lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H]1C[C@@H](CO)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1
InChIKey: JEYMTHFRFGDBSF-AEFFLSMTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.52, ALogP 4.46, HBA 6, HBD 3, PSA 87.3, QED 0.41
Compound (SMILES): CCO[C@@H]1C[C@H](N)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1
InChIKey: QEPUHWQDZRVJLO-ZWKOTPCHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 476.53, ALogP 4.66, HBA 7, HBD 2, PSA 89.19, QED 0.42
Compound (SMILES): N[C@@H]1CCCN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1
InChIKey: BMYXNSDMYMRNAW-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.48, ALogP 4.64, HBA 6, HBD 2, PSA 79.96, QED 0.49
Compound (SMILES): NC1CC(N)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1
InChIKey: HQICZWRMSXLUFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 447.49, ALogP 3.58, HBA 7, HBD 3, PSA 105.98, QED 0.44
Compound (SMILES): N[C@@H]1CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CC[C@H]1F
InChIKey: CJCNVDWBDYXQMZ-CRAIPNDOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 450.47, ALogP 4.59, HBA 6, HBD 2, PSA 79.96, QED 0.47
Compound (SMILES): N[C@H]1CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CC[C@@H]1F
InChIKey: CJCNVDWBDYXQMZ-YJBOKZPZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 450.47, ALogP 4.59, HBA 6, HBD 2, PSA 79.96, QED 0.47
Compound (SMILES): NC1CCCCN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1
InChIKey: WNRDIKVAZGENRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 446.51, ALogP 5.03, HBA 6, HBD 2, PSA 79.96, QED 0.46
Compound (SMILES): N[C@H]1CCCN(c2ncncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1
InChIKey: XPBFQTIASOFUJQ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 433.47, ALogP 4.04, HBA 7, HBD 2, PSA 92.85, QED 0.5
Compound (SMILES): N[C@H]1C[C@@H](CF)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1
InChIKey: JLQSMFNIARXKCU-RDJZCZTQSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.5, ALogP 4.84, HBA 6, HBD 2, PSA 79.96, QED 0.44
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1
InChIKey: ODHWZXUUXOFUQZ-DOTOQJQBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.51, ALogP 4.89, HBA 6, HBD 2, PSA 79.96, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H](N)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1
InChIKey: ODHWZXUUXOFUQZ-WBVHZDCISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.51, ALogP 4.89, HBA 6, HBD 2, PSA 79.96, QED 0.46
Compound (SMILES): NC1CCCN(c2ccncc2Nc2cccc3cnc(-c4nccs4)nc23)C1
InChIKey: OAYLGJMFKMEJKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 403.52, ALogP 3.82, HBA 8, HBD 2, PSA 92.85, QED 0.53
Compound (SMILES): N[C@H]1CCCN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1
InChIKey: BMYXNSDMYMRNAW-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 432.48, ALogP 4.64, HBA 6, HBD 2, PSA 79.96, QED 0.49
Compound (SMILES): N[C@H]1CCCN(c2ccncc2Nc2cccc3cnc(-c4ccccc4F)nc23)C1
InChIKey: AJEKKBSRNRYYET-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.49, ALogP 4.5, HBA 6, HBD 2, PSA 79.96, QED 0.51
Compound (SMILES): N[C@H]1CCCN(c2ccncc2Nc2cccc3cnc(-c4cccc(-c5nccs5)c4)nc23)C1
InChIKey: JZBBTWBWAAABLO-NRFANRHFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 uA per well. To start the reaction, 10 ul of 5 nM Pim1 kinase and 80 uM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 ul of 40 uM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 uM ATP, 40 uM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 ul KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 479.61, ALogP 5.49, HBA 8, HBD 2, PSA 92.85, QED 0.34
Compound (SMILES): [C-]#[N+]C1C(C)=NC2=C(C(=O)OC2)C1c1ccc2n[nH]c(C)c2c1
InChIKey: ZPJBJFQOAIBECC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propane-sulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 306.33, ALogP 2.53, HBA 4, HBD 1, PSA 71.7, QED 0.65
Compound (SMILES): [C-]#[N+]C1C(C)=NC2=C(C(=O)OCC2(C)C)C1c1ccc2n[nH]c(C)c2c1
InChIKey: MCETWHATGTVTFX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Homogeneous Time-Resolved Fluorescence Assay: For the assay, 50 mL of a 100-fold concentrated solution of the test compound in DMSO is pipetted into a black low-volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 2 uL of a solution of c-Met in assay buffer [25 mM Hepes/NaOH, pH 7.5; 5 mM MgCl2; 5 mM MnCl2; 2 mM dithiothreitol; 0.1% (v/v) Tween 20 (Sigma); 0.1% (w/v) bovine serum albumin] are added, and the mixture is incubated for 15 min at 22 C. to allow pre-binding of the test compound to the enzyme before the start of the kinase reaction. Then, the kinase reaction is started by the addition of 3 uL of a solution of adenosine triphosphate (ATP, 16.7 uM; final concentration in the 5 uL assay volume is 10 uM) and substrate (2.27 ug/mL, final concentration in the 5 uL assay volume is 1.36 ug/mL 30 nM) in assay buffer, and the resulting mixture is incubated for a reaction time of 30 min at 22 C.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.41, ALogP 3.55, HBA 4, HBD 1, PSA 71.7, QED 0.63
Compound (SMILES): [C-]#[N+]C1C(C)=NC2=C(C(=O)NC2)C1c1ccc2n[nH]c(C)c2c1
InChIKey: PYYVVGWOCLORHM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propane-sulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 305.34, ALogP 2.1, HBA 3, HBD 2, PSA 74.5, QED 0.79
Compound (SMILES): [C-]#[N+]C1=C(C(F)(F)F)N=C2COC(=O)C2C1c1ccc2n[nH]c(C)c2c1
InChIKey: GRKLXTVXJQFNOE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Homogeneous Time-Resolved Fluorescence Assay: For the assay, 50 mL of a 100-fold concentrated solution of the test compound in DMSO is pipetted into a black low-volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 2 uL of a solution of c-Met in assay buffer [25 mM Hepes/NaOH, pH 7.5; 5 mM MgCl2; 5 mM MnCl2; 2 mM dithiothreitol; 0.1% (v/v) Tween 20 (Sigma); 0.1% (w/v) bovine serum albumin] are added, and the mixture is incubated for 15 min at 22 C. to allow pre-binding of the test compound to the enzyme before the start of the kinase reaction. Then, the kinase reaction is started by the addition of 3 uL of a solution of adenosine triphosphate (ATP, 16.7 uM; final concentration in the 5 uL assay volume is 10 uM) and substrate (2.27 ug/mL, final concentration in the 5 uL assay volume is 1.36 ug/mL 30 nM) in assay buffer, and the resulting mixture is incubated for a reaction time of 30 min at 22 C.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.3, ALogP 3.28, HBA 4, HBD 1, PSA 71.7, QED 0.63
Compound (SMILES): [C-]#[N+]C1=C2COCCN2C2=C(C(=O)OC2)C1c1ccc2[nH]nc(C)c2c1
InChIKey: RWVZNAHDKKVNTP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propane-sulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.36, ALogP 2.24, HBA 5, HBD 1, PSA 71.81, QED 0.63
Compound (SMILES): [C-]#[N+]C1C(C)=NC2=C(C(=O)OC2)C1c1ccc2[nH]nc(-c3ccc(OC(C)C)nc3)c2c1
InChIKey: YZSPKSVHFQXFMN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propane-sulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.46, ALogP 4.07, HBA 6, HBD 1, PSA 93.82, QED 0.5
Compound (SMILES): [C-]#[N+]C1=C(c2ccc(F)cc2)N=C2COC(=O)C2C1c1ccc2n[nH]c(C)c2c1
InChIKey: YCAXYDWVXDZEAN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propane-sulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.39, ALogP 4.01, HBA 4, HBD 1, PSA 71.7, QED 0.53
Compound (SMILES): [C-]#[N+]C1=C(c2ccc(F)cc2F)N=C2COC(=O)C2C1c1ccc2n[nH]c(C)c2c1
InChIKey: SOLZLGSOKZXYLX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Homogeneous Time-Resolved Fluorescence Assay: For the assay, 50 mL of a 100-fold concentrated solution of the test compound in DMSO is pipetted into a black low-volume 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 2 uL of a solution of c-Met in assay buffer [25 mM Hepes/NaOH, pH 7.5; 5 mM MgCl2; 5 mM MnCl2; 2 mM dithiothreitol; 0.1% (v/v) Tween 20 (Sigma); 0.1% (w/v) bovine serum albumin] are added, and the mixture is incubated for 15 min at 22 C. to allow pre-binding of the test compound to the enzyme before the start of the kinase reaction. Then, the kinase reaction is started by the addition of 3 uL of a solution of adenosine triphosphate (ATP, 16.7 uM; final concentration in the 5 uL assay volume is 10 uM) and substrate (2.27 ug/mL, final concentration in the 5 uL assay volume is 1.36 ug/mL 30 nM) in assay buffer, and the resulting mixture is incubated for a reaction time of 30 min at 22 C.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.38, ALogP 4.15, HBA 4, HBD 1, PSA 71.7, QED 0.52
Compound (SMILES): [C-]#[N+]C1=C(c2ccc(F)cc2)N=C2COC(=O)C2C1c1cc2cn[nH]c2cc1F
InChIKey: GUZNKTXJGSLGLH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propane-sulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.35, ALogP 3.84, HBA 4, HBD 1, PSA 71.7, QED 0.53
Compound (SMILES): [C-]#[N+]C1=C(C(F)(F)F)N=C2COC(=O)C2C1c1cc2c(C)n[nH]c2cc1F
InChIKey: AALHLPVAYBUAFB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propane-sulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.29, ALogP 3.41, HBA 4, HBD 1, PSA 71.7, QED 0.47
Compound (SMILES): [C-]#[N+]C1C(C(C)C)=NC2=C(C(=O)OC2)C1c1ccc2[nH]nc(C)c2c1
InChIKey: GWHVNDIKKSYGTL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Tyrosine Kinase Activity Assay: Recombinant human c-Met protein (Invitrogen, Carlsbad, Calif., USA) is used. As substrate for the kinase reaction the peptide KKKSPGEYVNIEFG (JPT, Germany) is used. For the assay, 1 uL of a 51-fold concentrated solution of the test compound in DMSO is pipetted into a white 384-well microtiter plate (Greiner Bio-One, Frickenhausen, Germany). 25 uL of a solution of c-Met (final concentration 30 nM) and pyruvate kinase/lactate dehydrogenase (Roche Diagnostics, Mannheim, Germany; final concentration 8 mg/L) in assay buffer [3-(N-morpholino)propane-sulfonic acid (MOPS), 50 mM, pH 7; MgCl2, 10 mM; bovine serum albumin (BSA), 0.01%; Triton X 100, 0.01%; DTT, 2 mM] are added, and the mixture is incubated for 5 min at room temperature. Then, the kinase reaction is started by the addition of 25 uL of a solution of adenosine triphosphate (ATP, final concentration 30 uM), substrate (final concentration 100 uM), nicotinamide adenine dinucleotide.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 334.38, ALogP 3.16, HBA 4, HBD 1, PSA 71.7, QED 0.68
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)C1CCCCC1
InChIKey: OMEMBEXNWIPJBE-FTJBHMTQSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In Vitro Assay: CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 608.63, ALogP 6.88, HBA 6, HBD 0, PSA 67.15, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC(C)C
InChIKey: AULOXRXXOHSPCL-RPWUZVMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In Vitro Assay: CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 598.59, ALogP 6.57, HBA 7, HBD 0, PSA 76.38, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC(C)(C)C
InChIKey: VGLXUQVSJICPGA-RPWUZVMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In Vitro Assay: CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 612.62, ALogP 6.96, HBA 7, HBD 0, PSA 76.38, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCOCC1
InChIKey: YFDKBIUXEVPGGT-RPWUZVMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In Vitro Assay: CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 626.6, ALogP 6.09, HBA 8, HBD 0, PSA 85.61, QED 0.29
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC1CCOCC1
InChIKey: WDXGJWFLTPZUPK-FTJBHMTQSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In Vitro Assay: CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 640.63, ALogP 6.34, HBA 8, HBD 0, PSA 85.61, QED 0.27
Compound (SMILES): CCC(CC)OC(=O)N1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H]1CC
InChIKey: BSDUYXQMRURDKY-RPWUZVMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In Vitro Assay: CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 612.62, ALogP 7.1, HBA 7, HBD 0, PSA 76.38, QED 0.24
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC(F)(F)F
InChIKey: AFGRSHLQUGJVBA-RTWAWAEBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In Vitro Assay: CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 624.51, ALogP 6.47, HBA 7, HBD 0, PSA 76.38, QED 0.28
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCCC1
InChIKey: WXTYURFXSJCFMZ-RPWUZVMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In Vitro Assay: CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 610.6, ALogP 6.85, HBA 7, HBD 0, PSA 76.38, QED 0.27
Compound (SMILES): CCC(C)OC(=O)N1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H]1CC
InChIKey: SMKZRYUCORUOAE-ZCWDRPESSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In Vitro Assay: CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 598.59, ALogP 6.71, HBA 7, HBD 0, PSA 76.38, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OCC1(CC)COC1
InChIKey: XCZDRSBSWKMKLT-RPBOFIJWSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In Vitro Assay: CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 640.63, ALogP 6.34, HBA 8, HBD 0, PSA 85.61, QED 0.25
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CC[C@H](O)C3)cn2)CN1C(=O)OC(C)C
InChIKey: IDUABUJQBLRYHH-GIWBLDEGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In Vitro Assay: CETP Activity Kit (#RB-RPAK) was purchased from Roar Biochemical, Inc. (New York, N.Y., USA). To each well of a 96-well NBS half-area plate (costar #3686), 1.2 ng/well of the donor solution, 1 uL of the acceptor solution and 5 uL compound solution diluted in 100% DMSO were added in a 38 uL of buffer containing 10 mM Tris, 150 mM NaCl and 2 mM EDTA, pH 7.4. Then, the plate was sealed with Themowell Sealers (costar #6524) and followed by a mixing on a plate shaker by MICROPLATE MIXER MPX-96 (IWAKI) at power 3 for 10 sec at room temperature. After 10-min incubation at 37C., the reaction was started by adding 5 uL of rhCETP solution (Cardiovascular Target, New York, N.Y., USA) and mixed on the plate shaker for 10 sec, then the fluorescence intensity at 0 min was measured by a ARVO SX (Perkin Elmerr, USA) at excitation wavelength of 465 nm and emission wavelength of 535 nm. After 120 min-incubation at 37C., fluorescence intensity was measured again.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 589.58, ALogP 5.49, HBA 7, HBD 1, PSA 82.03, QED 0.43