lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1
InChIKey: ORIUYOMCIQSKDJ-GBHNBHKPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 607.64, ALogP 4.48, HBA 9, HBD 3, PSA 141.07, QED 0.29
Compound (SMILES): COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C)cc3F)n2)C[C@@H]1C
InChIKey: QYFGCYLEXSUIII-JWGOKDHHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 527.55, ALogP 4.69, HBA 6, HBD 3, PSA 119.23, QED 0.44
Compound (SMILES): Cc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1
InChIKey: BNXXSPKXSUAPBT-PSTLZIQHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 521.55, ALogP 4.8, HBA 7, HBD 2, PSA 111.61, QED 0.39
Compound (SMILES): COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4COC4)cc3F)n2)C[C@@H]1C
InChIKey: HTQXVRONIVCCQX-JSFCDGKRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 569.58, ALogP 4.49, HBA 7, HBD 3, PSA 128.46, QED 0.4
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1OCCC#N
InChIKey: UEYVMWQIHAGSEU-CRCPTHGHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 609.65, ALogP 5.51, HBA 8, HBD 2, PSA 132.38, QED 0.3
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCC4)cc3F)n2)C[C@@H](N)[C@H]1OCCC#N
InChIKey: LDKXEQFXIGEBKS-GBHNBHKPSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 579.62, ALogP 5.32, HBA 7, HBD 3, PSA 134.15, QED 0.31
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(C#N)nn1
InChIKey: HDULSAMRXKTHMN-QSDAWVJHSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 13.33 nM (pChEMBL 7.880000114440918)
Descriptors: MW 532.53, ALogP 4.36, HBA 8, HBD 2, PSA 135.4, QED 0.39
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(C2CC2)nn1
InChIKey: QXAYUMXTGXOKMA-DMAXXTPKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 547.59, ALogP 5.36, HBA 7, HBD 2, PSA 111.61, QED 0.34
Compound (SMILES): C=C(C)c1cn([C@@H]2[C@H](N)C[C@H](c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)C[C@@H]2C)nn1
InChIKey: RGZGZMHXTYKFAM-VEAWDGRHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 547.59, ALogP 5.52, HBA 7, HBD 2, PSA 111.61, QED 0.33
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1n1cc(C(C)(C)O)nn1
InChIKey: OQRWOBXXBNBNNS-PPEGXDHJSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 565.6, ALogP 4.71, HBA 8, HBD 3, PSA 131.84, QED 0.31
Compound (SMILES): C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H](N)[C@@H]1OCC(=O)O
InChIKey: XISLSWZWVQRULG-VFEGFVSVSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 514.5, ALogP 4.12, HBA 6, HBD 3, PSA 127.43, QED 0.43
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1OCC(=O)O
InChIKey: XISLSWZWVQRULG-KBJFCXOTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 514.5, ALogP 4.12, HBA 6, HBD 3, PSA 127.43, QED 0.43
Compound (SMILES): COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC)cc3F)n2)C[C@@H]1C
InChIKey: IGZIVKKJEQRJRW-AAFMXAAGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 543.55, ALogP 4.39, HBA 7, HBD 3, PSA 128.46, QED 0.42
Compound (SMILES): COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1
InChIKey: WSKUJASBAJJOJQ-QSDAWVJHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 537.55, ALogP 4.5, HBA 8, HBD 2, PSA 120.84, QED 0.37
Compound (SMILES): COc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)ccc2F)c(F)c1
InChIKey: NYMXZZBYJOQYQM-FSKGLPCWSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 538.53, ALogP 3.44, HBA 9, HBD 2, PSA 124.08, QED 0.38
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@H]1n1ccnn1
InChIKey: DFRBAIKCWZMMMO-VWUJSKNHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 523.52, ALogP 3.01, HBA 9, HBD 3, PSA 140.87, QED 0.36
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1
InChIKey: OZMKGYXZDRVOCC-GBHNBHKPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 609.63, ALogP 5.46, HBA 8, HBD 2, PSA 120.84, QED 0.28
Compound (SMILES): CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)n2)c1
InChIKey: PLLDESOQBJZGSQ-LSMJMQOHSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 571.66, ALogP 3.93, HBA 9, HBD 4, PSA 166.73, QED 0.26
Compound (SMILES): CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)n2)c1
InChIKey: NJSRSTOIFDINEP-UWMNEONRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 572.65, ALogP 2.87, HBA 10, HBD 4, PSA 169.97, QED 0.26
Compound (SMILES): COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2nc(-c3cc(C(=O)NC(C)C)ccc3F)ccc2N)C[C@@H]1C
InChIKey: FGLBTUNMAVXKMV-LMNXFLSBSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 578.65, ALogP 2.76, HBA 9, HBD 5, PSA 177.59, QED 0.28
Compound (SMILES): COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H]1C
InChIKey: YNWQVSDBNPDGBY-ORPQDFNRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 616.62, ALogP 4.3, HBA 8, HBD 3, PSA 131.7, QED 0.35
Compound (SMILES): COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3cc(C(=O)NC(C)C)ccc3F)ccc2N)C[C@@H]1C
InChIKey: ZQZDVWIVDMKSEG-RXXMQNNBSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 18.29 nM (pChEMBL 7.739999771118164)
Descriptors: MW 577.66, ALogP 3.82, HBA 8, HBD 5, PSA 174.35, QED 0.28
Compound (SMILES): COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H]1C
InChIKey: WVGRLEUUFBQQLW-SQMLSJJLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 24.74 nM (pChEMBL 7.610000133514404)
Descriptors: MW 615.63, ALogP 5.35, HBA 7, HBD 3, PSA 128.46, QED 0.32
Compound (SMILES): CCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](NC(=O)OC)[C@@H](C)C3)ccc2F)c(F)c1
InChIKey: CNQCLTYXKCWIMW-LSNNDDBDSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 19.67 nM (pChEMBL 7.710000038146973)
Descriptors: MW 571.6, ALogP 4.92, HBA 7, HBD 3, PSA 128.46, QED 0.35
Compound (SMILES): CCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@@H](N)[C@@H](NC(=O)OC)[C@@H](C)C3)ccc2F)c(F)c1
InChIKey: KYXJMCQQNZDWIT-HPIXUHPUSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: AlphaScreen Assay: Pim 1, Pim 2 & Pim 3 AlphaScreen assays using high ATP (11-125.times. ATP Km) were used to determine the biochemical activity of the inhibitors. The activity of Pim 1, Pim 2, & Pim 3 is measured using a homogeneous bead based system quantifying the amount of phosphorylated peptide substrate resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed to a white 384-well plate at 0.25 .mu.l per well. To start the reaction, 5 .mu.l of 100 nM Bad peptide (Biotin-AGAGRSRHSSYPAGT-OH (SEQ ID NO:1)) and ATP (concentrations described below) in assay buffer (50 mM Hepes, pH=7.5, 5 mM MgCl.sub.2, 0.05% BSA, 0.01% Tween-20, 1 mM DTT) is added to each well. This is followed by the addition of 5 .mu.l/well of Pim 1, Pim 2 or Pim 3 kinase in assay buffer (concentrations described below). Final assay concentrations (described below) are in 2.5% DMSO. The reactions are performed for .about.2 hours.
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 572.59, ALogP 3.86, HBA 8, HBD 3, PSA 131.7, QED 0.37
Compound (SMILES): Cc1cccc(C)c1Cn1cc(C)c2ccc(C(=O)O)cc21
InChIKey: FBLDZCRGMITXAP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 293.37, ALogP 4.31, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1cccc(C)c1Cn1cc(C)c2ccc(CC(=O)O)cc21
InChIKey: PPYQJSQNYMYOQT-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 307.39, ALogP 4.24, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1cccc(C)c1Cn1nc(C)c2ccc(CC(=O)O)cc21
InChIKey: VPCKVRLDBHIBOT-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 308.38, ALogP 3.64, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1cccc(C)c1Cn1cc(Cl)c2ccc(CC(=O)O)cc21
InChIKey: QWDNUOGNNWLMEO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.81, ALogP 4.59, HBA 2, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): Cc1cccc(C)c1CN1CCc2ccc(CC(=O)O)cc21
InChIKey: LWMWFNZVGKSTIH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 295.38, ALogP 3.49, HBA 2, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): Cc1cccc(C)c1CN1CC(C)c2ccc(CC(=O)O)cc21
InChIKey: FMFITAVKICHXJY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 309.41, ALogP 4.05, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1cccc(C)c1CN1CC(C)(C)c2ccc(CC(=O)O)cc21
InChIKey: ZAGLHAIDTVHBTF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 323.44, ALogP 4.23, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): Cc1cn(Cc2c(Cl)cccc2Cl)c2cc(CC(=O)O)ccc12
InChIKey: RNKRTUZHQIFNHZ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.23, ALogP 4.93, HBA 2, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): Cc1cn(Cc2cccc(Cl)c2Cl)c2cc(CC(=O)O)ccc12
InChIKey: UBMICDDRDLGWNG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 348.23, ALogP 4.93, HBA 2, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): Cc1ccc(C)c(Cn2cc(C)c3ccc(CC(=O)O)cc32)c1
InChIKey: YIOKCCRJPOBZCF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition Assay: It was introduced human URAT1 full-length cDNA into an expression vector pcDNA5 / FRT / V5-His TOPO (registered trademark) (Invitrogen). The resulting expression plasmids, the liposome method using Lipofectamine LTX (Invitrogen), Chinese hamster ovary cells (hereinafter, referred to as CHO cells) was introduced into, by culturing in a selective medium containing hygromycin and human URAT1 stable The expression cell line we were prepared.Human URAT1 expression CHO cells, 10% fetal calf serum, D-MEM / F-12 containing the hygromycin (1: 1) using a mixed medium, 37 C, were cultured in the presence of 5% CO2. Cells were seeded in 96-well plates (Corning Incorporated) in 0.8x10E+5 cells / well, were subjected to the following uric acid transport inhibition test after 24 hours.After removal of the medium by aspiration, sodium gluconate of cells 125mM, potassium gluconate of 4.8mM, potassium dihydrogen phosphate of 1.2mM, magnesium sulfate of 1.2mM, calcium gluconate of 1.3mM, 5. washed once.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 307.39, ALogP 4.24, HBA 2, HBD 1, PSA 42.23, QED 0.78