lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(Nc3ccccc3)nc2c1Br
InChIKey: YXPBKZLCNPRFPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 68.17 nM (pChEMBL 7.170000076293945)
Descriptors: MW 524.84, ALogP 6.36, HBA 2, HBD 2, PSA 40.71, QED 0.3
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NCc3ccccc3)nc2c1Br
InChIKey: IBYRXVFYWVGVBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 200.1 nM (pChEMBL 6.699999809265137)
Descriptors: MW 538.86, ALogP 6.23, HBA 2, HBD 2, PSA 40.71, QED 0.31
Compound (SMILES): CN(C)CCCN(Cc1ccccc1)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: RHTCSXQIJIOOBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 65.32 nM (pChEMBL 7.179999828338623)
Descriptors: MW 624.01, ALogP 6.57, HBA 3, HBD 1, PSA 35.16, QED 0.24
Compound (SMILES): Nc1ccc(Nc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)cc1
InChIKey: DPCRJLQPHJUXKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 66.05 nM (pChEMBL 7.179999828338623)
Descriptors: MW 539.85, ALogP 5.94, HBA 3, HBD 3, PSA 66.73, QED 0.21
Compound (SMILES): NC1CCC(Nc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)CC1
InChIKey: ULFKFGDXFGVRHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 15.07 nM (pChEMBL 7.820000171661377)
Descriptors: MW 545.9, ALogP 5.29, HBA 3, HBD 3, PSA 66.73, QED 0.35
Compound (SMILES): NCC(O)CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: NIPFKWWYWSLEKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 13.05 nM (pChEMBL 7.880000114440918)
Descriptors: MW 521.83, ALogP 3.34, HBA 4, HBD 4, PSA 86.96, QED 0.37
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1Cc1ccccc1
InChIKey: KVYCBDPHQJRSEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 75.66 nM (pChEMBL 7.119999885559082)
Descriptors: MW 700.11, ALogP 7.7, HBA 4, HBD 0, PSA 24.3, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: CHYVSHGJNMOOQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 552.89, ALogP 6.25, HBA 2, HBD 1, PSA 31.92, QED 0.31
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NCCc3ccccn3)nc2c1Br
InChIKey: LYYMDEDJWFEVPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 553.88, ALogP 5.66, HBA 3, HBD 2, PSA 53.6, QED 0.32
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: QWJUVVNLIDHRPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 62.74 nM (pChEMBL 7.199999809265137)
Descriptors: MW 609.99, ALogP 6.18, HBA 3, HBD 1, PSA 35.16, QED 0.27
Compound (SMILES): CN(C)CCN1CCC(CNc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)C1
InChIKey: HGFSHCZDNWQVAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 51.01 nM (pChEMBL 7.289999961853027)
Descriptors: MW 602.99, ALogP 4.91, HBA 4, HBD 2, PSA 47.19, QED 0.36
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NCCCN3CCOCC3)nc2c1Br
InChIKey: VCJJALYNPXNJSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 45.35 nM (pChEMBL 7.340000152587891)
Descriptors: MW 575.93, ALogP 4.75, HBA 4, HBD 2, PSA 53.18, QED 0.31
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NCCN3CCN(c4ncccn4)CC3)nc2c1Br
InChIKey: KMJMXYBJEKLXRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 638.99, ALogP 4.64, HBA 6, HBD 2, PSA 72.97, QED 0.31
Compound (SMILES): Cc1c(Nc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)cccc1-c1nncn1C
InChIKey: GEIUTHQABKTCGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 48.89 nM (pChEMBL 7.309999942779541)
Descriptors: MW 619.94, ALogP 6.46, HBA 5, HBD 2, PSA 71.42, QED 0.2
Compound (SMILES): Brc1c(Br)c(Br)c2[nH]c(NC3CCCCCCC3)nc2c1Br
InChIKey: UJFIPGNFAOHMBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 137.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 558.94, ALogP 7.14, HBA 2, HBD 2, PSA 40.71, QED 0.3
Compound (SMILES): CCN1CCCC1CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: XMZZJVAMXAIKCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Luminometric Kinase Assay: Kinase assay was performed using luminescent Kinase-Glo (Promega) system. The Kinase-Glo Luminescent Kinase Assay Platform provides a homogeneous, high-throughput screening method for measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.
Measurement: IC50 = 67.42 nM (pChEMBL 7.170000076293945)
Descriptors: MW 559.93, ALogP 5.51, HBA 3, HBD 2, PSA 43.95, QED 0.38
Compound (SMILES): COCCN1CCc2nc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)ccc2C1
InChIKey: ZTAGFSQIVLXCQE-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.61, ALogP 4.87, HBA 8, HBD 1, PSA 80.99, QED 0.43
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4cc5c(cn4)CCNC5)nc32)CC1
InChIKey: PADUNTTWTYUKQZ-RZDIXWSQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 413.53, ALogP 4.52, HBA 7, HBD 2, PSA 80.55, QED 0.51
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4cc5c(cn4)CCN(CCO)C5)nc32)CC1
InChIKey: CDKUUJPCCTYLGH-IRJFHVNHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 457.58, ALogP 4.22, HBA 8, HBD 2, PSA 91.99, QED 0.46
Compound (SMILES): CC1CNCc2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc21
InChIKey: CMWZJGXVESUMJY-FKIWDRNQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 427.56, ALogP 5.08, HBA 7, HBD 2, PSA 80.55, QED 0.47
Compound (SMILES): CC(=O)N1Cc2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc2C(C)C1
InChIKey: YQUHLIQEGXFNCX-ZLNWJBBSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 469.59, ALogP 5.33, HBA 7, HBD 1, PSA 88.83, QED 0.44
Compound (SMILES): CC1CN(CCO)Cc2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc21
InChIKey: NATOVXPHBATGAZ-HXTLZCEOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 471.61, ALogP 4.78, HBA 8, HBD 2, PSA 91.99, QED 0.43
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)C(O)CNC5)nc32)CC1
InChIKey: MPFWQMHHDIWYNG-ATXFUMNLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 429.53, ALogP 4.01, HBA 8, HBD 3, PSA 100.78, QED 0.45
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)C(O)CN(CCO)C5)nc32)CC1
InChIKey: AZVXPGDWKUCGLO-MYKGNVCDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 473.58, ALogP 3.71, HBA 9, HBD 3, PSA 112.22, QED 0.4
Compound (SMILES): CC(=O)N1Cc2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc2[C@H](C)C1
InChIKey: YQUHLIQEGXFNCX-MBOZVWFJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.59, ALogP 5.33, HBA 7, HBD 1, PSA 88.83, QED 0.44
Compound (SMILES): COc1cc2c3cnc(Nc4ccc5c(n4)CCNC5)nc3n([C@H]3CC[C@H](C)CC3)c2cn1
InChIKey: BSWDAWSAVMWHIA-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.56, ALogP 4.52, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc2c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc3n([C@H]3CC[C@H](C)CC3)c2cn1
InChIKey: IFWHASNPCOCVIX-SAABIXHNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 501.59, ALogP 3.75, HBA 9, HBD 2, PSA 118.29, QED 0.42
Compound (SMILES): O=C(CO)N1CCc2nc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)ccc2C1
InChIKey: KZRKENBHNLTBEV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 443.51, ALogP 3.11, HBA 8, HBD 2, PSA 109.06, QED 0.5
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CNCC5)nc32)CC1
InChIKey: KIVUTDQWWQUQAK-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a filtration kinase assay. The compounds, kinase and substrate diluted in the kinase buffer (20 mM Tris, pH7.4, 50 mM NaCl, 1 mM DTT, 0.1% BSA) were sequentially added to a 96-well Multiscreen HTS filtration plate (Millipore). The final 100 μL reaction mixture in each well contained 0.3 μg of CDK4/Cyclin D1 or CDK1/Cyclin B (Cell Signaling Technology), 1 μg of Rb fragment (aa773-928, Millipore) for the CDK4 assay or 5 μg of histone H1 for the CDK1 assay and 1 μCi of [33P]-ATP. The mixture was incubated at room temperature for 1 hour. The proteins in the reaction were then precipitated and washed with cold TCA solution using an aspiration/filtration vacuum system. The plates were dried at room temperature, and the retained radioactivity was measured by scintillation counting.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 413.53, ALogP 4.52, HBA 7, HBD 2, PSA 80.55, QED 0.51
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4cc5c(cn4)CNCC5)nc32)CC1
InChIKey: QCXIUEONPAEKGB-RZDIXWSQSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a filtration kinase assay. The compounds, kinase and substrate diluted in the kinase buffer (20 mM Tris, pH7.4, 50 mM NaCl, 1 mM DTT, 0.1% BSA) were sequentially added to a 96-well Multiscreen HTS filtration plate (Millipore). The final 100 μL reaction mixture in each well contained 0.3 μg of CDK4/Cyclin D1 or CDK1/Cyclin B (Cell Signaling Technology), 1 μg of Rb fragment (aa773-928, Millipore) for the CDK4 assay or 5 μg of histone H1 for the CDK1 assay and 1 μCi of [33P]-ATP. The mixture was incubated at room temperature for 1 hour. The proteins in the reaction were then precipitated and washed with cold TCA solution using an aspiration/filtration vacuum system. The plates were dried at room temperature, and the retained radioactivity was measured by scintillation counting.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 413.53, ALogP 4.52, HBA 7, HBD 2, PSA 80.55, QED 0.51
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CN(C(=O)CO)CC5)nc32)CC1
InChIKey: GWYAHYQRVHZFDB-SAABIXHNSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a filtration kinase assay. The compounds, kinase and substrate diluted in the kinase buffer (20 mM Tris, pH7.4, 50 mM NaCl, 1 mM DTT, 0.1% BSA) were sequentially added to a 96-well Multiscreen HTS filtration plate (Millipore). The final 100 μL reaction mixture in each well contained 0.3 μg of CDK4/Cyclin D1 or CDK1/Cyclin B (Cell Signaling Technology), 1 μg of Rb fragment (aa773-928, Millipore) for the CDK4 assay or 5 μg of histone H1 for the CDK1 assay and 1 μCi of [33P]-ATP. The mixture was incubated at room temperature for 1 hour. The proteins in the reaction were then precipitated and washed with cold TCA solution using an aspiration/filtration vacuum system. The plates were dried at room temperature, and the retained radioactivity was measured by scintillation counting.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): CCN(CC)CC(=O)N1CCc2nc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)ccc2C1
InChIKey: HWTKYDKRIQZVAQ-AQYVVDRMSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a filtration kinase assay. The compounds, kinase and substrate diluted in the kinase buffer (20 mM Tris, pH7.4, 50 mM NaCl, 1 mM DTT, 0.1% BSA) were sequentially added to a 96-well Multiscreen HTS filtration plate (Millipore). The final 100 μL reaction mixture in each well contained 0.3 μg of CDK4/Cyclin D1 or CDK1/Cyclin B (Cell Signaling Technology), 1 μg of Rb fragment (aa773-928, Millipore) for the CDK4 assay or 5 μg of histone H1 for the CDK1 assay and 1 μCi of [33P]-ATP. The mixture was incubated at room temperature for 1 hour. The proteins in the reaction were then precipitated and washed with cold TCA solution using an aspiration/filtration vacuum system. The plates were dried at room temperature, and the retained radioactivity was measured by scintillation counting.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.69, ALogP 5.1, HBA 8, HBD 1, PSA 92.07, QED 0.36
Compound (SMILES): CC(=O)N1Cc2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nc2[C@@H](C)C1
InChIKey: YQUHLIQEGXFNCX-ZWOKBUDYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Assay: The FLT3 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a HTRF kinase assay. The FLT3 enzyme (GST-FLT3 fusion) was purchased from Carna Biosciences. An ULight-labeled synthetic peptide derived from human Janus kinase 1 (aa1015-1027, ULight-JAK1, PerkinElmer) was utilized as the phosphoacceptor substrate. The assay was conducted in a 384-well white OptiPlate (PerkinElmer). The 20 μL reaction mixture contained 50 nM ULight-JAK1, 116 μM ATP, 0.0385 ng/μL FLT3 and dilutions of test compounds in the kinase buffer (50 mM Hepes, pH 7.6, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, and 0.005% Tween 20). The reaction was allowed to proceed for 1 hour at room temperature and was stopped by adding 20 μL of 10 mM EDTA, 2 nM LANCE Eu-W1024 anti-phospho-tyrosine antibody in LANCE detection buffer (PerkinElmer). The plates were incubated at room temperature for 2 hours after addition of detection reagents and then read on an Envision multimode reader (PerkinElmer).
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 469.59, ALogP 5.33, HBA 7, HBD 1, PSA 88.83, QED 0.44
Compound (SMILES): O=C(Nc1cc2ccc(N3CCCCC3)cc2cn1)C1CC1
InChIKey: IVEPTDAOJXRMAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.39, ALogP 3.57, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Clc1ccccc1-c1ccc2cc(Nc3ncccn3)ncc2c1
InChIKey: AHYCCXUHFBQPPW-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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 332.79, ALogP 5.09, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): Clc1ccccc1-c1ccc2cc(Nc3ccccn3)ncc2c1
InChIKey: MQVZNVRBLROWNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 331.81, ALogP 5.69, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): CSCNc1cc2ccc(-c3cc(F)ccc3Cl)cc2cn1
InChIKey: DOZOGUDSPQXFMJ-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 332.83, ALogP 5.43, HBA 3, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CNc1cc2ccc(-c3cc(F)ccc3Cl)cc2cn1
InChIKey: IIWCUQAVWTZEFQ-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 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 286.74, ALogP 4.74, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: BKERAVSNJRNRTP-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 352.82, ALogP 4.91, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(N)ncc2c1
InChIKey: XLZZMWOIAXZJRA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 252.29, ALogP 3.93, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCC3)ncc2c1
InChIKey: FBPUBMIRGMYTSC-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 334.39, ALogP 5.09, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCCC3)ncc2c1
InChIKey: ISLHMGXZKZDCEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.42, ALogP 5.48, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCCCC3)ncc2c1
InChIKey: JJZGHADCDSFFSQ-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 362.45, ALogP 5.87, HBA 2, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccccc3)ncc2c1
InChIKey: VRQVVSIPDIPKOP-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 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.4, ALogP 5.6, HBA 2, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccc(F)cc3)ncc2c1
InChIKey: FHMBGYHZSQYXCT-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.39, ALogP 5.74, HBA 2, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3(F)CC3)ncc2c1
InChIKey: OMWHEGKZWXFQAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.36, ALogP 4.79, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3(C)CC3)ncc2c1
InChIKey: ZZCCBBCFWAISIJ-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.39, ALogP 5.09, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3F)ncc2c1
InChIKey: IWFDVJZHUXISJH-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 338.36, ALogP 4.65, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3(F)F)ncc2c1
InChIKey: YILWYLGYSKDOND-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 356.35, ALogP 4.94, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1cnc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIKey: PCDNISYSQIMSTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 317.39, ALogP 4.26, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Nc1ccc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
InChIKey: LZKROAYMVZGALK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 304.35, ALogP 3.23, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): N#Cc1ccncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: DVXXKKXABHFZKY-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 314.35, ALogP 3.52, HBA 4, HBD 1, PSA 78.67, QED 0.8
Compound (SMILES): N#Cc1ncc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: WYUGFLWTSZRHGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 332.34, ALogP 3.66, HBA 4, HBD 1, PSA 78.67, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIKey: ISSVBTWUUNLCIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Enzyme Assay: Using the following procedure, varying concentration of compounds of the invention were assessed for their ability to inhibit c-Abl enzyme's phosphorylation of 5-FAM-EAIYAHPFAKKK-CONH2 (Caliper LifeSciences, cat #760346) peptide substrate in the presence of ATP at Km app. The phosphorylated product is detected using the Caliper mobility shift detection method where product and substrate are electrophoretically separated.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 336.82, ALogP 5.21, HBA 2, HBD 1, PSA 41.99, QED 0.71