lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(O)(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1
InChIKey: PJLQBLHRFZDFGV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 891.92, ALogP 8.47, HBA 11, HBD 3, PSA 157.59, QED 0.09
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: GDHFADVVJHHUHV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 954.57, ALogP 9.62, HBA 11, HBD 3, PSA 162.38, QED 0.08
Compound (SMILES): CN1CC[C@H](Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1
InChIKey: PJEZHRAQILPAFD-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 0.317 nM (pChEMBL 9.5)
Descriptors: MW 847.87, ALogP 8.71, HBA 10, HBD 2, PSA 137.36, QED 0.11
Compound (SMILES): CN1CC[C@@H](Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1
InChIKey: PJEZHRAQILPAFD-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 0.684 nM (pChEMBL 9.15999984741211)
Descriptors: MW 847.87, ALogP 8.71, HBA 10, HBD 2, PSA 137.36, QED 0.11
Compound (SMILES): CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(-c4ccc[nH]4)c3)cc2[N+](=O)[O-])CC1
InChIKey: ZHNBAJHVCLKOHA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were transferred into a 384-well plate. Then 10 uL of a protein/probe/antibody mix was added to each well at final concentrations listed in TABLE 1. The samples are then mixed on a shaker for 1 minute and incubated for an additional 3 hours at room temperature. For each assay, the probe/antibody and protein/probe/antibody were included on each assay plate as negative and positive controls, respectively. Fluorescence was measured on the Envision (Perkin Elmer) using a 340/35 nm excitation filter and 520/525 (F-Bak peptide) and 495/510 nm (Tb-labeled anti-Histidine antibody) emission filters. Inhibition constants (Ki) are shown in TABLE 2 below and were determined using Wang's equation (Wang Z.-X. An Exact Mathematical Expression For Describing Competitive Binding Of Two Different Ligands To A Protein Molecule.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 892.52, ALogP 9.45, HBA 10, HBD 3, PSA 153.15, QED 0.08
Compound (SMILES): N#C[C@H]1CCCCC1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: DLZJFUWJIGTHDZ-KEKZHRQWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.37, ALogP 2.98, HBA 5, HBD 2, PSA 96.73, QED 0.91
Compound (SMILES): CN(C)[C@@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1
InChIKey: WQPOTWFXOOAHHW-VDCCYECJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.5, ALogP 2.81, HBA 8, HBD 2, PSA 134.11, QED 0.64
Compound (SMILES): [C-]#[N+][C@H]1C[C@H](N2CCC2)CC[C@@H]1n1cc(Nc2ccc(OC(F)F)nc2)c(C(N)=O)c1
InChIKey: YVKWIIHEUFTVPO-HFTRVMKXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.46, ALogP 3.41, HBA 6, HBD 2, PSA 89.77, QED 0.66
Compound (SMILES): [C-]#[N+][C@@H]1C[C@H](C(=O)N2CC(C)(C)C2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIKey: IAZUWFIILWAGON-NIKGAXFTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.96, ALogP 3.88, HBA 5, HBD 2, PSA 97.61, QED 0.67
Compound (SMILES): CS(=O)(=O)N[C@@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1
InChIKey: TXBSXFKJVWHOHM-XBJHJHTJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.47, ALogP 1.65, HBA 7, HBD 3, PSA 142.9, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIKey: YIKWKYDCXBWSII-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 387.47, ALogP 2.38, HBA 7, HBD 2, PSA 130.87, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@H]3C#N)cc2C(N)=O)cc1
InChIKey: YIKWKYDCXBWSII-LRDDRELGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 387.47, ALogP 2.38, HBA 7, HBD 2, PSA 130.87, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIKey: FSWMZRDUSOUTIU-NHYWBVRUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.44, ALogP 3.27, HBA 7, HBD 2, PSA 130.87, QED 0.73
Compound (SMILES): N#C[C@H]1CCC2(C[C@@H]1n1cc(C(N)=O)c(Nc3ccccc3)n1)OCCO2
InChIKey: GOYVGGAPXFQVDR-CJNGLKHVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.41, ALogP 2.33, HBA 7, HBD 2, PSA 115.19, QED 0.86
Compound (SMILES): N#C[C@H]1CCC2(C[C@H]1n1cc(C(N)=O)c(Nc3ccccc3)n1)OCCO2
InChIKey: GOYVGGAPXFQVDR-CZUORRHYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.41, ALogP 2.33, HBA 7, HBD 2, PSA 115.19, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nn([C@@H]3CCCC[C@H]3C#N)cc2C(N)=O)cc1
InChIKey: YIKWKYDCXBWSII-BLLLJJGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.47, ALogP 2.38, HBA 7, HBD 2, PSA 130.87, QED 0.81
Compound (SMILES): N#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIKey: ZWWFNRRXUMRAJW-HCKVZZMMSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 457.43, ALogP 2.24, HBA 8, HBD 3, PSA 151.1, QED 0.62
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)ccc1N1CCCC1
InChIKey: HSGNCPAAWWYZCD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 409.42, ALogP 5.38, HBA 5, HBD 1, PSA 64.84, QED 0.63
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cccc(F)c3)n2)ccc1N1CCCC1
InChIKey: DEBNXBWEJBHDFV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 359.41, ALogP 4.5, HBA 5, HBD 1, PSA 64.84, QED 0.74
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(F)cc3)n2)ccc1N1CCCC1
InChIKey: XMFHAWXQAPTFGY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 359.41, ALogP 4.5, HBA 5, HBD 1, PSA 64.84, QED 0.74
Compound (SMILES): COc1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1
InChIKey: YYUULUBVWAMGFL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 371.44, ALogP 4.37, HBA 6, HBD 1, PSA 74.07, QED 0.72
Compound (SMILES): COc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1
InChIKey: PEDJYEKGYANTDW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 371.44, ALogP 4.37, HBA 6, HBD 1, PSA 74.07, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1
InChIKey: CNJHTAHVDZUFMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 398.47, ALogP 4.32, HBA 6, HBD 2, PSA 93.94, QED 0.66
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)ccc1N1CCCC1
InChIKey: KLBVVXUNATZXRZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 384.44, ALogP 3.46, HBA 6, HBD 2, PSA 107.93, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1
InChIKey: BQBPOQRFTQYPTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 398.47, ALogP 4.32, HBA 6, HBD 2, PSA 93.94, QED 0.66
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1
InChIKey: AFKVDWIIFZEFRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 419.51, ALogP 3.76, HBA 7, HBD 1, PSA 98.98, QED 0.67
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccccc3)n2)ccc1N1CCCC1
InChIKey: DDXXEUGRHPHUGC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 341.42, ALogP 4.36, HBA 5, HBD 1, PSA 64.84, QED 0.76
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccncc3)n2)ccc1N1CCCC1
InChIKey: KDZSWUJDQOJZHM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 342.41, ALogP 3.75, HBA 6, HBD 1, PSA 77.73, QED 0.78
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccccn3)n2)ccc1N1CCCC1
InChIKey: VHZFIWFXMHAVSI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 342.41, ALogP 3.75, HBA 6, HBD 1, PSA 77.73, QED 0.78
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc4c(c3)CC(=O)N4)n2)ccc1N1CCCC1
InChIKey: DHPSFJYFPJRCTN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 396.45, ALogP 3.85, HBA 6, HBD 2, PSA 93.94, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: ISBAEZZZSBUUNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 399.46, ALogP 3.71, HBA 7, HBD 2, PSA 106.83, QED 0.67
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)ccc1N1CCCC1
InChIKey: BEWCKABPPSBSRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 427.51, ALogP 3.59, HBA 8, HBD 1, PSA 90.2, QED 0.66
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc4c(c3)NC(=O)CC4)n2)ccc1N1CCCC1
InChIKey: LERPKMSQPRBRIA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 410.48, ALogP 4.24, HBA 6, HBD 2, PSA 93.94, QED 0.67
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cccnc3)n2)ccc1N1CCCC1
InChIKey: SKTPEHVIWKTTMB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 342.41, ALogP 3.75, HBA 6, HBD 1, PSA 77.73, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)cn2)CC1
InChIKey: NTJANNYRMDLZDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 440.56, ALogP 3.51, HBA 8, HBD 1, PSA 84.21, QED 0.65
Compound (SMILES): CN(C)c1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: VASPCOGGWPBHAK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 385.48, ALogP 3.82, HBA 7, HBD 1, PSA 80.97, QED 0.71