lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [N-]=[N+]=NCCOCCOCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
InChIKey: LEWPUTUJPKJSGB-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 223.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 729.8, ALogP 4.01, HBA 14, HBD 6, PSA 238.87, QED 0.02
Compound (SMILES): O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)NCc3ccccc3)cc2)n1)c1ccccc1
InChIKey: TYPXQOCPUHDKSH-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: Inhibition Assay: MDCK cells stably transfected with rat PGT (Endo et al., 2002) were seeded at 15-20% confluence on 24-well plates. The day on which the cells were seeded was considered day 1. PGE2 uptake experiments were conducted on day 4. All of the PGE2 uptake experiments were conducted at room temperature. On day 4, cells were washed twice with Waymouth buffer (135 mM NaCl, 13 mM H-Hepes, 13 mM Na-Hepes, 2.5 mM CaCl2, 1.2 mM MgCl2, 0.8 mM MgSO4, 5 mM KCl, and 28 mM D-glucose). Then 200 μL of Waymouth buffer containing [3H]PGE2 (purchased from Perkin Elmer) was added to each well. At the designed time, the uptake of [3H]PGE2 was stopped by aspiration of uptake buffer; this was followed by immediate washing twice with 500 μL of chilled Waymouth buffer. Cells were then lysed with 100 μL lysis buffer containing 0.25% SDS and 0.05 N NaOH. 1.5 mL of scintillation solution was added to each well, and intracellular [3H]PGE2 was counted by MicroBeta Counter.
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 662.75, ALogP 4.87, HBA 11, HBD 6, PSA 171.65, QED 0.06
Compound (SMILES): CN1CCC(C)(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-])CC1
InChIKey: CRQIWXSIJFOWKK-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 μM (2× starting concentration; 10% DMSO) and 10 μL were transferred into a 384-well plate. Then 10 μL 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 probed 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.
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 875.92, ALogP 9.49, HBA 10, HBD 2, PSA 137.36, QED 0.1
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CC6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: FODHFYMEZCHEEG-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 μM (2× starting concentration; 10% DMSO) and 10 μL were transferred into a 384-well plate. Then 10 μL 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 probed 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.
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 901.96, ALogP 9.88, HBA 10, HBD 2, PSA 137.36, QED 0.09
Compound (SMILES): N#C[C@H]1CCCCC1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIKey: DLZJFUWJIGTHDZ-KEKZHRQWSA-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 = 30 nM (pChEMBL 7.519999980926514)
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 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 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 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 = 87 nM (pChEMBL 7.059999942779541)
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 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 = 290 nM (pChEMBL 6.539999961853027)
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 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 = 0.9 nM (pChEMBL 9.050000190734863)
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 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 = 3 nM (pChEMBL 8.520000457763672)
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 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 = 32 nM (pChEMBL 7.5)
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 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 = 1 nM (pChEMBL 9)
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 = 59 nM (pChEMBL 7.230000019073486)
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 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 = 147 nM (pChEMBL 6.829999923706055)
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 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 = 2 nM (pChEMBL 8.699999809265137)
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 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 457.43, ALogP 2.24, HBA 8, HBD 3, PSA 151.1, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1
InChIKey: CNJHTAHVDZUFMJ-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 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: 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 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: 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 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: 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 419.51, ALogP 3.76, HBA 7, HBD 1, PSA 98.98, QED 0.67
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc4c(c3)CC(=O)N4)n2)ccc1N1CCCC1
InChIKey: DHPSFJYFPJRCTN-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 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: 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 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: 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 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: 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 410.48, ALogP 4.24, HBA 6, HBD 2, PSA 93.94, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)cn2)CC1
InChIKey: NTJANNYRMDLZDP-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 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: 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 385.48, ALogP 3.82, HBA 7, HBD 1, PSA 80.97, QED 0.71
Compound (SMILES): Cc1cc(C(N)=O)ccc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1
InChIKey: YCRIAEHEZQPJPG-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 398.47, ALogP 3.77, HBA 6, HBD 2, PSA 107.93, QED 0.68
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: KFYPPJYKQDMGCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 345.41, ALogP 3.09, HBA 7, HBD 1, PSA 82.66, QED 0.78
Compound (SMILES): Cn1cnc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1
InChIKey: KLNITVITXATEGG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 345.41, ALogP 3.09, HBA 7, HBD 1, PSA 82.66, QED 0.78
Compound (SMILES): COc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: FHKAUBRSHCUQET-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 372.43, ALogP 3.76, HBA 7, HBD 1, PSA 86.96, QED 0.73
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccn(CC(N)=O)n3)n2)ccc1N1CCCC1
InChIKey: IBQPWPIDOQZJIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 388.44, ALogP 2.04, HBA 8, HBD 2, PSA 125.75, QED 0.66
Compound (SMILES): Cn1cncc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1
InChIKey: NYTXNSGKXJZIID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 345.41, ALogP 3.09, HBA 7, HBD 1, PSA 82.66, QED 0.78
Compound (SMILES): Cc1cc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)on1
InChIKey: OAVPIWRPMVOZMH-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 346.39, ALogP 3.66, HBA 7, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): Cn1nccc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1
InChIKey: DAZUIYGZOWVNPV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 345.41, ALogP 3.09, HBA 7, HBD 1, PSA 82.66, QED 0.78
Compound (SMILES): Cn1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)n1
InChIKey: XIUFLCIKFANRKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 345.41, ALogP 3.09, HBA 7, HBD 1, PSA 82.66, QED 0.78
Compound (SMILES): CN(C)CCNc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: RBBVRVUYOVMAMC-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 428.54, ALogP 3.73, HBA 8, HBD 2, PSA 93, QED 0.56
Compound (SMILES): CN(C)CCN(C)c1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIKey: BTUANDGZVRMZJE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Time-Resolved Fluorescence-based Lanthascreen Assay: Inhibitions studies were performed using a time-resolved fluorescence-based Lanthascreen assay. Phosphorylation of a fluorescein-labelled substrate peptide is measured using terbium-labeled phosphospecific antibodies. Terbium is excited at 340 nm and the FRET energy transfer to fluorescein is measured at 495 and 520 nm. The emission ratio between 520 and 495 is a measure of the level of phosphorylation of the substrate by the kinase.Kinase inhibition assays (10 Î¼L) were performed at 20Â° C. in 384-well plate format. Compound IC50 values were determined at the apparent Km for ATP (20 Î¼M) based on a radiometric assay (Invitrogen) using 8 or 10 point curves in duplicate. The final reaction conditions contained 400 nM fluorescein-IkBÎ± substrate (DRHDSGLDSMKDE), 20 Î¼M ATP, 2 nM or 8 nM IKKÎµ or TBK1 kinase respectively, and 3% DMSO in kinase assay buffer consisting of 50 mM HEPES (pH 7.5), 10 mM MgCl, 1 mM EGTA, 0.01% Brij-35.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 442.57, ALogP 3.75, HBA 8, HBD 1, PSA 84.21, QED 0.56