lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)CCCCCN1CCOCC1
InChIKey: OENZVNQEUIPJGE-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.6, ALogP 3.97, HBA 7, HBD 3, PSA 109.58, QED 0.39
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)C1CC1
InChIKey: QYHIRKYXARPLJN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.42, ALogP 3.49, HBA 5, HBD 3, PSA 97.11, QED 0.65
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(N2CCC(O)CC2)cc1
InChIKey: FLHVERREEZCQTD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 487.59, ALogP 4.35, HBA 7, HBD 4, PSA 120.58, QED 0.32
Compound (SMILES): NC(=O)c1nc(Nc2ccc3cc(F)ccc3c2)sc1NC(=O)c1ccc(NCCO)cc1
InChIKey: CCWGSEUHDUKANX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 465.51, ALogP 3.93, HBA 7, HBD 5, PSA 129.37, QED 0.27
Compound (SMILES): COc1ccc2cc(Nc3nc(C(N)=O)c(NC(=O)c4ccc(NCCO)cc4)s3)ccc2c1
InChIKey: VOTKNGFCBCKMSH-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 477.55, ALogP 3.8, HBA 8, HBD 5, PSA 138.6, QED 0.25
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CCO)cc1
InChIKey: NBQJGJIWUJGULL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 432.51, ALogP 3.93, HBA 6, HBD 4, PSA 117.34, QED 0.35
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(NCCO)c(N)c1
InChIKey: JECJCLQFYWCRDU-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 462.54, ALogP 3.38, HBA 8, HBD 6, PSA 155.39, QED 0.22
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccc(F)cc3c2)sc1NC(=O)C1CC1
InChIKey: AEEIKONDHWELJP-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.41, ALogP 3.63, HBA 5, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccc(F)cc3c2)sc1NC(=O)c1ccc(NCCO)cc1
InChIKey: ADLBLBDOIGCLEO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.51, ALogP 3.93, HBA 7, HBD 5, PSA 129.37, QED 0.27
Compound (SMILES): CC(C)=CC(=O)Nc1sc(Nc2ccc3ccc(F)cc3c2)nc1C(N)=O
InChIKey: HZQABGBCEAFVHH-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 384.44, ALogP 4.18, HBA 5, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccc(F)cc3c2)sc1NC(=O)CCCCCN1CCOCC1
InChIKey: JKYWPBABSDHEQT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 485.59, ALogP 4.11, HBA 7, HBD 3, PSA 109.58, QED 0.37
Compound (SMILES): COc1ccc2cc(Nc3nc(C(N)=O)c(NC(=O)c4ccc(N)cc4)s3)ccc2c1
InChIKey: LSEABFAFSPEAJY-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 433.49, ALogP 3.98, HBA 7, HBD 4, PSA 132.36, QED 0.34
Compound (SMILES): COc1ccc2cc(Nc3nc(C(N)=O)c(NC(=O)C=C(C)C)s3)ccc2c1
InChIKey: KHYNPGRLNXPUCU-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.47, ALogP 4.05, HBA 6, HBD 3, PSA 106.34, QED 0.55
Compound (SMILES): NC(=O)c1nc(Nc2ccc3cc(CO)ccc3c2)sc1NC(=O)C1CC1
InChIKey: PATOAWBYQGJYOS-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 382.45, ALogP 2.98, HBA 6, HBD 4, PSA 117.34, QED 0.52
Compound (SMILES): CC(C)=CC(=O)Nc1sc(Nc2ccc3cc(CO)ccc3c2)nc1C(N)=O
InChIKey: JCXVMAYAMCFVII-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 396.47, ALogP 3.54, HBA 6, HBD 4, PSA 117.34, QED 0.48
Compound (SMILES): C[C@H](O)CNc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1
InChIKey: NSKXILPJBVJVDC-AWEZNQCLSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.55, ALogP 4.18, HBA 7, HBD 5, PSA 129.37, QED 0.27
Compound (SMILES): C[C@@H](O)CNc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1
InChIKey: NSKXILPJBVJVDC-CQSZACIVSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 461.55, ALogP 4.18, HBA 7, HBD 5, PSA 129.37, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2sc(Nc3ccc4cc(CO)ccc4c3)nc2C(N)=O)s1
InChIKey: RWXLOISVSDLDRO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.53, ALogP 4.25, HBA 7, HBD 4, PSA 117.34, QED 0.36
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CNCCO)cc1
InChIKey: MRRFDSXTQKJXMB-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 461.55, ALogP 3.47, HBA 7, HBD 5, PSA 129.37, QED 0.24
Compound (SMILES): CC#CC(=O)Nc1sc(Nc2ccc3ccccc3c2)nc1C(N)=O
InChIKey: BFXWQOVAMPODFG-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 350.4, ALogP 3.1, HBA 5, HBD 3, PSA 97.11, QED 0.63
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CCC(O)CC2)cc1
InChIKey: IIOIOUYIVMDCKX-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 501.61, ALogP 4.35, HBA 7, HBD 4, PSA 120.58, QED 0.3
Compound (SMILES): CN1CCN(C/C=C/C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)CC1
InChIKey: NCKNQDYTDAXWKO-QPJJXVBHSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.57, ALogP 2.88, HBA 7, HBD 3, PSA 103.59, QED 0.48
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CCNC(=O)C2)cc1
InChIKey: DZHVASXHXQNSCO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 500.58, ALogP 3.32, HBA 7, HBD 4, PSA 129.45, QED 0.31
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CCN(CCO)CC2)cc1
InChIKey: GBCXGIVYNMTSKT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 530.65, ALogP 3.5, HBA 8, HBD 4, PSA 123.82, QED 0.26
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(N2CCN(CCO)CC2)cc1
InChIKey: SADZFYNEAMLCJB-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 516.63, ALogP 3.51, HBA 8, HBD 4, PSA 123.82, QED 0.28
Compound (SMILES): NCCNc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1
InChIKey: OGGMWJCMMKQTHT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 446.54, ALogP 3.76, HBA 7, HBD 5, PSA 135.16, QED 0.28
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CCCCC2CO)cc1
InChIKey: GQJNHJAUDJTLRY-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 515.64, ALogP 4.74, HBA 7, HBD 4, PSA 120.58, QED 0.27
Compound (SMILES): CN1CCCN(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)CC1
InChIKey: SHSQBXHMJNQQLH-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 514.66, ALogP 4.53, HBA 7, HBD 3, PSA 103.59, QED 0.33
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cncn2)cc1
InChIKey: PHUVJYUVOGXXRV-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 469.53, ALogP 4.03, HBA 8, HBD 3, PSA 127.82, QED 0.33
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CC(O)C2)cc1
InChIKey: YUANSLDNJGPUHQ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 473.56, ALogP 3.57, HBA 7, HBD 4, PSA 120.58, QED 0.33
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CC[C@@H](O)C2)cc1
InChIKey: AHAABXCPZANMRP-OAQYLSRUSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 487.59, ALogP 3.96, HBA 7, HBD 4, PSA 120.58, QED 0.31
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CC[C@H](O)C2)cc1
InChIKey: AHAABXCPZANMRP-NRFANRHFSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.59, ALogP 3.96, HBA 7, HBD 4, PSA 120.58, QED 0.31
Compound (SMILES): C#CC(=O)Nc1sc(Nc2ccc3ccccc3c2)nc1C(N)=O
InChIKey: DUYXCBSPKKKQJU-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 336.38, ALogP 2.71, HBA 5, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2cnnn2)cc1
InChIKey: PVYWRGKNATVPLE-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 470.52, ALogP 3.43, HBA 9, HBD 3, PSA 140.71, QED 0.33
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(Cn2ccnc2)cc1
InChIKey: NXJHKJWBSQACCL-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.54, ALogP 4.64, HBA 7, HBD 3, PSA 114.93, QED 0.32
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)C#CCO
InChIKey: CDICEXOTTUXIGT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.4, ALogP 2.07, HBA 6, HBD 4, PSA 117.34, QED 0.53
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CC[C@H](N)C2)cc1
InChIKey: IHAKIBTZGCYMEE-FQEVSTJZSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.6, ALogP 3.92, HBA 7, HBD 4, PSA 126.37, QED 0.31
Compound (SMILES): CN(C)[C@H]1CCN(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)C1
InChIKey: NQDLGVGBZZVLHJ-QHCPKHFHSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinase Assay: The kinase assays were conducted in a 20 μl volume using 384-well plates (Greiner). The reaction mixture consists of compound or vehicle (1% DMSO), 0.08 ng/μl TNIK_N, 1 μM FITC-labeled substrate peptides, including ε-aminocaproic acid and 7 amino acids (described as SEQ ID NO. 3 in "Kinase assay of TEST EXAMPLE 1" of WO 2010/064111(P.31)), 20 mM Hepes, pH 7.5, 0.01% Triton X-100, 5 mM MgCl2, 25 μM ATP and 2 mM DTT. As blank, TNIK_N was excluded from the reaction mixture of vehicle (1% DMSO). The kinase reaction was carried out 1 h at room temperature and terminated by addition of 60 μl of the termination buffer (127 mM Hepes, pH 7.5, 26.7 mM EDTA, 0.01% Triton X-100, 1% DMSO and 0.13% Coating Reagent 3 (Caliper Life Sciences)). The amount of unphosphorylated and phosphorylated FITC-labeled substrate peptides was detected by Mobility Shift Micro Fluidic Technology (Caliper LC3000 System, Caliper Life Sciences).
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 514.66, ALogP 4.53, HBA 7, HBD 3, PSA 103.59, QED 0.32