lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CCNCc2ccc(F)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: HBPTVKMQBJZJSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.89, ALogP 4.13, HBA 6, HBD 3, PSA 111.96, QED 0.44
Compound (SMILES): CN1CCN(c2cccc(CNCCc3ccc(NC(=O)Nc4cnc(C#N)cn4)cc3Cl)c2)CC1
InChIKey: UOHWMHDELMKFPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 505.03, ALogP 3.73, HBA 7, HBD 3, PSA 109.21, QED 0.4
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3cccc(N4CCOCC4)c3)c(Cl)c2)cn1
InChIKey: RDVGYXFMDFHZSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.98, ALogP 3.81, HBA 7, HBD 3, PSA 115.2, QED 0.41
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)c(F)c3)c(Cl)c2)cn1
InChIKey: JRGUXUGVJAXEDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.86, ALogP 4.26, HBA 5, HBD 3, PSA 102.73, QED 0.47
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)cc3)c(Br)c2)cn1
InChIKey: JTWVODQCKXSDAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.32, ALogP 4.23, HBA 5, HBD 3, PSA 102.73, QED 0.45
Compound (SMILES): COc1cc(CCNCc2ccc(F)cc2)c(Br)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: UQPLTBVHQONTRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 499.34, ALogP 4.23, HBA 6, HBD 3, PSA 111.96, QED 0.4
Compound (SMILES): COc1cc(CCN[C@H](C)c2ccc(F)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: QHAYBUJGFXDSLH-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 434.48, ALogP 4.03, HBA 6, HBD 3, PSA 111.96, QED 0.49
Compound (SMILES): COc1cc(CCN[C@@H](C)c2ccc(F)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: QHAYBUJGFXDSLH-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 434.48, ALogP 4.03, HBA 6, HBD 3, PSA 111.96, QED 0.49
Compound (SMILES): CCOc1cc(CCNCc2ccc(F)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: OJJFUBINSBXGTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.92, ALogP 4.52, HBA 6, HBD 3, PSA 111.96, QED 0.4
Compound (SMILES): CC(C)Oc1cc(CCNCc2ccc(F)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: RJTCZWWQMKFXNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 482.95, ALogP 4.9, HBA 6, HBD 3, PSA 111.96, QED 0.37
Compound (SMILES): COc1cc(OCCNCc2ccc(F)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: VCNMXFAYECVATG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 470.89, ALogP 3.96, HBA 7, HBD 3, PSA 121.19, QED 0.4
Compound (SMILES): COc1cccc(CNCCc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)c1
InChIKey: NUYZYXXYGCZSSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 466.93, ALogP 4, HBA 7, HBD 3, PSA 121.19, QED 0.41
Compound (SMILES): COc1ccc(CNCCc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1
InChIKey: DMTVUYIJUIEBRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 466.93, ALogP 4, HBA 7, HBD 3, PSA 121.19, QED 0.41
Compound (SMILES): COc1cc(CCNCc2ccc(N3CCN(C)CC3)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: YOHAITXHVKTKKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 535.05, ALogP 3.74, HBA 8, HBD 3, PSA 118.44, QED 0.36
Compound (SMILES): COc1cc(CCNCc2ccc(N3CCN(C)CC3)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: WKMXKAKMHKIKQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 500.61, ALogP 3.08, HBA 8, HBD 3, PSA 118.44, QED 0.38
Compound (SMILES): COc1cc(CCN[C@@H](C)c2ccc(N3CCNCC3)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: UFNKCSXYVGPOEY-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 535.05, ALogP 3.96, HBA 8, HBD 4, PSA 127.23, QED 0.32
Compound (SMILES): COc1ccc([C@H](C)NCCc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1
InChIKey: LSIDEAHMNQPCIQ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 480.96, ALogP 4.56, HBA 7, HBD 3, PSA 121.19, QED 0.41
Compound (SMILES): COc1cc(CCNCc2ccc3c(c2)OCO3)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: PCZQKWYJTOATEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 480.91, ALogP 3.72, HBA 8, HBD 3, PSA 130.42, QED 0.42
Compound (SMILES): COc1ccccc1CNCCc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: WZUKOFIYGZRAIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 466.93, ALogP 4, HBA 7, HBD 3, PSA 121.19, QED 0.41
Compound (SMILES): COc1cc(CNCc2ccccc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: PSAMQIAGVFWCLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 422.88, ALogP 3.94, HBA 6, HBD 3, PSA 111.96, QED 0.53
Compound (SMILES): COc1cc(CNCc2ccc(F)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: TUJKQMKKRGGIGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.42, ALogP 3.43, HBA 6, HBD 3, PSA 111.96, QED 0.55
Compound (SMILES): COc1cc(CNCc2cccc(F)c2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: GODWXDXCOYGGCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.42, ALogP 3.43, HBA 6, HBD 3, PSA 111.96, QED 0.55
Compound (SMILES): COc1cc(CNCc2ccccc2F)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: HCCNQCFSSKFFAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.42, ALogP 3.43, HBA 6, HBD 3, PSA 111.96, QED 0.55
Compound (SMILES): COc1ccc(CNCc2ccc(NC(=O)Nc3cnc(C#N)cn3)c(OC)c2)cc1
InChIKey: MXWXVGPNQLURPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 418.46, ALogP 3.3, HBA 7, HBD 3, PSA 121.19, QED 0.51
Compound (SMILES): COc1cccc(CNCc2ccc(NC(=O)Nc3cnc(C#N)cn3)c(OC)c2)c1
InChIKey: UTUGBQYMOVPVQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 418.46, ALogP 3.3, HBA 7, HBD 3, PSA 121.19, QED 0.51
Compound (SMILES): COc1ccccc1CNCc1ccc(NC(=O)Nc2cnc(C#N)cn2)c(OC)c1
InChIKey: AKCKRDONLRAMQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 418.46, ALogP 3.3, HBA 7, HBD 3, PSA 121.19, QED 0.51
Compound (SMILES): COc1cc(CNCc2ccc(F)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: SNJDQSQDOZTYSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 440.87, ALogP 4.08, HBA 6, HBD 3, PSA 111.96, QED 0.51
Compound (SMILES): COc1cc(CCNCc2ccc(N3CCNCC3)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: YQJXLELMHWTOFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 521.03, ALogP 3.4, HBA 8, HBD 4, PSA 127.23, QED 0.32
Compound (SMILES): COc1cccc([C@H](C)NCCc2cc(OC)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)c1
InChIKey: OHJPEBBDXIGQBJ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibiting Assay: The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 μCi/μl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter.
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 480.96, ALogP 4.56, HBA 7, HBD 3, PSA 121.19, QED 0.41
Compound (SMILES): COc1ccccc1-c1cc(N(C)C(=O)[C@@H]2CCCNC2)ncn1
InChIKey: LLVLXDYXPDNWEX-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixture was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer),5 μl of ATP solution (in H2O),5 μl of test compound (in 10% DMSO),10 μl of substrate/10 μl of enzyme solution (premixed),The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-Orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [-33P]-ATP (approx. 5×1005 cpm per well).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 326.4, ALogP 2.11, HBA 5, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): COc1ccc(F)cc1-c1cc(NC(=O)C2CCCNC2)ncn1
InChIKey: UDASCRQLXCMEDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixture was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer),5 μl of ATP solution (in H2O),5 μl of test compound (in 10% DMSO),10 μl of substrate/10 μl of enzyme solution (premixed),The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-Orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [-33P]-ATP (approx. 5×1005 cpm per well).
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 330.36, ALogP 2.23, HBA 5, HBD 2, PSA 76.14, QED 0.9
Compound (SMILES): COc1cccc(F)c1-c1cc(NC(=O)C2CCCNC2)ncn1
InChIKey: XAMCFOQPATUPRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixture was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer),5 μl of ATP solution (in H2O),5 μl of test compound (in 10% DMSO),10 μl of substrate/10 μl of enzyme solution (premixed),The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-Orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [-33P]-ATP (approx. 5×1005 cpm per well).
Measurement: IC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 330.36, ALogP 2.23, HBA 5, HBD 2, PSA 76.14, QED 0.9
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)C2CCC(=O)NC2)ncn1
InChIKey: NFQWUUWZHAEWSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixture was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer),5 μl of ATP solution (in H2O),5 μl of test compound (in 10% DMSO),10 μl of substrate/10 μl of enzyme solution (premixed),The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-Orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [-33P]-ATP (approx. 5×1005 cpm per well).
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 326.36, ALogP 1.62, HBA 5, HBD 2, PSA 93.21, QED 0.89
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)ncn1
InChIKey: UEDADQKVDBOYTD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixture was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer),5 μl of ATP solution (in H2O),5 μl of test compound (in 10% DMSO),10 μl of substrate/10 μl of enzyme solution (premixed),The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-Orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [-33P]-ATP (approx. 5×1005 cpm per well).
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 398.44, ALogP 2.78, HBA 6, HBD 2, PSA 110.28, QED 0.66
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)ncn1
InChIKey: VDRNYWRYYIDFSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixture was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer),5 μl of ATP solution (in H2O),5 μl of test compound (in 10% DMSO),10 μl of substrate/10 μl of enzyme solution (premixed),The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-Orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [-33P]-ATP (approx. 5×1005 cpm per well).
Measurement: IC50 = 0.116 nM (pChEMBL 9.9399995803833)
Descriptors: MW 412.47, ALogP 3.08, HBA 6, HBD 2, PSA 110.28, QED 0.64
Compound (SMILES): COc1ccccc1-c1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)ncn1
InChIKey: SCLYEXMAVIVPDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixture was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer),5 μl of ATP solution (in H2O),5 μl of test compound (in 10% DMSO),10 μl of substrate/10 μl of enzyme solution (premixed),The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-Orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [-33P]-ATP (approx. 5×1005 cpm per well).
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 398.44, ALogP 2.78, HBA 6, HBD 2, PSA 110.28, QED 0.66
Compound (SMILES): COc1ccc(F)cc1-c1cc(NC(=O)Cc2cccnc2)ncn1
InChIKey: IPNAKQRJOWQSIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixture was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer),5 μl of ATP solution (in H2O),5 μl of test compound (in 10% DMSO),10 μl of substrate/10 μl of enzyme solution (premixed),The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-Orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [-33P]-ATP (approx. 5×1005 cpm per well).
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 338.34, ALogP 2.87, HBA 5, HBD 1, PSA 77, QED 0.77
Compound (SMILES): COc1ccc(F)cc1-c1cc(NC(=O)Cc2ccncc2)ncn1
InChIKey: ATJVINUVBZGFIF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: In Vitro Kinase Inhibition Assays: All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixture was pipetted in four steps in the following order:20 μl of assay buffer (standard buffer),5 μl of ATP solution (in H2O),5 μl of test compound (in 10% DMSO),10 μl of substrate/10 μl of enzyme solution (premixed),The assay for all enzymes contained 60 mM HEPES-NaOH, pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 μM Na-Orthovanadate, 1.2 mM DTT, 50 μg/ml PEG20000, 1 μM [-33P]-ATP (approx. 5×1005 cpm per well).
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 338.34, ALogP 2.87, HBA 5, HBD 1, PSA 77, QED 0.77
Compound (SMILES): CC(C)OCCOc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N
InChIKey: BKBBEYMNJXXDAQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition Assay: Inhibition of the human PDE4 enzyme, using semi-purified enzyme from human U937 cells. The PDE4 enzyme was partially purified from human U937 myeloid leukemia cells and activity was assayed using a method optimized from Cortijo et al (10, Cortijo 1993) and Nicholson et al. (11, Nicholson, 1991). Test article and/or vehicle was incubated with 0.2 mg of enzyme and 1 μM cAMP containing 0.01 μM [3H]cAMP in Tris buffer (50 mM Tris-HCl pH 7.5, 5 mM MgCl2) for 20 minutes at 25° C. The reaction was terminated by boiling for 2 minutes and the resulting AMP was converted to adenosine by addition of 10 mg/ml snake venom nucleotidase and further incubation at 37° C. for 10 min. Unhydrolyzed cAMP was bound to AG1-X2 resin, and the remaining [3H] adenosine in the aqueous phase was quantitated by scintillation counting.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 388.62