lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1C[C@H](O)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: MGVBQZCURGNGQO-MJBXVCDLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.49, ALogP 5, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): C[C@@H]1C[C@H](O)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)sc2N)C1
InChIKey: SDSSZBQMUURFEC-XQQFMLRXSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.51, ALogP 4.58, HBA 6, HBD 3, PSA 101.13, QED 0.55
Compound (SMILES): Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@@H]1CCC[C@H](N)C1
InChIKey: FNKRKMGPGVJYDC-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.5, ALogP 4.3, HBA 6, HBD 3, PSA 106.92, QED 0.57
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: LYAZTMOXEBYWIS-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.48, ALogP 4.72, HBA 5, HBD 2, PSA 80.9, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1O
InChIKey: YLYOPFUNIKCBEG-LCCAYYTGSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.5, ALogP 2.88, HBA 7, HBD 3, PSA 104.37, QED 0.57
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: YLYOPFUNIKCBEG-GEDNVKPRSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.5, ALogP 2.88, HBA 7, HBD 3, PSA 104.37, QED 0.57
Compound (SMILES): N[C@@H]1C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@@H]1O
InChIKey: PAVPZPCSAGSHHJ-MZKGEVEHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.48, ALogP 3.69, HBA 6, HBD 3, PSA 101.13, QED 0.59
Compound (SMILES): Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@@H]1CC[C@H](O)[C@H](N)C1
InChIKey: XJITURPRQZVUBE-HQQWDMGQSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.5, ALogP 3.27, HBA 7, HBD 4, PSA 127.15, QED 0.49
Compound (SMILES): N[C@@H]1C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@H]1O
InChIKey: PAVPZPCSAGSHHJ-PZDGAKPMSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.48, ALogP 3.69, HBA 6, HBD 3, PSA 101.13, QED 0.59
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(C3CCCCC3)n2)C1
InChIKey: RIXIGCWSXMWELC-UAGQMJEPSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.58, ALogP 5.07, HBA 5, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: ANSIRGLMUHWNPB-CGVCYLSUSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.51, ALogP 3.94, HBA 6, HBD 3, PSA 101.13, QED 0.57
Compound (SMILES): N[C@@H]1C[C@H](c2ccncc2NC(=O)c2csc(C3CCCCC3)n2)C[C@H](N)[C@H]1O
InChIKey: AEHXIQDMWQDFQF-JCRXNAEUSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 415.56, ALogP 2.73, HBA 7, HBD 4, PSA 127.15, QED 0.61
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1O
InChIKey: ANSIRGLMUHWNPB-LBOSBVAVSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.51, ALogP 3.94, HBA 6, HBD 3, PSA 101.13, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: YKTHPBIEPMMOPM-MJBXVCDLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.51, ALogP 4.97, HBA 5, HBD 2, PSA 80.9, QED 0.62
Compound (SMILES): CC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: JRMXORAYSQPTMU-UONOGXRCSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.54, ALogP 5.36, HBA 5, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): N[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3ccccc3)n2)C1
InChIKey: JLGPSJZWENLOLE-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 379.49, ALogP 3.38, HBA 6, HBD 2, PSA 84.14, QED 0.73
Compound (SMILES): N[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3ccccc3F)n2)C1
InChIKey: FEIGOJWLHHRBHZ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 397.48, ALogP 3.52, HBA 6, HBD 2, PSA 84.14, QED 0.7
Compound (SMILES): CC(C)NC(=O)c1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)cs2)c1
InChIKey: YZAQSGMOAYQDAV-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 482.59, ALogP 3.66, HBA 7, HBD 3, PSA 113.24, QED 0.49
Compound (SMILES): COc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)cs2)c1F
InChIKey: YBWLXPNKRDWXAP-MJBXVCDLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.53, ALogP 4.98, HBA 6, HBD 2, PSA 90.13, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)cs2)c1F
InChIKey: NENYUFKIMYPYBK-XHSDSOJGSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.59, ALogP 5.75, HBA 6, HBD 2, PSA 90.13, QED 0.46
Compound (SMILES): CCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)cs2)c1F
InChIKey: LHUASYMEOPGJLS-ZNMIVQPWSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.56, ALogP 5.37, HBA 6, HBD 2, PSA 90.13, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(F)c3F)n2)C1
InChIKey: QECUEJIBDRRTOL-XQQFMLRXSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.5, ALogP 5.11, HBA 5, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)ccc(Cl)c3F)n2)C1
InChIKey: QFGXSSFSKIVBOP-XQQFMLRXSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.95, ALogP 5.62, HBA 5, HBD 2, PSA 80.9, QED 0.49
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cc(O)cc3F)n2)C1
InChIKey: NPIIOAIPYXDRBZ-XQQFMLRXSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.51, ALogP 4.67, HBA 6, HBD 3, PSA 101.13, QED 0.54
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1F
InChIKey: WSTRRKGONYVANU-LBOSBVAVSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Depletion Assay: The activity of PIM3 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 piper well. To start the reaction, 10 μl of 10 nM Pim3 kinase and 200 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 80 μM ATP in assay buffer is added. Final assay concentrations are 5 nM PIM1, 40 μM ATP, 100 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped by the addition of 20 μl 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 446.5, ALogP 4.91, HBA 5, HBD 2, PSA 80.9, QED 0.6
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)C4=CC5C=CC=CC5N4)c3N)ccc2[nH]1
InChIKey: TVFMZRKDNNYDFP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.41, ALogP 2.42, HBA 6, HBD 3, PSA 101.62, QED 0.62
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(O)CC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: KUVWKWBBXWESBE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.55, ALogP 3.31, HBA 7, HBD 4, PSA 128.85, QED 0.29
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCNCC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: YAQMWABNMQSFJS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 454.54, ALogP 2.76, HBA 7, HBD 4, PSA 120.65, QED 0.3
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OCCN6CCOCC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: WGEUPMAJTYQVEP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 485.55, ALogP 3.06, HBA 8, HBD 3, PSA 127.08, QED 0.3
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OC6CCOCC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: FBKIPMHVNJQANW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 456.51, ALogP 3.91, HBA 7, HBD 3, PSA 123.84, QED 0.34
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(F)c(Br)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: XRLFKHYILNWINJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.27, ALogP 4.25, HBA 5, HBD 3, PSA 105.38, QED 0.36
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6ccc(F)cc6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: LARHWOZUTTUWPB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.48, ALogP 5.16, HBA 5, HBD 3, PSA 105.38, QED 0.32
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6cccc(C(F)(F)F)c6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: QRNIDLJCQJRXOX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 500.48, ALogP 6.04, HBA 5, HBD 3, PSA 105.38, QED 0.26
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6CCCC(F)(F)C6)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: XPJZNFSHCZZAQF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 503.51, ALogP 4.22, HBA 6, HBD 3, PSA 125.69, QED 0.32
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)NCC(F)(F)F)ccc5[nH]4)c3N)ccc2[nH]1
InChIKey: SSCBEDGUPGJMQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.44, ALogP 3.64, HBA 6, HBD 4, PSA 134.48, QED 0.28
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6ccc(C(F)(F)F)cn6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: OQIOOVKROVOWAL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 501.47, ALogP 5.43, HBA 6, HBD 3, PSA 118.27, QED 0.28
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CO)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: HKLFXGIFTLYVQG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.42, ALogP 2.84, HBA 6, HBD 4, PSA 125.61, QED 0.35
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OCCN6CCN(C)CC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: YRFNUGHTYVDUEW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 498.59, ALogP 2.98, HBA 8, HBD 3, PSA 121.09, QED 0.3
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(OCC6(C)COC6)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: KTMMZCLUGNPLAT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 456.51, ALogP 3.77, HBA 7, HBD 3, PSA 123.84, QED 0.33
Compound (SMILES): COCCN(CCOC)Cc1ccc2cc(C(=O)C3C=NN(c4ccc5[nH]c(C)nc5c4)C3N)[nH]c2c1
InChIKey: NKOQGUAOVGXWMB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 503.61, ALogP 3.04, HBA 8, HBD 3, PSA 124.86, QED 0.27
Compound (SMILES): C#CCN(C)Cc1ccc2cc(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)[nH]c2c1
InChIKey: FIPQREIXXPPEPA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.51, ALogP 3.42, HBA 6, HBD 3, PSA 108.62, QED 0.28
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCOC[C@@H]6C)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: PKDVKKBPKSYAPH-HNNXBMFYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 469.55, ALogP 3.57, HBA 7, HBD 3, PSA 117.85, QED 0.34
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(Br)cc5[nH]4)c3N)ccc2[nH]1
InChIKey: AMMKZXLXQZTHBG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 by time-resolved fluorescence or time-resolved fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 435.29, ALogP 4.11, HBA 5, HBD 3, PSA 105.38, QED 0.37
Compound (SMILES): Cc1nc2cc(-n3ncc(C(=O)c4cc5ncccc5[nH]4)c3N)ccc2[nH]1
InChIKey: FWUPGRCAIARXDF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzyme Inhibition Assay: The FGFR3-inhibiting activity was measured based on the activity to inhibit phosphorylation of the biotinylated peptide EGPWLEEEEEAYGWMDF by the human FGFR3 enzyme (Calm Biosciences, cat. 08-135). Phosphorylated biotinylated peptides were detected by the time-resolved fluorescent measurement using a europium cryptate-linked anti-phophotyrosine antibody and a streptavidin to which XL665, a derivative of allophycocyanine, is linked. The 50% inhibitory concentration (IC50) was calculated based on the inhibitory rate against the control group without test substances.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 357.38, ALogP 2.75, HBA 6, HBD 3, PSA 118.27, QED 0.43