lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCOc1ccc(O)cc1)C(F)(F)F
InChIKey: UYINCNGKHHTTNF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 290.28, ALogP 3.85, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Oc1cccc(OCCCC(O)(O)C(F)(F)F)c1
InChIKey: MPCQEKMHZYEUQA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.21, ALogP 1.79, HBA 4, HBD 3, PSA 69.92, QED 0.56
Compound (SMILES): O=C(CCCCOc1cccc(O)c1)C(F)(F)F
InChIKey: RXXOOMUTIOWCFN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 262.23, ALogP 3.07, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C(CCCCCOc1cccc(O)c1)C(F)(F)F
InChIKey: QUPHMBXBFKMTAZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 276.25, ALogP 3.46, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(CCCOc1ccccc1O)C(F)(F)F
InChIKey: ONSGKUXSGOUZJS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 248.2, ALogP 2.68, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(CCCCOc1ccccc1O)C(F)(F)F
InChIKey: XPFVUXYISCOMNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.23, ALogP 3.07, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C(CCCCCOc1ccccc1O)C(F)(F)F
InChIKey: WOONFFHOTPWBTM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 276.25, ALogP 3.46, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(CCCCCOc1ccccc1)C(F)(F)F
InChIKey: QOLPXTTZVCUWMK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 260.25, ALogP 3.76, HBA 2, HBD 0, PSA 26.3, QED 0.7
Compound (SMILES): O=S(=O)(Cl)CCCCCCCc1ccc(OCc2ccccc2)cc1
InChIKey: WSJMMHZWIIYVHC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Enzyme Assay: All compound solutions are made to a concentration of 10 mM in DMSO. To test the stability of the compounds in enzyme assay conditions, 25 nmoles of the compound are incubated in TME buffer with 0.1% BSA (final volume of 250 uL) for 15 minutes at 37 C. Samples (100 uL) are taken at the start of the assay and after 15 minutes, diluted 1:5 with acetonitrile and centrifuged (20,000 RCF, five minutes, room temperature) to precipitate the proteins. The resulting supernatant is injected onto the HPLC. Calculations for determining the percent compound remaining are described in the following equation:% R=Peak Area (T15)/Peak Area (T0)To determine whether or not the compounds are good substrates for FAAH, 25 nmoles of the compound were incubated with 75 ug enzyme preparation in TME buffer with 0.1% BSA (final volume 250 uL). The reaction mixture is treated in the same manner as described above.
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.94, ALogP 5.33, HBA 3, HBD 0, PSA 43.37, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2sc(Nc3cccc4ccccc34)nc2C(N)=O)cc1
InChIKey: QAVVLQUXVAZUDJ-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 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 445.5, ALogP 4.35, HBA 6, HBD 4, PSA 126.21, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1
InChIKey: MEYASCISSHWIMK-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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.5, ALogP 4.35, HBA 6, HBD 4, PSA 126.21, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2sc(Nc3ccc4ncccc4c3)nc2C(N)=O)cc1
InChIKey: YEVWDVAFXBYRTF-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 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 419.47, ALogP 3.79, HBA 7, HBD 3, PSA 119.23, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1N
InChIKey: GOUTVBDBKUUZQG-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 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.49, ALogP 4.28, HBA 6, HBD 4, PSA 123.13, QED 0.36
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(NCCO)cc1
InChIKey: NDXXLKCPMIKASS-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 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 447.52, ALogP 3.8, HBA 7, HBD 5, PSA 129.37, QED 0.28
Compound (SMILES): CN(C)CCNc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1
InChIKey: TUOMHXBPDAVHPA-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 474.59, ALogP 4.36, HBA 7, HBD 4, PSA 112.38, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)CC1
InChIKey: QZDJDWSFRCUHKI-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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 486.6, ALogP 4.14, HBA 7, HBD 3, PSA 103.59, QED 0.38
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(NCCN2CCCCC2)cc1
InChIKey: MKSPZKFAEHWFCN-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 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.66, ALogP 5.29, HBA 7, HBD 4, PSA 112.38, QED 0.24
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(N)cc1
InChIKey: RUMYDPRRAHRPJA-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 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 403.47, ALogP 3.97, HBA 6, HBD 4, PSA 123.13, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)CC1
InChIKey: DLCDLTNFAGTBSG-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 500.63, ALogP 4.14, HBA 7, HBD 3, PSA 103.59, QED 0.35
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: WNZBWYKGYNFQPE-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 487.59, ALogP 4.22, HBA 7, HBD 3, PSA 109.58, QED 0.36
Compound (SMILES): NCc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1
InChIKey: BHOAQQIONKMFFB-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 417.49, ALogP 3.85, HBA 6, HBD 4, PSA 123.13, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3sc(Nc4ccc5ncccc5c4)nc3C(N)=O)cc2)CC1
InChIKey: URYZPSPUFSZXIE-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 487.59, ALogP 3.54, HBA 8, HBD 3, PSA 116.48, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3sc(Nc4cccc5ncccc45)nc3C(N)=O)cc2)CC1
InChIKey: QZNOLCMYTBAYCH-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 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 487.59, ALogP 3.54, HBA 8, HBD 3, PSA 116.48, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3sc(Nc4cccc5cccnc45)nc3C(N)=O)cc2)CC1
InChIKey: FZELPUUWRFBLBE-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 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.59, ALogP 3.54, HBA 8, HBD 3, PSA 116.48, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3sc(N(C)c4ccc5ncccc5c4)nc3C(N)=O)cc2)CC1
InChIKey: PYLIKXKNOBHEFT-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.62, ALogP 3.56, HBA 8, HBD 2, PSA 107.69, QED 0.42
Compound (SMILES): CN(CCO)c1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1
InChIKey: KQCYQPBTIWOOIO-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 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 461.55, ALogP 3.82, HBA 7, HBD 4, PSA 120.58, QED 0.32
Compound (SMILES): CC(O)CNc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1
InChIKey: NSKXILPJBVJVDC-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 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 461.55, ALogP 4.18, HBA 7, HBD 5, PSA 129.37, QED 0.27
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc[nH]1
InChIKey: XORLIUJENOPWKH-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 377.43, ALogP 3.72, HBA 5, HBD 4, PSA 112.9, QED 0.42
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1cc2sccc2[nH]1
InChIKey: HTLSBKWCLRUYKW-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 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 433.52, ALogP 4.93, HBA 6, HBD 4, PSA 112.9, QED 0.31
Compound (SMILES): NC(=O)c1nc(Nc2cccc3ncccc23)sc1NC(=O)c1ccsc1
InChIKey: XCMOTVVFGRTMTH-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 395.47, ALogP 3.85, HBA 7, HBD 3, PSA 110, QED 0.48
Compound (SMILES): NC(=O)c1nc(Nc2ccc3cnccc3c2)sc1NC(=O)c1ccsc1
InChIKey: IDAVJRUBWDSKDC-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 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.47, ALogP 3.85, HBA 7, HBD 3, PSA 110, QED 0.48
Compound (SMILES): CN(c1ccc2ncccc2c1)c1nc(C(N)=O)c(NC(=O)c2csc(CN3CCOCC3)c2)s1
InChIKey: OFVUWHXHPYOLDM-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 508.63, ALogP 3.7, HBA 9, HBD 2, PSA 113.68, QED 0.39
Compound (SMILES): CN1CCN(Cc2cc(C(=O)Nc3sc(Nc4cccc5ncccc45)nc3C(N)=O)cs2)CC1
InChIKey: DYYGSMLZXIIPEA-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 507.65, ALogP 3.6, HBA 9, HBD 3, PSA 116.48, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3sc(N(C)c4ccc5ccccc5c4)nc3C(N)=O)cc2)CC1
InChIKey: JLEBCNJBVLJHLW-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 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 500.63, ALogP 4.17, HBA 7, HBD 2, PSA 94.8, QED 0.41
Compound (SMILES): NC(=O)c1nc(Nc2ccc3cc(CO)ccc3c2)sc1NC(=O)c1ccsc1
InChIKey: LRFJSCXEGYIQPP-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 424.51, ALogP 3.94, HBA 7, HBD 4, PSA 117.34, QED 0.37
Compound (SMILES): COc1cc(Nc2nc(C(N)=O)c(NC(=O)c3ccsc3)s2)cc2ccccc12
InChIKey: SLBHZMMXTCXXGX-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 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.51, ALogP 4.46, HBA 7, HBD 3, PSA 106.34, QED 0.42
Compound (SMILES): NC(=O)c1nc(Nc2ccc3ccc(F)cc3c2)sc1NC(=O)c1ccsc1
InChIKey: FQBXUYJACLLMCI-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 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.47, ALogP 4.59, HBA 6, HBD 3, PSA 97.11, QED 0.45
Compound (SMILES): CC(C)=CC(=O)Nc1sc(Nc2ccc3ccccc3c2)nc1C(N)=O
InChIKey: LKNZPDOEQWSSHI-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 366.45, ALogP 4.04, HBA 5, HBD 3, PSA 97.11, QED 0.59