lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCC#N)C(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: ANCWGBJTBAFDIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 353.43, ALogP 1.97, HBA 5, HBD 1, PSA 92.15, QED 0.91
Compound (SMILES): CC1CC2(CCCN(c3ncnc4[nH]ccc34)C2)N1C(=O)CC#N
InChIKey: LERHPWCVTYPIOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 324.39, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC1CN(c2ncnc3[nH]ccc23)CC2(CCN2C(=O)CC#N)C1
InChIKey: MZMDRPCGALXDIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 324.39, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): N#CCC(=O)N1CCC12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: LXGHRYUICAKWBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 296.33, ALogP 1.05, HBA 5, HBD 1, PSA 88.91, QED 0.89
Compound (SMILES): CC1CCC2(CCN2C(=O)CC#N)CN1c1ncnc2[nH]ccc12
InChIKey: SJUNGZYVBAAXHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 324.39, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC1N(c2ncnc3[nH]ccc23)CCC12CCN2C(=O)CC#N
InChIKey: JDVCEJSYHJDDQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.36, ALogP 1.44, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC1(C)CN(C(=O)CC#N)C12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: XOSMEQOCKMFFJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.42, ALogP 2.08, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): C=CCOCCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: SJGPYEBIAUTPRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 369.47, ALogP 2.51, HBA 5, HBD 1, PSA 74.35, QED 0.63
Compound (SMILES): CC(O)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: RMIDCDGTWBFPNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 329.4, ALogP 1.3, HBA 5, HBD 2, PSA 85.35, QED 0.87
Compound (SMILES): N#CCC(=O)N1CCCC12CN(c1ncnc3[nH]ccc13)CCC2(F)F
InChIKey: BGEBGCJWXNOHDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 360.37, ALogP 2.08, HBA 5, HBD 1, PSA 88.91, QED 0.89
Compound (SMILES): N#CCC(=O)N1CCCC12CN(c1ncnc3[nH]ccc13)CC2(F)F
InChIKey: RKCGLHBAEDOBNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 346.34, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.89
Compound (SMILES): CC1CC2(CCCN2C(=O)CC#N)CN1c1ncnc2[nH]ccc12
InChIKey: JGXUWCHHZGRURE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 324.39, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC1N(c2ncnc3[nH]ccc23)CCC12CCCN2C(=O)CC#N
InChIKey: IYDLRLWVPRJBCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 324.39, ALogP 1.83, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): CC1(C)CN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: BIXLIKGUBVDLAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.39, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): COCCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: VMGIXLGJGUYGNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.43, ALogP 1.96, HBA 5, HBD 1, PSA 74.35, QED 0.92
Compound (SMILES): CC1CCN(C(=O)CC#N)C12CN(c1ncnc3[nH]ccc13)CC2(F)F
InChIKey: VXNMBDRGIPLBFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.37, ALogP 1.93, HBA 5, HBD 1, PSA 88.91, QED 0.88
Compound (SMILES): CC1(C)CCN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: IRKRUMKFBUIGLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.42, ALogP 2.08, HBA 5, HBD 1, PSA 88.91, QED 0.91
Compound (SMILES): C[C@H](O)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIKey: RMIDCDGTWBFPNH-WHUIICBVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 kinase domain (aa781-end)) which were coexpressed in Sf21 cells and purified by Ni2+/NTA agarose were used.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.4, ALogP 1.3, HBA 5, HBD 2, PSA 85.35, QED 0.87
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(F)c(-c4ccc5cc(NC(=O)C6CC6)ncc5c4)c3)cc2)CC1
InChIKey: JEIXPJRASSVARG-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 537.64, ALogP 5.39, HBA 5, HBD 2, PSA 77.57, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)c(-c4ccc5cc(NC(=O)C6CC6)ncc5c4)c3)cc2)CC1
InChIKey: SKQONWVDCNGVHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 554.09, ALogP 5.9, HBA 5, HBD 2, PSA 77.57, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: COBCLXOADZOQNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 399.49, ALogP 5.3, HBA 3, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): C[C@H](CO)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: OHDAQYLVBQIISH-NSHDSACASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP 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 284.36, ALogP 2.75, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): C[C@@H](CO)Cc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: OHDAQYLVBQIISH-LLVKDONJSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP 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 284.36, ALogP 2.75, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)C2CCOC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: ROUKOTHIYUQBSA-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 415.49, ALogP 4.53, HBA 4, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): Cc1cc(C(C)(C)O)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: AMHARFPWEABOCW-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 361.45, ALogP 4.18, HBA 4, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): CNC(=O)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
InChIKey: URIOXVSWIXONNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 360.42, ALogP 3.31, HBA 4, HBD 2, PSA 83.98, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)N2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: HUBXBUOZYMNBHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 430.51, ALogP 4.42, HBA 4, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2CN(C)CCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: FMYZYMZLTNSQMW-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 444.54, ALogP 3.83, HBA 5, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)N2CCCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: OMEPDKPBROMBIH-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 414.51, ALogP 5.19, HBA 3, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)N2CCOC(CO)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: UFLBJYGCWWASSV-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 460.53, ALogP 3.78, HBA 5, HBD 3, PSA 103.79, QED 0.54
Compound (SMILES): CC(C)Sc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: PIGYIXQDQYDDKP-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 286.4, ALogP 4.08, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC(C)[S+]([O-])c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: IEXDQZJCDPSHJI-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 302.4, ALogP 3.1, HBA 3, HBD 1, PSA 65.05, QED 0.88
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: KSAMDFSXJGHOJC-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 318.4, ALogP 2.77, HBA 4, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): O=C(Nc1cc2ccc(-c3cnccc3C(F)(F)F)cc2cn1)C1CC1
InChIKey: JPUZLHAHIDATHF-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 357.34, ALogP 4.66, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Cc1c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cnc(CO)c1F
InChIKey: GLUGUUHXZDUMOL-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 351.38, ALogP 3.59, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): COc1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
InChIKey: VJCOHBOMJQNYLY-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 333.39, ALogP 3.96, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1cc2ccc(OC3COC[C@@H]3O)cc2cn1)C1CC1
InChIKey: UHXWQRJLJDTKDQ-MLCCFXAWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP 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 314.34, ALogP 1.72, HBA 5, HBD 2, PSA 80.68, QED 0.9
Compound (SMILES): O=C(Nc1cc2ccc(OC3COC[C@H]3O)cc2cn1)C1CC1
InChIKey: UHXWQRJLJDTKDQ-GICMACPYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP 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 314.34, ALogP 1.72, HBA 5, HBD 2, PSA 80.68, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C3CCCN3C)cc2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: LGSGFTMLNOAYCK-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 504.63, ALogP 6.58, HBA 4, HBD 2, PSA 74.33, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C3CCN(C)C3)cc2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: LGQOJDDTQJSHAG-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 504.63, ALogP 6.23, HBA 4, HBD 2, PSA 74.33, QED 0.33
Compound (SMILES): Cc1nc(N)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: WCWAUISFUISMIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 319.37, ALogP 2.93, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cc1c(NC(=O)C2CCOCC2)cncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: NGOYUTUOMRLHIE-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 430.51, ALogP 4.32, HBA 5, HBD 2, PSA 93.21, QED 0.63
Compound (SMILES): Cc1ccncc1-c1ccc2cc(N)ncc2c1
InChIKey: PGRUVSWBGYRKOS-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): CC[C@@H](O)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
InChIKey: ZVFYUIBNLRHUCH-HXUWFJFHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP 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 361.45, ALogP 4.4, HBA 4, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): CC[C@H](O)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
InChIKey: ZVFYUIBNLRHUCH-FQEVSTJZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP 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 361.45, ALogP 4.4, HBA 4, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)C2COCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: KAEZRAWJVXAPDA-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 431.49, ALogP 3.91, HBA 5, HBD 2, PSA 89.55, QED 0.64
Compound (SMILES): Cc1ncc(N)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: MICNYVBLERQWLL-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 318.38, ALogP 3.54, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): Cc1cc([C@@H](C)O)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: GUWOFQJDSDHCOO-CYBMUJFWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 347.42, ALogP 4.01, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): Cc1cc([C@H](C)O)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: GUWOFQJDSDHCOO-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 347.42, ALogP 4.01, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): O=C(Nc1cc2ccc(OC3CCC[C@@H]3O)cc2cn1)C1CC1
InChIKey: FSLNTPWBGLDJGV-VYRBHSGPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP 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 312.37, ALogP 2.88, HBA 4, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): O=C(Nc1cc2ccc(OC3CCCC[C@H]3O)cc2cn1)C1CC1
InChIKey: AJMMLIAKOKIMHO-TZHYSIJRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.4, ALogP 3.27, HBA 4, HBD 2, PSA 71.45, QED 0.9
Compound (SMILES): O=C(Nc1cc2ccc(OC3CCCC[C@@H]3O)cc2cn1)C1CC1
InChIKey: AJMMLIAKOKIMHO-BHWOMJMDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.4, ALogP 3.27, HBA 4, HBD 2, PSA 71.45, QED 0.9
Compound (SMILES): Cc1ncc(NC(=O)C2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: NQHIUDGJCDRJTP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.51, ALogP 4.32, HBA 5, HBD 2, PSA 93.21, QED 0.63
Compound (SMILES): O=C(Nc1cc2ccc(NCCO)cc2cn1)C1CC1
InChIKey: LLDWONNBZGRZFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 271.32, ALogP 1.99, HBA 4, HBD 3, PSA 74.25, QED 0.78
Compound (SMILES): Cc1ccc2[nH]ncc2c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: NNRHKWUPNDZNRT-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 342.4, ALogP 4.44, HBA 3, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): Cc1ncc2[nH]ncc2c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: NKSGNMVUYWBPFF-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 343.39, ALogP 3.83, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc(N)ncc2c1
InChIKey: PLZYRMKHJIQAKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.6, ALogP 4.79, HBA 5, HBD 2, PSA 74.49, QED 0.44
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)[C@H]3C[C@H]3F)ncc2c1
InChIKey: ZAUJQZWLDBQKEZ-DOTOQJQBSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 321.36, ALogP 3.9, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1
InChIKey: ZAUJQZWLDBQKEZ-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 321.36, ALogP 3.9, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ccncc1-c1ccc2cc(NC(=O)C3C4COCC43)ncc2c1
InChIKey: QCHHMWZUXOCRPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 345.4, ALogP 3.44, HBA 4, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): Cc1cnc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: IIDUBQLXIITGNI-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 321.36, ALogP 4.09, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Cc1cc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c(C)cn1
InChIKey: CYYRBNJCGPHNCS-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 317.39, ALogP 4.26, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: LQLBXPFIRYGTME-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 429.52, ALogP 4.47, HBA 4, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): O=C(Nc1cc2ccc(-c3cncc4[nH]ncc34)cc2cn1)C1CC1
InChIKey: FSXSZOBAXJRYDB-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 329.36, ALogP 3.52, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3c3ccc(CN(C)C)cc3)ncc2c1
InChIKey: ZYWSRYSSGZKYSV-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 453.56, ALogP 6.15, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): COCC(=O)Nc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIKey: ZOKREJGPWBOHKW-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 389.46, ALogP 4.14, HBA 4, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CO[C@H](C)C(=O)Nc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIKey: CBRPGHMVZUMORA-OAHLLOKOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP 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 403.48, ALogP 4.53, HBA 4, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): CO[C@@H](C)C(=O)Nc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIKey: CBRPGHMVZUMORA-HNNXBMFYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP 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 403.48, ALogP 4.53, HBA 4, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): O=C(Nc1cc2ccc(OC3CCC[C@H]3O)cc2cn1)C1CC1
InChIKey: FSLNTPWBGLDJGV-AAFJCEBUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.37, ALogP 2.88, HBA 4, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): O=C(Nc1cc2ccc(-c3cccc4[nH]cnc34)cc2cn1)C1CC1
InChIKey: TVJLJOKHPBVMBF-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 328.38, ALogP 4.13, HBA 3, HBD 2, PSA 70.67, QED 0.59