lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC(C)N1c1ccc2cc(NC(=O)C3CC3F)ncc2c1
InChIKey: WFWPMSZDDHYTCF-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 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 313.38, ALogP 3.52, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1c(F)cncc1-c1cc2cnc(NC(=O)C3CC3F)cc2c[n+]1[O-]
InChIKey: CKFKKGDOSWBOHE-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 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 356.33, ALogP 2.67, HBA 4, HBD 1, PSA 81.82, QED 0.58
Compound (SMILES): Cc1c(F)cncc1-c1cc2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2cn1
InChIKey: RPLFEMGECJQJCF-OCCSQVGLSA-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 = 0.168 nM (pChEMBL 9.779999732971191)
Descriptors: MW 340.33, ALogP 3.44, HBA 4, HBD 1, PSA 67.77, QED 0.79
Compound (SMILES): O=C(Nc1cc2ccc(-c3cccc4[nH]nnc34)cc2cn1)C1CC1
InChIKey: KOLCFWOCFRIKQJ-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 = 0.0723 nM (pChEMBL 10.140000343322754)
Descriptors: MW 329.36, ALogP 3.52, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): O=C(Nc1cc2ccc(-c3cc(F)cc4[nH]ncc34)cc2cn1)C1CC1
InChIKey: QETXJUHOKNLFQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.158 nM (pChEMBL 9.800000190734863)
Descriptors: MW 346.37, ALogP 4.27, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): Cc1c(-c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2)cnc(C(C)(C)O)c1F
InChIKey: UYLZQXPYPSAXRX-WBVHZDCISA-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 = 0.268 nM (pChEMBL 9.569999694824219)
Descriptors: MW 397.43, ALogP 4.27, HBA 4, HBD 2, PSA 75.11, QED 0.69
Compound (SMILES): Cc1c(F)cncc1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIKey: UCEPCDMRMVOTNS-ZBFHGGJFSA-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 = 0.0186 nM (pChEMBL 10.729999542236328)
Descriptors: MW 339.35, ALogP 4.04, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1ccc[n+]([O-])c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: OSMJAPCZWGMKRO-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 = 0.0896 nM (pChEMBL 10.050000190734863)
Descriptors: MW 319.36, ALogP 3.19, HBA 3, HBD 1, PSA 68.93, QED 0.6
Compound (SMILES): Cc1cc([S+](C)[O-])ncc1-c1ccc2cc(NC(=O)C3CC3F)ncc2c1
InChIKey: PFBMFWZDBODONX-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 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.45, ALogP 3.64, HBA 4, HBD 1, PSA 77.94, QED 0.7
Compound (SMILES): Cc1cc([C@@H](N)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: JTMLSGGBBKYZLY-WHJCRDCLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 418.39, ALogP 4.46, HBA 4, HBD 2, PSA 80.9, QED 0.61
Compound (SMILES): Cc1cc([C@H](N)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: JTMLSGGBBKYZLY-LEKXZLICSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 418.39, ALogP 4.46, HBA 4, HBD 2, PSA 80.9, QED 0.61
Compound (SMILES): CCO[C@@H]1CC1C(=O)Nc1cc2ccc(-c3cnccc3C)cc2cn1
InChIKey: MMVLDNJVKIMPTF-WHCXFUJUSA-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 = 0.451 nM (pChEMBL 9.350000381469727)
Descriptors: MW 347.42, ALogP 3.97, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CCO[C@H]1CC1C(=O)Nc1cc2ccc(-c3cnccc3C)cc2cn1
InChIKey: MMVLDNJVKIMPTF-NNBQYGFHSA-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 = 0.451 nM (pChEMBL 9.350000381469727)
Descriptors: MW 347.42, ALogP 3.97, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): Cc1ccnc([C@@H](C)O)c1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: PZTMYTIVXKJTBY-PWBPUHETSA-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 = 0.802 nM (pChEMBL 9.100000381469727)
Descriptors: MW 365.41, ALogP 3.96, HBA 4, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): Cc1ccnc([C@@H](O)C(F)(F)F)c1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: XONWSRGXWACTJV-DZNRSUDRSA-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 = 0.398 nM (pChEMBL 9.399999618530273)
Descriptors: MW 419.38, ALogP 4.5, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1ccnc([C@H](O)C(F)(F)F)c1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: XONWSRGXWACTJV-KDBUZZBASA-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 = 0.398 nM (pChEMBL 9.399999618530273)
Descriptors: MW 419.38, ALogP 4.5, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1ccnc([C@H](C)O)c1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: PZTMYTIVXKJTBY-VUOHQMJNSA-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 = 0.802 nM (pChEMBL 9.100000381469727)
Descriptors: MW 365.41, ALogP 3.96, HBA 4, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): Cc1cc([C@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C(C)C)ncc2c1
InChIKey: VAGKNGZZTCJYNV-IBGZPJMESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 403.4, ALogP 4.8, HBA 4, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): Cc1cc([C@@H](O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C(C)C)ncc2c1
InChIKey: VAGKNGZZTCJYNV-LJQANCHMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 403.4, ALogP 4.8, HBA 4, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): Cc1cc(C(O)C(F)F)ncc1-c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: LQFDMNJARJYYBV-RCDNUKIMSA-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 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.39, ALogP 4.2, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): C[C@@H]1CCC(=O)N1c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: WRGQMIQWFKFVTM-PYUGYUQBSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 327.36, ALogP 3.05, HBA 3, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): C[C@H]1CCC(=O)N1c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIKey: WRGQMIQWFKFVTM-WAJWKUKPSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 327.36, ALogP 3.05, HBA 3, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)NC2CC(F)(F)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: IJXVBPZZKMOSKC-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 = 0.706 nM (pChEMBL 9.149999618530273)
Descriptors: MW 435.47, ALogP 5.09, HBA 3, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): Cc1cc(C(C)(C)O)ncc1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIKey: BBDRYSLUYVYOTH-AEFFLSMTSA-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 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 379.44, ALogP 4.13, HBA 4, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): Cc1cc(C(C)(C)O)ncc1-c1cc2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2cn1
InChIKey: UPKKASKNRGXJTD-ZBFHGGJFSA-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 = 0.218 nM (pChEMBL 9.65999984741211)
Descriptors: MW 380.42, ALogP 3.52, HBA 5, HBD 2, PSA 88, QED 0.72
Compound (SMILES): Cc1cc([C@H](O)C(F)(F)F)ncc1-c1cc2cnc(NC(=O)C3C[C@@H]3F)cc2cn1
InChIKey: NYHFSUBBKRBHFJ-HEXCHAGVSA-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 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 420.37, ALogP 3.89, HBA 5, HBD 2, PSA 88, QED 0.63
Compound (SMILES): Cc1cc([C@@H](O)C(F)(F)F)ncc1-c1cc2cnc(NC(=O)C3C[C@@H]3F)cc2cn1
InChIKey: NYHFSUBBKRBHFJ-AHLLLDNBSA-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 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 420.37, ALogP 3.89, HBA 5, HBD 2, PSA 88, QED 0.63
Compound (SMILES): Cc1cc[n+]([O-])cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: FCOQBQJBBSGUSC-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 = 0.167 nM (pChEMBL 9.779999732971191)
Descriptors: MW 319.36, ALogP 3.19, HBA 3, HBD 1, PSA 68.93, QED 0.6
Compound (SMILES): Cc1ccncc1-c1cc2c[n+]([O-])c(NC(=O)[C@@H]3C[C@@H]3F)cc2cn1
InChIKey: VJKONGATSGHUMT-HIFRSBDPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 338.34, ALogP 2.54, HBA 4, HBD 1, PSA 81.82, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC2(CO)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: ZFBHFWMDUSQOHM-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 = 0.586 nM (pChEMBL 9.229999542236328)
Descriptors: MW 429.52, ALogP 4.2, HBA 4, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): Cc1ccnc(CO)c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIKey: MDTXPAMYMXPVET-CVEARBPZSA-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 = 0.193 nM (pChEMBL 9.710000038146973)
Descriptors: MW 351.38, ALogP 3.39, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): O=C(Nc1cc2cnc(-c3ccccc3OC(F)(F)F)cc2cn1)[C@@H]1C[C@@H]1F
InChIKey: NNUPAWMLUQFZGQ-KGLIPLIRSA-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 391.32, ALogP 4.49, HBA 4, HBD 1, PSA 64.11, QED 0.67
Compound (SMILES): Cc1ccc2[nH]ncc2c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIKey: INDJTDRRAPMRRR-WBVHZDCISA-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 360.39, ALogP 4.38, HBA 3, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: NLMZZDBOWCREOP-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 = 0.417 nM (pChEMBL 9.380000114440918)
Descriptors: MW 399.49, ALogP 4.84, HBA 3, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NC2(C)CCC2)cc1-c1ccc2cc(N)ncc2c1
InChIKey: GAHNALQRGMIGFZ-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 345.45, ALogP 4.46, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC2(C)COC2)cc1-c1ccc2cc(N)ncc2c1
InChIKey: LERXBLWDFDJITP-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 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 347.42, ALogP 3.31, HBA 4, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): Cc1ncc(C(=O)NC2CCC2)cc1-c1ccc2cc(N)ncc2c1
InChIKey: JMLNFDYBHUUFGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 332.41, ALogP 3.47, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): Cc1ncc(C(=O)NC2(C)CCC2)cc1-c1ccc2cc(N)ncc2c1
InChIKey: QBDGDEHXWLRTAB-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 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 346.43, ALogP 3.86, HBA 4, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC2(C)COC2)c(F)c1-c1ccc2cc(N)ncc2c1
InChIKey: DVDIKHWFXLNNMN-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 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.41, ALogP 3.45, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC2(C)CCC2)cc1-c1ccc2c(Cl)c(N)ncc2c1
InChIKey: UPPHMXNBPGGRNX-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 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.89, ALogP 5.12, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): COc1cc2cnc(C(O)(c3cnn[nH]3)C(C)C)cc2cc1OC
InChIKey: FNQBQSDVRFAVIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assay: In the design of clinically safe and effective metalloenzyme inhibitors, use of the most appropriate metal-binding group for the particular target and clinical indication is critical. If a weakly binding metal-binding group is utilized, potency may be suboptimal. On the other hand, if a very tightly binding metal-binding group is utilized, selectivity for the target enzyme versus related metalloenzymes may be suboptimal. The lack of optimal selectivity can be a cause for clinical toxicity due to unintended inhibition of these off-target metalloenzymes. One example of such clinical toxicity is the unintended inhibition of human drug metabolizing enzymes such as CYP2C9, CYP2C19 and CYP3A4 by the currently-available prostate anticancer agent ketoconazole. It is believed that this off-target inhibition is caused primarily by the indiscriminate binding of the currently utilized 1-imidazole to iron in the active site of CYP2C9, CYP2C19 and CYP3A4.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 328.37, ALogP 2.26, HBA 6, HBD 2, PSA 93.15, QED 0.75
Compound (SMILES): COc1cc(Nc2c(CCc3ccccc3)nc3ccc(/C=C/C(=O)NO)cn23)cc(OC)c1OC
InChIKey: XRPNBJYGSCFQLF-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.54, ALogP 4.41, HBA 8, HBD 3, PSA 106.35, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc2nc(CCc3ccccc3)c(Nc3ccc4c(c3)OCO4)n2c1)NO
InChIKey: RDOWSBWCNULCQW-MDWZMJQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.48, ALogP 4.11, HBA 7, HBD 3, PSA 97.12, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc2nc(CCc3ccccc3)c(Nc3ccc(N4CCCCC4)cc3)n2c1)NO
InChIKey: GBMLPPKOENOKCV-WOJGMQOQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.6, ALogP 5.37, HBA 6, HBD 3, PSA 81.9, QED 0.18
Compound (SMILES): COCCNc1c(CCc2ccccc2)nc2ccc(/C=C/C(=O)NO)cn12
InChIKey: WUEQFUCCVISFDD-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.45, ALogP 2.7, HBA 6, HBD 3, PSA 87.89, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc2nc(CCc3ccccc3)c(NC3CCCCC3)n2c1)NO
InChIKey: MUOCNXRSCZQLCR-DTQAZKPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.51, ALogP 4.38, HBA 5, HBD 3, PSA 78.66, QED 0.31
Compound (SMILES): COCCNc1c(C(C)C)nc2ccc(/C=C/C(=O)NO)cn12
InChIKey: UBHHMTMDHUQAJI-FNORWQNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.38, ALogP 2.03, HBA 6, HBD 3, PSA 87.89, QED 0.31
Compound (SMILES): COCCNc1c(CC(C)(C)C)nc2ccc(/C=C/C(=O)NO)cn12
InChIKey: UGRWKQBWMIKPKM-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.43, ALogP 2.5, HBA 6, HBD 3, PSA 87.89, QED 0.31
Compound (SMILES): CCCCCc1nc2ccc(/C=C/C(=O)NO)cn2c1NCCOC
InChIKey: ZYPNCIKKMKWFBX-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 346.43, ALogP 2.64, HBA 6, HBD 3, PSA 87.89, QED 0.27
Compound (SMILES): COCCNc1c(CCC(=O)O)nc2ccc(/C=C/C(=O)NO)cn12
InChIKey: CJOMGDNSIUOZRC-ZZXKWVIFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 348.36, ALogP 0.93, HBA 7, HBD 4, PSA 125.19, QED 0.23
Compound (SMILES): CCc1nc2ccc(/C=C/C(=O)NO)cn2c1NCCOC
InChIKey: ZHLCTGRNQUSXPM-FNORWQNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.35, ALogP 1.47, HBA 6, HBD 3, PSA 87.89, QED 0.31
Compound (SMILES): CC(C)(C)Nc1c(C(=O)O)nc2ccc(/C=C/C(=O)NO)cn12
InChIKey: HBSYCYGWRBGURT-FNORWQNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 1.76, HBA 6, HBD 4, PSA 115.96, QED 0.39
Compound (SMILES): CCCCNc1c(CCCC)nc2ccc(/C=C/C(=O)NO)cn12
InChIKey: SXJKZNXSKKPHFU-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.43, ALogP 3.41, HBA 5, HBD 3, PSA 78.66, QED 0.28
Compound (SMILES): CC(C)Nc1c(C(C)C)nc2ccc(/C=C/C(=O)NO)cn12
InChIKey: OUMGKBMNFIMSGR-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 302.38, ALogP 2.8, HBA 5, HBD 3, PSA 78.66, QED 0.45
Compound (SMILES): COCCNc1c(CC(C)CC(C)(C)C)nc2ccc(/C=C/C(=O)NO)cn12
InChIKey: AWORPJUKCFAWMJ-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.51, ALogP 3.53, HBA 6, HBD 3, PSA 87.89, QED 0.26
Compound (SMILES): COCCNc1c(CC(C)CC(C)(C)C)nc2c(/C=C/C(=O)NO)cccn12
InChIKey: JSDKRWQDDSJMDN-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: BIOMOL Fluorescent-Based Assay: The assay has been carried out in 96 well format and the BIOMOL fluorescent-based HDAC activity assay has been applied. The reaction composed of assay buffer, containing 25 mM Tris pH 7.5, 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/ml BSA, tested compounds, an appropriate concentration of HDAC1 enzyme, 500 uM Flur de lys generic substrate for HDAC1 enzyme and subsequently was incubated at room temperature for 2 h. Flur de lys Developer was added and the reaction was incubated for 10 min. Briefly, deacetylation of the substrate sensitizes it to the developer, which then generates a fluorophore. The fluorophore is excited with 360 nm light and the emitted light (460 nm) is detected on a fluorometric plate reader (Tecan Ultra Microplate detection system, Tecan Group Ltd.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 3.53, HBA 6, HBD 3, PSA 87.89, QED 0.26