lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)N(C)C)ncc2c1
InChIKey: ZFOQAGMYOSWDBJ-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 323.37, ALogP 4.44, HBA 2, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): Cc1ccnc(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: CRBUIRUHADOYMP-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 317.39, ALogP 4.26, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1ncnc(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: LWRDVISAMUTIHK-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 318.38, ALogP 3.66, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1cc2ccc(OC3CCCCC3)cc2cn1)C1CC1
InChIKey: HYRVGDBKCLDUAS-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 310.4, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=C(Nc1cc2ccc(Sc3ccccc3)cc2cn1)C1CC1
InChIKey: CNLOENANXWJVCZ-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 320.42, ALogP 4.73, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cn1nccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: DYTKEKIFEQXKHD-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 292.34, ALogP 2.98, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): O=C(Nc1cc2ccc(-c3cncc(F)c3)cc2cn1)C1CC1
InChIKey: XQLSRVZPWIGSTL-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 307.33, ALogP 3.78, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3(O)CC3)ncc2c1
InChIKey: ALLUHAWZPXDZSO-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 336.37, ALogP 3.81, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): O=C(Nc1cc2ccc(-c3ccc[nH]3)cc2cn1)C1CC1
InChIKey: RLQRATFKULKRSP-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 277.33, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): N#Cc1ccc(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: ZHLWFKCXSWARJT-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 329.36, ALogP 3.83, HBA 4, HBD 2, PSA 86.01, QED 0.76
Compound (SMILES): Cc1c(O)cccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: RCDNRMJSPRVPQY-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 318.38, ALogP 4.26, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(C)C(F)(F)F)ncc2c1
InChIKey: WWCPCLHHGLYZOE-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 348.34, ALogP 5.71, HBA 2, HBD 1, PSA 24.92, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NCC3CC3)ncc2c1
InChIKey: RDKXFUHCKBZTQC-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 306.38, ALogP 5.17, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: FGHJECPELFXHCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 270.33, ALogP 3.37, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(Nc1cc2ccc(OC(F)F)cc2cn1)C1CC1
InChIKey: GQCKCEUFVGVAMR-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 278.26, ALogP 3.18, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2c(Cl)c(N)ncc2c1
InChIKey: QVJHCQIKDOQAQI-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 286.74, ALogP 4.58, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cc1cc(F)c(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: OPPDTNXAPSWOGR-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 336.37, ALogP 4.4, HBA 3, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): Cc1ccc(CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: JPGAWVNWKYEBGZ-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 332.4, ALogP 4.05, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): O=C(Nc1cc2ccc(-c3ccc(F)c(O)c3)cc2cn1)C1CC1
InChIKey: GOVOIXVRIHPBKJ-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 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 322.34, ALogP 4.1, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): Cc1ccc(C(N)=O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: OGXAYNYLHCFWLU-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 345.4, ALogP 3.66, HBA 3, HBD 2, PSA 85.08, QED 0.76
Compound (SMILES): CCNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIKey: KAPFMOKQZZOLGQ-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 323.37, ALogP 4.49, HBA 2, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2c(Cl)c(NC(=O)C3CC3)ncc2c1
InChIKey: TXQXOKCPYYYCKC-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 354.81, ALogP 5.35, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3CC3F)ncc2c1
InChIKey: ZAUJQZWLDBQKEZ-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 321.36, ALogP 3.9, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1c[nH]nc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: JBYDCSARJRKKHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 292.34, ALogP 3.28, HBA 3, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2c(Br)c(NC(=O)C3CC3)ncc2c1
InChIKey: ZHXAVWRUPRFBDR-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 399.26, ALogP 5.46, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=C(Nc1cc2ccc(Oc3ccccc3)cc2cn1)C1CC1
InChIKey: FGVNVEHARJRJAU-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 304.35, ALogP 4.38, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(Nc1cc2ccc(Oc3ccccc3Cl)cc2cn1)C1CC1
InChIKey: LULIBUGQDSMGDX-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 338.79, ALogP 5.03, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): O=C(Nc1cc2ccc(Oc3cccc(F)c3)cc2cn1)C1CC1
InChIKey: IGUCSICUYZLJOR-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 322.34, ALogP 4.51, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(Nc1cc2ccc(Oc3cccc(Cl)c3)cc2cn1)C1CC1
InChIKey: UQXHIHSYTCZFLA-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 338.79, ALogP 5.03, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): O=C(Nc1cc2ccc(Oc3ccc(F)cc3)cc2cn1)C1CC1
InChIKey: BBKWWYOHOJWDFY-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 322.34, ALogP 4.51, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(Nc1cc2ccc(Oc3cccnc3)cc2cn1)C1CC1
InChIKey: JBXIWLUGBXSIAJ-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 305.34, ALogP 3.77, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): COCCNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
InChIKey: QBCCKMQQPJHXPD-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 353.4, ALogP 4.12, HBA 3, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCNCC3)ncc2c1
InChIKey: DHTYMBJKDKSOPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.44, ALogP 4.29, HBA 3, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCN(C)C3)ncc2c1
InChIKey: DDEDFLHHJSCFHE-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 363.44, ALogP 4.24, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): CCN1CCC(C(=O)Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)CC1
InChIKey: HKNZRRHXPLWWLE-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 391.49, ALogP 5.02, HBA 3, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3CCN(C)CC3)ncc2c1
InChIKey: GOIIIHTXGPQDCW-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 360.46, ALogP 3.89, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2c(F)c(NC(=O)C3CC3)ncc2c1
InChIKey: IXOLODSOOXYIHW-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 338.36, ALogP 4.84, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCNC(=O)Nc1ncc2cc(-c3cc(F)ccc3C)ccc2c1Cl
InChIKey: GDRJNULNOYCWCM-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 357.82, ALogP 5.14, HBA 2, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ncc2cc(-c3cc(F)ccc3C)ccc2c1F
InChIKey: NRCMTBDSGQAUEW-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 341.36, ALogP 4.63, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)CC3CC3)ncc2c1
InChIKey: FONUOVUDHGRNNK-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 334.39, ALogP 5.09, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(Nc3cc(CO)ccn3)ncc2c1
InChIKey: MJXMHISKCNEGOQ-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 359.4, ALogP 4.98, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): O=C(Nc1cc2ccc(-c3cnccn3)cc2cn1)C1CC1
InChIKey: KAYFROJUCZIWER-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 290.33, ALogP 3.04, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): Cc1cnc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
InChIKey: BBMUGCIVBKAEGU-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 304.35, ALogP 3.35, HBA 4, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): O=C(Nc1cc2ccc(Oc3cncnc3)cc2cn1)C1CC1
InChIKey: ORIACJRMAXLHAQ-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 306.33, ALogP 3.17, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)NC(C)C)ncc2c1
InChIKey: DOYUPXWLUAPSSI-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 4.88, HBA 2, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)NC3COC3)ncc2c1
InChIKey: DSRKIDIIFYODLH-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 3.87, HBA 3, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(Nc3cccc(=O)[nH]3)ncc2c1
InChIKey: BLNHYXWJYSDFAE-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 nM (pChEMBL 7.679999828338623)
Descriptors: MW 345.38, ALogP 4.78, HBA 3, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): Cc1ncc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cc1F
InChIKey: YKFPUVWCWURPGY-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 321.36, ALogP 4.09, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cc1ccc(C(C)(C)O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: IPQONXMAQVMTJC-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 360.46, ALogP 4.79, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): COc1cccc(Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)n1
InChIKey: BZHBGTRPEKMCCL-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 359.4, ALogP 5.5, HBA 4, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)N3CCN(C)CC3)ncc2c1
InChIKey: HKYJREKNWHUPDY-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 378.45, ALogP 4.13, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): Cc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIKey: ZTLHIIDKKZSCBW-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 316.4, ALogP 4.87, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)ccn1
InChIKey: XEWJHQFDBSEJNB-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 303.37, ALogP 3.95, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cn1ccc(Oc2ccc3cc(NC(=O)C4CC4)ncc3c2)n1
InChIKey: KAZSYKHTMLHQIP-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 308.34, ALogP 3.11, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)NC3CCOCC3)ncc2c1
InChIKey: YSFPFOOQEAPXAS-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 379.44, ALogP 4.65, HBA 3, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): O=C(Nc1cc2ccc(-c3cccc4[nH]ncc34)cc2cn1)C1CC1
InChIKey: JKURHUYWRRJUSD-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 328.38, ALogP 4.13, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C(Nc1cc2ccc(-c3ccc4cn[nH]c4c3)cc2cn1)C1CC1
InChIKey: GKCDXLKOEUKFBB-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 328.38, ALogP 4.13, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C(Nc1cc2ccc(-c3ccnnc3)cc2cn1)C1CC1
InChIKey: LBHCIYXJVPFYKV-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 nM (pChEMBL 7.46999979019165)
Descriptors: MW 290.33, ALogP 3.04, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): Cc1nccnc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: LCCCUEGUURTFPQ-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 304.35, ALogP 3.35, HBA 4, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): CC(C)Nc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: AFEDJHCIOFSNSO-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 269.35, ALogP 3.4, HBA 3, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: AHIJWSZQOHIMAS-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 533.68, ALogP 5.56, HBA 5, HBD 2, PSA 77.57, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: SFPLGZCAHPZDAY-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 568.12, ALogP 6.21, HBA 5, HBD 2, PSA 77.57, QED 0.28
Compound (SMILES): CC(C)COc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: DXMADLWRRDOOSE-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 284.36, ALogP 3.62, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)OC(C)C)ncc2c1
InChIKey: MPCHNWRBVGJBED-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 338.38, ALogP 5.31, HBA 3, HBD 1, PSA 51.22, QED 0.7