3)ncc2c1
InChIKey: MCTGLXDIXYUNJD-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 364.42, ALogP 4.71, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCN(C)CC3)ncc2c1
InChIKey: RTEKPYVJZGLQPF-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 377.46, ALogP 4.63, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccncc3)ncc2c1
InChIKey: CCJXYAPWKUBRCT-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 357.39, ALogP 5, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccccc3F)ncc2c1
InChIKey: GFFPABCBIQQDFV-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 374.39, ALogP 5.74, HBA 2, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)cc1
InChIKey: NMSFNNKIWBXACD-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.43, ALogP 5.61, HBA 3, HBD 1, PSA 51.22, QED 0.5
Compound (SMILES): Cc1cccnc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: UCAUBPZPIXOSES-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 303.37, ALogP 3.95, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ncccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: BNECXWNAHJXDOO-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 303.37, ALogP 3.95, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1cc2ccc(-c3ccc4[nH]ccc4c3)cc2cn1)C1CC1
InChIKey: IAWCJAHPKZLXGZ-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 327.39, ALogP 4.73, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): O=C(Nc1cc2ccc(N3CCC(O)CC3)cc2cn1)C1CC1
InChIKey: HADBEUDAVFSISE-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 311.39, ALogP 2.54, HBA 4, HBD 2, PSA 65.46, QED 0.91
Compound (SMILES): O=C(Nc1cc2ccc(N3CCNCC3)cc2cn1)C1CC1
InChIKey: FXYDMFQWHGNRDK-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 296.37, ALogP 1.99, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): Cn1c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cccc1=O
InChIKey: QVFOUNHGWVXOGD-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.36, ALogP 2.95, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): CC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIKey: AKHXFPNTRDRWMA-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 294.33, ALogP 4.31, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)CC(F)(F)F)ncc2c1
InChIKey: TYHAKAAXVXNVHX-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 362.33, ALogP 5.24, HBA 2, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(C)(C)C)ncc2c1
InChIKey: WIAZQJWKXZAPGN-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 336.41, ALogP 5.33, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COCC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIKey: JOIPHUBVSRQSIL-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 324.36, ALogP 3.93, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): Cc1ccc(C#N)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: NSBDHYZJVCJMCD-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 327.39, ALogP 4.43, HBA 3, HBD 1, PSA 65.78, QED 0.77
Compound (SMILES): COc1cccc(C#N)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: PMJHOVLKCGONKC-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 343.39, ALogP 4.13, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): O=C(Nc1cc2ccc(-c3ccccn3)cc2cn1)C1CC1
InChIKey: OIPJLCWJCFSPBP-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 289.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: IWFDVJZHUXISJH-ZVAWYAOSSA-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 338.36, ALogP 4.65, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3C[C@H]3F)ncc2c1
InChIKey: IWFDVJZHUXISJH-QRWMCTBCSA-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 338.36, ALogP 4.65, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)CN(C)C)ncc2c1
InChIKey: PDTNDVYMFFZXMB-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 337.4, ALogP 3.85, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CCn1nccc1C(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIKey: PMWPUSLNYBUYFL-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 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 374.42, ALogP 4.82, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3cccc(F)c3)ncc2c1
InChIKey: LWXTUHDFMANJFZ-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.39, ALogP 5.74, HBA 2, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIKey: LXSVPKCCMBANTD-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 386.43, ALogP 5.61, HBA 3, HBD 1, PSA 51.22, QED 0.5
Compound (SMILES): COc1cccc(C(=O)Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)c1
InChIKey: ZNDYHXKMRVJCCK-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.43, ALogP 5.61, HBA 3, HBD 1, PSA 51.22, QED 0.5
Compound (SMILES): O=C(Nc1cc2ccc(-c3cccc4[nH]ccc34)cc2cn1)C1CC1
InChIKey: MDXOCQCFTULZPH-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 327.39, ALogP 4.73, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): N#Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: KREILUCQUNTRDL-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 349.34, ALogP 4.4, HBA 3, HBD 1, PSA 65.78, QED 0.76
Compound (SMILES): Cc1ccc(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: JLLTUBSBILQEOE-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 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 318.38, ALogP 4.26, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CCC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIKey: BIMHVIWEJQIWMC-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 308.36, ALogP 4.7, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(C)C)ncc2c1
InChIKey: CWTANYORWHRSCW-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.38, ALogP 4.94, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C(Nc1cc2ccc(-c3cncnc3)cc2cn1)C1CC1
InChIKey: QQPJIRCREUKDRQ-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 290.33, ALogP 3.04, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): Cc1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
InChIKey: IXXVMJAVFQYPGG-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 317.39, ALogP 4.26, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1nc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cs1
InChIKey: PTYCKWQMBJCGEK-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 309.39, ALogP 4.02, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1cc2ccc(-c3cc[nH]n3)cc2cn1)C1CC1
InChIKey: FTBRHXCAMHBFDF-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 278.32, ALogP 2.97, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cc1ncc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: ROXXQZPPJKZYHH-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 321.36, ALogP 4.09, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cn1ccc(=O)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIKey: PHIMECRTSAAERH-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 319.36, ALogP 2.95, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(F)(F)F)ncc2c1
InChIKey: NZSDTXQVYXRADS-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 348.3, ALogP 4.85, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): N#Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: FHLIHDNYEWQGLO-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 331.35, ALogP 4.26, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): N#Cc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: UPJLBEBTELPTEJ-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 347.81, ALogP 4.78, HBA 3, HBD 1, PSA 65.78, QED 0.74
Compound (SMILES): N#Cc1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: GZIGYNCFUJQPKH-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 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 331.35, ALogP 4.26, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(F)F)ncc2c1
InChIKey: XJXYBPSMCYPSRE-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 330.31, ALogP 4.55, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NS(C)(=O)=O)ncc2c1
InChIKey: DXKJINDNBLCELD-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 330.38, ALogP 3.72, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NS(=O)(=O)C3CC3)ncc2c1
InChIKey: CJLPCQRTSYLTJK-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 356.42, ALogP 4.25, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): CNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIKey: UUEHFZGAHRPXIL-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 309.34, ALogP 4.1, HBA 2, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): O=C(Nc1cc2ccc(Nc3ccccc3)cc2cn1)C1CC1
InChIKey: QYDAJQUEZNWAFH-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 303.37, ALogP 4.33, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): Cc1ncncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: UVRRISPSGGNCAX-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 304.35, ALogP 3.35, HBA 4, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): COc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIKey: YDRSBMHTBOTLLH-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 332.4, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: KTSGZASQBRUMLP-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 370.37, ALogP 5.58, HBA 2, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): Cc1ccc(N(C)C)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: PXVCHFANOLWOEZ-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 345.45, ALogP 4.62, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Cc1cnccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: FLRBEBAGCCZTBK-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 303.37, ALogP 3.95, HBA 3, HBD 1, PSA 54.88, QED 0.8