lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cn[nH]c3)c2)ccc1OCC1CCC1
InChIKey: RTLYKZQELDVJNY-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 = 140 nM (pChEMBL 6.849999904632568)
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: 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 = 82 nM (pChEMBL 7.090000152587891)
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: 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 = 200 nM (pChEMBL 6.699999809265137)
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: 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 = 30 nM (pChEMBL 7.519999980926514)
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: 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 = 120 nM (pChEMBL 6.920000076293945)
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: 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 = 650 nM (pChEMBL 6.190000057220459)
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: 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 = 1100 nM (pChEMBL 5.960000038146973)
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: 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 = 190 nM (pChEMBL 6.71999979019165)
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: 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 = 610 nM (pChEMBL 6.210000038146973)
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: 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 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 38 nM (pChEMBL 7.420000076293945)
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: 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 = 110 nM (pChEMBL 6.960000038146973)
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: 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 = 15 nM (pChEMBL 7.820000171661377)
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: 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 = 100 nM (pChEMBL 7)
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: 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 = 43 nM (pChEMBL 7.369999885559082)
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: 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 = 250 nM (pChEMBL 6.599999904632568)
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: 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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.47, ALogP 4.52, HBA 6, HBD 2, PSA 95.85, QED 0.63
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)ccc1OC1CCOCC1
InChIKey: IMXLNRXFUOHHDN-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.43, ALogP 5.34, HBA 6, HBD 1, PSA 80.06, QED 0.58
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ncccn3)c2)ccc1OC1CCOCC1
InChIKey: RBZOKIOJSJECGZ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.42, ALogP 3.71, HBA 7, HBD 1, PSA 92.95, QED 0.73
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(CO)cn3)c2)ccc1OC1CCOCC1
InChIKey: SPZBXBBBJTWZTI-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 402.45, ALogP 3.81, HBA 7, HBD 2, PSA 100.29, QED 0.65
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)c2)ccc1OC1CCOCC1
InChIKey: VSJOESPDNYTXFI-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.54, ALogP 4.04, HBA 8, HBD 2, PSA 97.02, QED 0.59
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cc(CO)ccn3)c2)ccc1OC1CCOCC1
InChIKey: WSBKHPYKYJZQTB-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.45, ALogP 3.81, HBA 7, HBD 2, PSA 100.29, QED 0.65
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc4oc(C(N)=O)cc4c3)c2)ccc1OC1CCOCC1
InChIKey: LVXJQGLDSZJKLU-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 454.49, ALogP 4.77, HBA 7, HBD 2, PSA 123.4, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CC(F)F)c3)c2)ccc1OC1CCOCC1
InChIKey: RZQANRRMBKDLGQ-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.44, ALogP 4.38, HBA 7, HBD 1, PSA 84.99, QED 0.6
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCNCC4)c3)c2)ccc1OC1CCOCC1
InChIKey: PECFUAQQLXEZJY-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.59, ALogP 4.51, HBA 8, HBD 2, PSA 97.02, QED 0.5
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCOCC4)c3)c2)ccc1OC1CCOCC1
InChIKey: DGEFLIVVPLYQKC-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.57, ALogP 3.45, HBA 9, HBD 1, PSA 97.46, QED 0.53
Compound (SMILES): COCCCn1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)cn1
InChIKey: QNONXXVGNAZLMI-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.51, ALogP 4.15, HBA 8, HBD 1, PSA 94.22, QED 0.51
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CC4CC4C#N)c3)c2)ccc1OC1CCOCC1
InChIKey: NDSBUHYDEKJESH-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.51, ALogP 4.28, HBA 8, HBD 1, PSA 108.78, QED 0.58
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(C4CNC4)c3)c2)ccc1OC1CCOCC1
InChIKey: NHSSQLZJTUWHPU-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 416.49, ALogP 3.26, HBA 8, HBD 2, PSA 97.02, QED 0.64
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4C[C@@H]4CO)c3)c2)ccc1OC1CCOCC1
InChIKey: HNDZOIQVTDQHDZ-NHCUHLMSSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.52, ALogP 3.75, HBA 8, HBD 2, PSA 105.22, QED 0.54
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CC4CCOC4)c3)c2)ccc1OC1CCOCC1
InChIKey: XXSJUYSLBGBRGF-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 445.52, ALogP 4.15, HBA 8, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(C4CCNC4)c3)c2)ccc1OC1CCOCC1
InChIKey: IQRLNHJUFLQKGU-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 430.51, ALogP 3.65, HBA 8, HBD 2, PSA 97.02, QED 0.62
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCN(C(=O)CO)CC4)c3)c2)ccc1OC1CCOCC1
InChIKey: PNYUSFRZJAPJCP-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 530.63, ALogP 3.74, HBA 9, HBD 2, PSA 125.53, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CCC4CCN(C(=O)CN)CC4)c3)c2)ccc1OC1CCOCC1
InChIKey: HWCQSDRAAGDSRX-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 529.65, ALogP 3.71, HBA 9, HBD 2, PSA 131.32, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)on1
InChIKey: IVAFRTWUCSWUMI-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.5, ALogP 5.21, HBA 7, HBD 1, PSA 93.2, QED 0.61
Compound (SMILES): Cn1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)n1
InChIKey: GVEFUAPLXFCYLH-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 376.42, ALogP 3.05, HBA 8, HBD 1, PSA 97.88, QED 0.73
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cn[nH]c3)n2)ccc1OC1CCOCC1
InChIKey: SBZFMUSXXCQCBH-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.39, ALogP 3.04, HBA 7, HBD 2, PSA 108.74, QED 0.72
Compound (SMILES): COCCn1cc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cn1
InChIKey: TUHJNJJPZVPTPS-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 420.47, ALogP 3.16, HBA 9, HBD 1, PSA 107.11, QED 0.59
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ncc4c(n3)CCNC4)c2)ccc1OC1CCOCC1
InChIKey: VVSBXDVZQDKKTO-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.5, ALogP 3.36, HBA 8, HBD 2, PSA 104.98, QED 0.64
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cn3)c2)ccc1OC1CCOCC1
InChIKey: QCTBKGPTHUVEKR-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.45, ALogP 3.42, HBA 7, HBD 2, PSA 123.15, QED 0.63
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CCn4cccn4)c3)c2)ccc1OC1CCOCC1
InChIKey: VWJJCQKYLQGLKH-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 455.52, ALogP 4.01, HBA 9, HBD 1, PSA 102.81, QED 0.43
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCOCC4)c3)n2)ccc1OC1CCOCC1
InChIKey: YVRJIQLODAYFSS-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.55, ALogP 2.85, HBA 10, HBD 1, PSA 110.35, QED 0.53
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(C4CCNC4)c3)n2)ccc1OC1CCOCC1
InChIKey: CIBVSEISWWXHEO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.5, ALogP 3.05, HBA 9, HBD 2, PSA 109.91, QED 0.61
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cnn(CC4CCOC4)c3)n2)ccc1OC1CCOCC1
InChIKey: YZWVXQXPLIUUGA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.51, ALogP 3.55, HBA 9, HBD 1, PSA 107.11, QED 0.59
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc4oc(C(N)=O)cc4c3)n2)ccc1OC1CCOCC1
InChIKey: FONLVAFSTIESFR-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.47, ALogP 4.16, HBA 8, HBD 2, PSA 136.29, QED 0.44