lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1
InChIKey: RURLEFVQRJFOOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 470.58, ALogP 4.07, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cncc(N4CCOCC4)n3)c2)ccc1OC1CCOCC1
InChIKey: YSJYNAPMKLZIGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 458.52, ALogP 3.55, HBA 9, HBD 1, PSA 105.42, QED 0.59
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cc(C4=CCCCO4)ccn3)c2)ccc1OC1CCOCC1
InChIKey: UDNWHJPQDRSGDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.53, ALogP 5.47, HBA 7, HBD 1, PSA 89.29, QED 0.53
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3nc(C4CC4)cs3)n2)ccc1OC1CCOCC1
InChIKey: IUSHILFEMDZEFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.51, ALogP 4.65, HBA 8, HBD 1, PSA 92.95, QED 0.62
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(CN4CC5(COC5)C4)cn3)c2)ccc1OC1CCOCC1
InChIKey: FOXLRMNNJOHKBL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 483.57, ALogP 4.15, HBA 8, HBD 1, PSA 92.53, QED 0.54
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3nccc(C4CCNCC4)n3)c2)ccc1OC1CCOCC1
InChIKey: CGELHDCKISPXTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.55, ALogP 4.18, HBA 8, HBD 2, PSA 104.98, QED 0.57
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)nn3)c2)ccc1OC1CCOCC1
InChIKey: OUTINXWZDNJANR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 458.52, ALogP 3.55, HBA 9, HBD 1, PSA 105.42, QED 0.59
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cccc(C4CCNCC4)n3)c2)ccc1OC1CCOCC1
InChIKey: LQABZRGBAHLOEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 455.56, ALogP 4.78, HBA 7, HBD 2, PSA 92.09, QED 0.55
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cncc(C4=CCCCO4)n3)c2)ccc1OC1CCOCC1
InChIKey: HIONSSOVORAGDX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Flashplate Assay: 1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 Î¼M ATP (spiked with 0.3 uCi of 33P-ATP/well) are incubated at 30 C. for 2 hours in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM dithiothreitol, 0.02% of Brij35, 0.1% of BSA, 0.1% of BioStab, pH 7.5) with or without test compound. The reaction is stopped using 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 Î¼l of 0.9% sodium chloride solution. Non-specific reaction is determined in the presence of 3 uM MSC2119074 (BX-795). The radioactivity is measured using a Topcount (PerkinElmer).
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 455.52, ALogP 4.86, HBA 8, HBD 1, PSA 102.18, QED 0.56
Compound (SMILES): Cc1coc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)n1
InChIKey: PMXKKMZIBVSKTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.4, ALogP 3.61, HBA 8, HBD 1, PSA 106.09, QED 0.72
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1OCC1CCC1
InChIKey: HGXOGENWAIQBNI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Flashplate Assay: 1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 Î¼M ATP (spiked with 0.3 uCi of 33P-ATP/well) are incubated at 30 C. for 2 hours in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM dithiothreitol, 0.02% of Brij35, 0.1% of BSA, 0.1% of BioStab, pH 7.5) with or without test compound. The reaction is stopped using 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 Î¼l of 0.9% sodium chloride solution. Non-specific reaction is determined in the presence of 3 uM MSC2119074 (BX-795). The radioactivity is measured using a Topcount (PerkinElmer).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.45, ALogP 3.13, HBA 8, HBD 2, PSA 108.88, QED 0.61
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4C[C@@H]4CO)c3)n2)ccc1OCC1CCC1
InChIKey: SMBITOOEILSWPI-WOJBJXKFSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.51, ALogP 3.76, HBA 8, HBD 2, PSA 108.88, QED 0.53
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cncc(C4CCNCC4)n3)c2)ccc1OC1CCOCC1
InChIKey: JTBYAWVOSUNWIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 456.55, ALogP 4.18, HBA 8, HBD 2, PSA 104.98, QED 0.57
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn([C@H]4CC[C@@H](O)CC4)c3)n2)ccc1OCC1CCC1
InChIKey: XSPWFBVBJPGXNR-SZPZYZBQSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.54, ALogP 4.61, HBA 8, HBD 2, PSA 108.88, QED 0.55
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnc(C4CCOCC4)cn3)c2)ccc1OC1CCOCC1
InChIKey: JSWCKNMMDIGGRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.53, ALogP 4.61, HBA 8, HBD 1, PSA 102.18, QED 0.57
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnc(CO)cn3)c2)ccc1OC1CCOCC1
InChIKey: PZDIPKRKYNMOJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.44, ALogP 3.2, HBA 8, HBD 2, PSA 113.18, QED 0.65
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(C4CCOCC4)nn3)c2)ccc1OC1CCOCC1
InChIKey: QQLAYKPAOURFQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.53, ALogP 4.61, HBA 8, HBD 1, PSA 102.18, QED 0.57
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn([C@H]4CC[C@H](O)CC4)c3)n2)ccc1OC1CCOCC1
InChIKey: ZXXUISVZQNQVSN-MEMLXQNLSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.54, ALogP 3.99, HBA 9, HBD 2, PSA 118.11, QED 0.57
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3nccnc3CO)c2)ccc1OC1CCOCC1
InChIKey: NBXRQAXVXWKQJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 403.44, ALogP 3.2, HBA 8, HBD 2, PSA 113.18, QED 0.65
Compound (SMILES): COCCn1cc(Nc2nccc(-c3ccc(OCC4CCC4)c(C#N)c3)n2)cn1
InChIKey: QVZNMWNIVGLWCE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Flashplate Assay: 1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 Î¼M ATP (spiked with 0.3 uCi of 33P-ATP/well) are incubated at 30 C. for 2 hours in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM dithiothreitol, 0.02% of Brij35, 0.1% of BSA, 0.1% of BioStab, pH 7.5) with or without test compound. The reaction is stopped using 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 Î¼l of 0.9% sodium chloride solution. Non-specific reaction is determined in the presence of 3 uM MSC2119074 (BX-795). The radioactivity is measured using a Topcount (PerkinElmer).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.47, ALogP 3.78, HBA 8, HBD 1, PSA 97.88, QED 0.58
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)cn3)c2)ccc1OC1CCOCC1
InChIKey: JSUQMOCFECZQSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 471.56, ALogP 4.15, HBA 8, HBD 1, PSA 92.53, QED 0.55
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cn[nH]c3)c2)ccc1OCC1CC1
InChIKey: VWWBXTRZUJUTHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 331.38, ALogP 3.88, HBA 5, HBD 2, PSA 86.62, QED 0.72
Compound (SMILES): COCCn1cc(Nc2cc(-c3ccc(OCC4CC4)c(C#N)c3)ccn2)cn1
InChIKey: YJYNURQSPOYQLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.46, ALogP 4, HBA 7, HBD 1, PSA 84.99, QED 0.6
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(CO)cn3)c2)ccc1OCC1CC1
InChIKey: VCINJUXSDKRSQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 372.43, ALogP 4.04, HBA 6, HBD 2, PSA 91.06, QED 0.65
Compound (SMILES): [C-]#[N+]c1cc(-c2ccnc(Nc3ccn(C4CCNCC4)n3)c2)ccc1OCC1CC1
InChIKey: IWILCSQODDAQDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.51, ALogP 4.95, HBA 6, HBD 2, PSA 68.36, QED 0.54
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cn3)c2)ccc1OCC1CC1
InChIKey: WPPGTNKIMPNPSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.51, ALogP 4.38, HBA 7, HBD 1, PSA 83.3, QED 0.6
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cn[nH]c3)c2)ccc1OCC1CCC1
InChIKey: RTLYKZQELDVJNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 345.41, ALogP 4.27, HBA 5, HBD 2, PSA 86.62, QED 0.7
Compound (SMILES): COCCn1cc(Nc2cc(-c3ccc(OCC4CCC4)c(C#N)c3)ccn2)cn1
InChIKey: ALNFAQPPDFVBLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 403.49, ALogP 4.39, HBA 7, HBD 1, PSA 84.99, QED 0.57
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(CO)cn3)c2)ccc1OCC1CCC1
InChIKey: QSNAYNYUEDJOLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.46, ALogP 4.43, HBA 6, HBD 2, PSA 91.06, QED 0.62
Compound (SMILES): [C-]#[N+]c1cc(-c2ccnc(Nc3ccn(C4CCNCC4)n3)c2)ccc1OCC1CCC1
InChIKey: XEHKYAPSLVQNOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.54, ALogP 5.34, HBA 6, HBD 2, PSA 68.36, QED 0.5
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cn3)c2)ccc1CCC1CCC1
InChIKey: DUUHSIDQKSIHGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 439.56, ALogP 5.33, HBA 6, HBD 1, PSA 74.07, QED 0.54
Compound (SMILES): [C-]#[N+]c1cc(-c2ccnc(Nc3cnn(CCOC)c3)c2)ccc1OCC1CCN(C(C)=O)CC1
InChIKey: ABRPYEJYCROVEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 474.57, ALogP 4.52, HBA 7, HBD 1, PSA 85.87, QED 0.46
Compound (SMILES): [C-]#[N+]c1cc(-c2ccnc(Nc3ccc(CO)cn3)c2)ccc1OCC1CCN(C(C)=O)CC1
InChIKey: HBHPGTWFEZYILS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.53, ALogP 4.57, HBA 6, HBD 2, PSA 91.94, QED 0.51
Compound (SMILES): [C-]#[N+]c1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)c2)ccc1OCC1CCN(C(C)=O)CC1
InChIKey: FXVJSXSUAHDVQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 499.62, ALogP 4.8, HBA 7, HBD 2, PSA 88.67, QED 0.45
Compound (SMILES): [C-]#[N+]c1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cn3)c2)ccc1OCC1CCN(C(C)=O)CC1
InChIKey: PMEYAHBGTDHJEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 512.61, ALogP 4.91, HBA 7, HBD 1, PSA 84.18, QED 0.45
Compound (SMILES): CN1CCC(n2cc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)cn2)CC1
InChIKey: DGPQTKIPTWLNAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.57, ALogP 4.38, HBA 8, HBD 1, PSA 88.23, QED 0.59
Compound (SMILES): Cc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)no1
InChIKey: AWDVCHUEOUFQEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.42, ALogP 4.22, HBA 7, HBD 1, PSA 93.2, QED 0.71
Compound (SMILES): Cn1ccc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)n1
InChIKey: UYIHWPCEDZKSLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 375.43, ALogP 3.66, HBA 7, HBD 1, PSA 84.99, QED 0.73
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cn3)c2)ccc1OC1CCOCC1
InChIKey: YHIJEMUYPDJQLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.53, ALogP 4.15, HBA 8, HBD 1, PSA 92.53, QED 0.59
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(-c4cn[nH]c4)cn3)c2)ccc1OC1CCOCC1
InChIKey: MJTMCXPFKSSYRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 438.49, ALogP 4.71, HBA 7, HBD 2, PSA 108.74, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)n[nH]1
InChIKey: NOCFKKXWSSCWRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.51, ALogP 4.94, HBA 6, HBD 2, PSA 95.85, QED 0.61
Compound (SMILES): N#Cc1ccc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)nc1
InChIKey: NLPNLVFDNONUOB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Flashplate Assay: 1 nM IKKe, 800 nM biotinylated IkBalpha(19-42) peptide (Biotin-C6-C6-GLKKERLLDDRHDSGLDSMKDEE) and 10 Î¼M ATP (spiked with 0.3 uCi of 33P-ATP/well) are incubated at 30 C. for 2 hours in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM dithiothreitol, 0.02% of Brij35, 0.1% of BSA, 0.1% of BioStab, pH 7.5) with or without test compound. The reaction is stopped using 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 Î¼l of 0.9% sodium chloride solution. Non-specific reaction is determined in the presence of 3 uM MSC2119074 (BX-795). The radioactivity is measured using a Topcount (PerkinElmer).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.44, ALogP 4.19, HBA 7, HBD 1, PSA 103.85, QED 0.69
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cc(C4CC4)n[nH]3)c2)ccc1OC1CCOCC1
InChIKey: WSZQEIWUWGBMDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Flashplate Assay: The kinase assay is performed as 384-well flashplate assay (for example for Topcount measurement).0.6 nM TANK binding kinase (TBK1), 800 nM biotinylated MELK-derived peptide (Biotin-Ah-Ah-AKPKGNKDYHLQTCCGSLAYRRR) and 10 uM ATP (spiked with 0.25 uCi of 33P-ATP/well) are incubated at 30 C. for 120 min in a total volume of 50 ul (10 mM MOPS, 10 mM Mg acetate, 0.1 mM EGTA, 1 mM DTT, 0.02% of Brij35, 0.1% of BSA, pH 7.5) with or without test compound. The reaction is stopped with 25 ul of 200 mM EDTA. After 30 min at room temperature, the liquid is removed, and each well is washed three times with 100 ul of 0.9% sodium chloride solution. Non-specific reaction is measured in the presence of 100 nM staurosporine. The radioactivity is measured in a Topcount (PerkinElmer).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.47, ALogP 4.52, HBA 6, HBD 2, PSA 95.85, QED 0.63