lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(N)=O)ccc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1
InChIKey: YCRIAEHEZQPJPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 398.47, ALogP 3.77, HBA 6, HBD 2, PSA 107.93, QED 0.68
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: KFYPPJYKQDMGCV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 345.41, ALogP 3.09, HBA 7, HBD 1, PSA 82.66, QED 0.78
Compound (SMILES): Cn1cnc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1
InChIKey: KLNITVITXATEGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 345.41, ALogP 3.09, HBA 7, HBD 1, PSA 82.66, QED 0.78
Compound (SMILES): COc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: FHKAUBRSHCUQET-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 372.43, ALogP 3.76, HBA 7, HBD 1, PSA 86.96, QED 0.73
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccn(CC(N)=O)n3)n2)ccc1N1CCCC1
InChIKey: IBQPWPIDOQZJIN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 388.44, ALogP 2.04, HBA 8, HBD 2, PSA 125.75, QED 0.66
Compound (SMILES): Cn1cncc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1
InChIKey: NYTXNSGKXJZIID-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 345.41, ALogP 3.09, HBA 7, HBD 1, PSA 82.66, QED 0.78
Compound (SMILES): Cc1cc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)no1
InChIKey: GLIYJSMVUCAZIS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 346.39, ALogP 3.66, HBA 7, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): Cc1cc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)on1
InChIKey: OAVPIWRPMVOZMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 346.39, ALogP 3.66, HBA 7, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): Cn1nccc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1
InChIKey: DAZUIYGZOWVNPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 345.41, ALogP 3.09, HBA 7, HBD 1, PSA 82.66, QED 0.78
Compound (SMILES): Cn1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)n1
InChIKey: XIUFLCIKFANRKL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 345.41, ALogP 3.09, HBA 7, HBD 1, PSA 82.66, QED 0.78
Compound (SMILES): Cc1cnc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)s1
InChIKey: OHNMSVDBMAUKJJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 362.46, ALogP 4.12, HBA 7, HBD 1, PSA 77.73, QED 0.75
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ncco3)n2)ccc1N1CCCC1
InChIKey: NOSXZTRDDMBTGQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 332.37, ALogP 3.35, HBA 7, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): Cc1csc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)n1
InChIKey: GFWDXWBJZUZOCV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 362.46, ALogP 4.12, HBA 7, HBD 1, PSA 77.73, QED 0.75
Compound (SMILES): CN(C)CCNc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: RBBVRVUYOVMAMC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 428.54, ALogP 3.73, HBA 8, HBD 2, PSA 93, QED 0.56
Compound (SMILES): CN(C)CCN(C)c1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: BTUANDGZVRMZJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 442.57, ALogP 3.75, HBA 8, HBD 1, PSA 84.21, QED 0.56
Compound (SMILES): CC(=O)N(C)c1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1
InChIKey: WCIRNCDKMKRLHK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 412.5, ALogP 4.34, HBA 6, HBD 1, PSA 85.15, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: WCOBYEYBTIFDHO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 429.53, ALogP 3.69, HBA 8, HBD 1, PSA 90.2, QED 0.58
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ncc(C(N)=O)o3)n2)ccc1N1CCCC1
InChIKey: ZCXMVWPGUUGVQV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 375.39, ALogP 2.45, HBA 8, HBD 2, PSA 133.96, QED 0.69
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3nc(C(N)=O)co3)n2)ccc1N1CCCC1
InChIKey: XDKVSRGTDOQUMW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 375.39, ALogP 2.45, HBA 8, HBD 2, PSA 133.96, QED 0.69
Compound (SMILES): Cn1nc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1C(N)=O
InChIKey: PHOQXLUDFPTTRX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 388.44, ALogP 2.19, HBA 8, HBD 2, PSA 125.75, QED 0.69
Compound (SMILES): Cn1nc(C(N)=O)cc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1
InChIKey: NRGGJOHFTZZREW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 388.44, ALogP 2.19, HBA 8, HBD 2, PSA 125.75, QED 0.69
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cccc(C(=O)O)c3)n2)ccc1N1CCCC1
InChIKey: OSQIYZJBWPPIEK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 385.43, ALogP 4.06, HBA 6, HBD 2, PSA 102.14, QED 0.68
Compound (SMILES): CN1CCN(C(=O)c2cccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)c2)CC1
InChIKey: IZTKRBBCYNZMMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 467.58, ALogP 3.75, HBA 7, HBD 1, PSA 88.39, QED 0.61
Compound (SMILES): CN1CCC(NC(=O)c2cccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)c2)CC1
InChIKey: OMMWUFZQJKVMOR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 481.6, ALogP 4.18, HBA 7, HBD 2, PSA 97.18, QED 0.55
Compound (SMILES): CN(C)CCNC(=O)c1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1
InChIKey: ZLRVHQNQVQSHIG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 455.57, ALogP 3.65, HBA 7, HBD 2, PSA 97.18, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCOCC4)c(C#N)c3)n2)cn1
InChIKey: JLVONXLIOXMPBA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 415.46, ALogP 2.95, HBA 8, HBD 2, PSA 116.06, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCN(C)CC4)c(C#N)c3)n2)cn1
InChIKey: OKNIZOCXEVVMIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 428.5, ALogP 2.86, HBA 8, HBD 2, PSA 110.07, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](O)C4)c(C#N)c3)n2)cn1
InChIKey: HNZHNMAWIKSPKY-SFHVURJKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 415.46, ALogP 2.68, HBA 8, HBD 3, PSA 127.06, QED 0.58
Compound (SMILES): CN(C)CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: VRGMAWKIHWSSQL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 442.53, ALogP 3.25, HBA 8, HBD 2, PSA 110.07, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCC[C@@H]4C(N)=O)c(C#N)c3)n2)cn1
InChIKey: UVDGBQZYCWLDNX-HXUWFJFHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 442.48, ALogP 2.57, HBA 8, HBD 3, PSA 149.92, QED 0.53
Compound (SMILES): Cn1nccc1Nc1nccc(-c2ccc(N3CC[C@H](O)C3)c(C#N)c2)n1
InChIKey: ODYAIQQUGOAPGH-HNNXBMFYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 361.41, ALogP 2.06, HBA 8, HBD 2, PSA 102.89, QED 0.73
Compound (SMILES): Cn1nccc1Nc1nccc(-c2ccc(N3CCC[C@@H]3C(N)=O)c(C#N)c2)n1
InChIKey: FRSXSVZGQCBMBD-QGZVFWFLSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 388.44, ALogP 1.95, HBA 8, HBD 2, PSA 125.75, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(N5CC[C@H](O)C5)c(C#N)c4)n3)cn2)CC1
InChIKey: PQMQHUYGINTPBN-NRFANRHFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 456.55, ALogP 2.48, HBA 9, HBD 2, PSA 104.44, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(N5CCC[C@@H]5C(N)=O)c(C#N)c4)n3)cn2)CC1
InChIKey: RCFVWPAVMAADGH-HSZRJFAPSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 483.58, ALogP 2.36, HBA 9, HBD 2, PSA 127.3, QED 0.54
Compound (SMILES): CN(C)CCNc1ccc(Nc2nccc(-c3ccc(N4CC[C@H](O)C4)c(C#N)c3)n2)cn1
InChIKey: XVPLDOMJRPSLNW-FQEVSTJZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 444.54, ALogP 2.7, HBA 9, HBD 3, PSA 113.23, QED 0.48
Compound (SMILES): C[C@H]1CCCN1c1ccc(-c2ccnc(Nc3ccc(NCCN(C)C)nc3)n2)cc1C#N
InChIKey: AHVPZFYUSYAPCO-SFHVURJKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 442.57, ALogP 4.12, HBA 8, HBD 2, PSA 93, QED 0.54