lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccccc3)cc2)cn1
InChIKey: CGNKWUTXZDDIGP-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.43, ALogP 3.32, HBA 5, HBD 3, PSA 102.73, QED 0.55
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)cc3)cc2)cn1
InChIKey: LMMAPTDIUNWTHF-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 390.42, ALogP 3.46, HBA 5, HBD 3, PSA 102.73, QED 0.54
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)cc3F)cc2)cn1
InChIKey: QMWTVTQCCSKJHK-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 = 179 nM (pChEMBL 6.75)
Descriptors: MW 408.41, ALogP 3.6, HBA 5, HBD 3, PSA 102.73, QED 0.52
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)cc3)c(Cl)c2)cn1
InChIKey: IRVFMCUFHOVSNH-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.87, ALogP 4.12, HBA 5, HBD 3, PSA 102.73, QED 0.49
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)cc3F)c(Cl)c2)cn1
InChIKey: SMNXRNHFIYNCPZ-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.86, ALogP 4.26, HBA 5, HBD 3, PSA 102.73, QED 0.47
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(OCCNCc3ccc(F)cc3F)c(Cl)c2)cn1
InChIKey: YADBSRZKRCQFCG-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.86, ALogP 4.09, HBA 6, HBD 3, PSA 111.96, QED 0.44
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCCc3ccc(F)cc3)c(Cl)c2)cn1
InChIKey: BCWJXLHZXDHFKH-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.89, ALogP 4.16, HBA 5, HBD 3, PSA 102.73, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(Cl)cc3)c(Cl)c2)cn1
InChIKey: FLBYGQFHRJVUGK-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.32, ALogP 4.63, HBA 5, HBD 3, PSA 102.73, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3cccc(F)c3)c(Cl)c2)cn1
InChIKey: KHWMZCBTJIUUHL-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.87, ALogP 4.12, HBA 5, HBD 3, PSA 102.73, QED 0.49
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccccc3Cl)c(Cl)c2)cn1
InChIKey: SXLKWIVAZVWXBI-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 441.32, ALogP 4.63, HBA 5, HBD 3, PSA 102.73, QED 0.46
Compound (SMILES): CN(CCc1ccc(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)Cc1ccc(F)cc1
InChIKey: ZDIPOZZKNUQZEH-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 438.89, ALogP 4.46, HBA 5, HBD 2, PSA 93.94, QED 0.57
Compound (SMILES): COc1cccc(CNCCc2ccc(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)c1
InChIKey: MVTRIGGMMCPREM-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.9, ALogP 3.99, HBA 6, HBD 3, PSA 111.96, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3cccc(Cl)c3)c(Cl)c2)cn1
InChIKey: LISGYRMILZVCJB-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 441.32, ALogP 4.63, HBA 5, HBD 3, PSA 102.73, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(OC(F)(F)F)cc3)c(Cl)c2)cn1
InChIKey: LFYMFHGHVWMNJB-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 490.87, ALogP 4.88, HBA 6, HBD 3, PSA 111.96, QED 0.39
Compound (SMILES): COc1ccc(CNCCc2ccc(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)cc1
InChIKey: LTVYXVFMGIJQJG-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 436.9, ALogP 3.99, HBA 6, HBD 3, PSA 111.96, QED 0.46
Compound (SMILES): COc1ccccc1CNCCc1ccc(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: JWGHJLYEWMUDIB-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 436.9, ALogP 3.99, HBA 6, HBD 3, PSA 111.96, QED 0.46
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(C(F)(F)F)cc3)c(Cl)c2)cn1
InChIKey: MZWMYEXIVKLFOE-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.87, ALogP 5, HBA 5, HBD 3, PSA 102.73, QED 0.42
Compound (SMILES): C[C@H](NCCc1ccc(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)c1ccc(F)cc1
InChIKey: PVOFLDYQBCBZIT-AWEZNQCLSA-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 438.89, ALogP 4.68, HBA 5, HBD 3, PSA 102.73, QED 0.5
Compound (SMILES): COc1cc(CCNCc2cccc(F)c2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: TYXOMPCJLLASKT-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 454.89, ALogP 4.13, HBA 6, HBD 3, PSA 111.96, QED 0.44
Compound (SMILES): COc1cc(CCNCc2ccc(F)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: FBCAVVIUKJXNEC-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 420.45, ALogP 3.47, HBA 6, HBD 3, PSA 111.96, QED 0.48
Compound (SMILES): COc1cc(OCCNCc2ccc(F)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: ZCBNRRJOTAFDHI-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 436.45, ALogP 3.31, HBA 7, HBD 3, PSA 121.19, QED 0.44
Compound (SMILES): COc1cc(CNCc2ccccc2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: WGRDRFXQFCORPT-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 = 99 nM (pChEMBL 7)
Descriptors: MW 388.43, ALogP 3.29, HBA 6, HBD 3, PSA 111.96, QED 0.57
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccccc3F)c(Cl)c2)cn1
InChIKey: OBODLGZYUWMVNC-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.87, ALogP 4.12, HBA 5, HBD 3, PSA 102.73, QED 0.49
Compound (SMILES): C[C@@H](NCCc1ccc(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)c1ccc(F)cc1
InChIKey: PVOFLDYQBCBZIT-CQSZACIVSA-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 438.89, ALogP 4.68, HBA 5, HBD 3, PSA 102.73, QED 0.5
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(N4CCOCC4)cc3)c(Cl)c2)cn1
InChIKey: CCIHUFNTBOOHIW-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 491.98, ALogP 3.81, HBA 7, HBD 3, PSA 115.2, QED 0.41
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(OCCNCc3ccc(F)cc3)c(Cl)c2)cn1
InChIKey: XZNWZOAYIDJYTM-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 440.87, ALogP 3.95, HBA 6, HBD 3, PSA 111.96, QED 0.46
Compound (SMILES): COc1cc(CCNCc2ccc(F)cc2)ccc1NC(=O)Nc1cnc(C)cn1
InChIKey: UWXOKPBJSNFMSU-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 409.47, ALogP 3.91, HBA 5, HBD 3, PSA 88.17, QED 0.49
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CCNCCc3ccc(F)cc3F)c(Cl)c2)cn1
InChIKey: USEZHVQZRGYBMX-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 456.88, ALogP 4.3, HBA 5, HBD 3, PSA 102.73, QED 0.44
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2ccc(CNCc3ccccc3)cc2)cn1
InChIKey: BJPJVZPDYRTUNO-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 358.41, ALogP 3.28, HBA 5, HBD 3, PSA 102.73, QED 0.63
Compound (SMILES): COc1cc(CCNCc2ccc(F)cc2F)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: NOEAMTIELJQYED-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.44, ALogP 3.61, HBA 6, HBD 3, PSA 111.96, QED 0.46
Compound (SMILES): COc1cc(CCNCCc2ccc(F)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: NILCRIZLCLFHPH-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 434.48, ALogP 3.51, HBA 6, HBD 3, PSA 111.96, QED 0.44
Compound (SMILES): COc1cc(CCNCc2ccccc2)ccc1NC(=O)Nc1cnc(C)cn1
InChIKey: HYUSTSINYASCJV-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 391.48, ALogP 3.77, HBA 5, HBD 3, PSA 88.17, QED 0.51
Compound (SMILES): COc1cc(OCCNCc2ccc(F)cc2F)ccc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: KAHWZQUZHWGXED-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.44, ALogP 3.45, HBA 7, HBD 3, PSA 121.19, QED 0.42
Compound (SMILES): N#Cc1cnc(NC(=O)Nc2cccc(CCNCc3ccc(F)cc3)c2)cn1
InChIKey: YAMSRXYRTYDIKQ-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.42, ALogP 3.46, HBA 5, HBD 3, PSA 102.73, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(CNCCc3ccc(NC(=O)Nc4cnc(C#N)cn4)cc3Cl)cc2)CC1
InChIKey: QPCDFJYIWGHFQL-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.03, ALogP 3.73, HBA 7, HBD 3, PSA 109.21, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)Nc2cnc(C#N)cn2)ccc1CCNCc1ccc(F)cc1
InChIKey: WDDFWJWBZVQPTD-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 = 10 nM (pChEMBL 8)
Descriptors: MW 404.45, ALogP 3.77, HBA 5, HBD 3, PSA 102.73, QED 0.52