lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC[C@H]1CC[C@H](Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1
InChIKey: OSSDRVBCBPZWIN-PPUGGXLSSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 467.97, ALogP 5.92, HBA 5, HBD 3, PSA 88.24, QED 0.39
Compound (SMILES): COc1cc(-c2ccc3ncc(C(=O)C(C)C)c(N[C@H]4CC[C@H](N)CC4)c3c2)cc(Cl)c1O
InChIKey: SZWHUQYFOGMNID-IYARVYRRSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468, ALogP 5.79, HBA 6, HBD 3, PSA 97.47, QED 0.4
Compound (SMILES): COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCNCC5)nc4)c3c2)cc(Cl)c1O
InChIKey: UGQSPIQXOULGOY-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 531.02, ALogP 4.81, HBA 9, HBD 3, PSA 112.5, QED 0.29
Compound (SMILES): NCc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1
InChIKey: FDTYYKPNRKBKJT-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.92, ALogP 6.19, HBA 5, HBD 3, PSA 88.24, QED 0.3
Compound (SMILES): COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN)cc4)c3c2)cc(Cl)c1O
InChIKey: MKZYIAWFMBVRSO-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 473.96, ALogP 6.06, HBA 6, HBD 3, PSA 97.47, QED 0.28
Compound (SMILES): NCc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cc1
InChIKey: LWPQIWXCAXWFRL-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 478.38, ALogP 6.71, HBA 5, HBD 3, PSA 88.24, QED 0.27
Compound (SMILES): N#Cc1ncc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN)cc4)c3c2)cn1
InChIKey: RMCHHPIAFGFHGR-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 420.48, ALogP 4.36, HBA 7, HBD 2, PSA 117.58, QED 0.45
Compound (SMILES): CN[C@H]1CC[C@H](Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)CC1
InChIKey: ZSWKFXBPOPXEHB-IYARVYRRSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 484.43, ALogP 6.45, HBA 5, HBD 3, PSA 74.25, QED 0.35
Compound (SMILES): O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cnn(C2CCNCC2)c1)C1CC1
InChIKey: QMCHGINPCOHGAR-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.44, ALogP 6.37, HBA 7, HBD 3, PSA 92.07, QED 0.26
Compound (SMILES): COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnn(C5CCNCC5)c4)c3c2)cc(Cl)c1O
InChIKey: VDRVFDWZDSNFIX-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 518.02, ALogP 5.73, HBA 8, HBD 3, PSA 101.3, QED 0.27
Compound (SMILES): COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N[C@H]4CC[C@@H](CN(C)C)CC4)c3c2)cc(Cl)c1O
InChIKey: PYEKSCSBXYVZAI-UEDWGHLCSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.06, ALogP 6.39, HBA 6, HBD 2, PSA 74.69, QED 0.34
Compound (SMILES): CN(C)C[C@H]1CC[C@@H](Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1
InChIKey: VAFCUUVODXGJMM-MOBUCQHHSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 496.03, ALogP 6.52, HBA 5, HBD 2, PSA 65.46, QED 0.36
Compound (SMILES): NC[C@H]1CC[C@@H](Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1
InChIKey: OSSDRVBCBPZWIN-UJKQEGAGSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 467.97, ALogP 5.92, HBA 5, HBD 3, PSA 88.24, QED 0.39
Compound (SMILES): COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(C4=CCNCC4)c3c2)cc(Cl)c1O
InChIKey: KZVQFKPTBZQARB-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 434.92, ALogP 5.24, HBA 5, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): CN[C@H]1CC[C@H](Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(OC)c4)cc23)CC1
InChIKey: DVXZQKOCJUVOQE-WGSAOQKQSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 480.01, ALogP 5.8, HBA 6, HBD 3, PSA 83.48, QED 0.37
Compound (SMILES): COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N[C@H]4CC[C@@H](CN(C)CC#N)CC4)c3c2)cc(Cl)c1O
InChIKey: MZCOGFKCFVQDRI-CXGRPWHSSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 533.07, ALogP 6.29, HBA 7, HBD 2, PSA 98.48, QED 0.25
Compound (SMILES): O=C(c1cnc2ccc(-c3ccc(O)c(Cl)c3)cc2c1Nc1cnn(C2CCNCC2)c1)C1CC1
InChIKey: LJKJACBGVUDPRH-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.99, ALogP 5.72, HBA 7, HBD 3, PSA 92.07, QED 0.3
Compound (SMILES): O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnn(C2CCNCC2)c1)C1CC1
InChIKey: MVHATJAXGNXNRE-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Kinase Assay: MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.98, ALogP 5.86, HBA 7, HBD 3, PSA 92.07, QED 0.28
Compound (SMILES): Cn1cnc2cc(C(=O)N3CCCC4c5ccccc5C[C@@H]43)ccc21
InChIKey: LSLNLSFJUBTUFR-OZBJMMHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1654 nM (pChEMBL 5.78000020980835)
Descriptors: MW 331.42, ALogP 3.52, HBA 3, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): Cn1nnc2cc(C(=O)N3CCCC4c5ccccc5C[C@@H]43)ccc21
InChIKey: JFUVMBRJKJGEPI-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 332.41, ALogP 2.91, HBA 4, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCC[C@@H]2c3ccc(O)cc3C[C@@H]21
InChIKey: WVNQZIXJMCHNPW-APWZRJJASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 333.39, ALogP 3.21, HBA 3, HBD 2, PSA 69.22, QED 0.72
Compound (SMILES): Cc1cc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)ccc1O
InChIKey: JLJOKSYZTJSXSE-ZVAWYAOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.39, ALogP 3.65, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cc1nc2cc(C(=O)N3CCCC4c5ccccc5C[C@@H]43)ccc2[nH]1
InChIKey: SFTDFKZWZIZWFX-OZBJMMHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 4439 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.42, ALogP 3.82, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): Nc1ccc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)cc1Cl
InChIKey: GRIMNRPFOGHCAU-PKHIMPSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 326.83, ALogP 3.87, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): O=C(c1ccc2cn[nH]c2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: IZFARUXQPFXZRK-NNBQYGFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 317.39, ALogP 3.51, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCCC4c5ccccc5C[C@@H]43)cc2[nH]1
InChIKey: CKCPVILKBNAHHT-PKHIMPSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 332.41, ALogP 3.09, HBA 3, HBD 2, PSA 75.01, QED 0.72
Compound (SMILES): O=C(c1ccc2ncsc2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: WRUZYLJYDDVULR-DAFXYXGESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 334.44, ALogP 4.24, HBA 3, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)c(O)c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: ALHIQLXEDHIVKE-LWKPJOBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1758 nM (pChEMBL 5.75)
Descriptors: MW 327.81, ALogP 3.99, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(c1cnc2nc[nH]c2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: BGOCOIIJHLDYJU-LWKPJOBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 318.38, ALogP 2.9, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: FFBROTYBGVZTID-PKHIMPSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1917 nM (pChEMBL 5.71999979019165)
Descriptors: MW 333.39, ALogP 2.8, HBA 2, HBD 2, PSA 68.96, QED 0.72
Compound (SMILES): Cn1cnc2ccc(C(=O)N3CCCC4c5ccccc5C[C@@H]43)cc21
InChIKey: AUENKTDUJWRDRL-NNBQYGFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 331.42, ALogP 3.52, HBA 3, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): Nc1cc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)ccc1F
InChIKey: UGNYNFVKUHGDMO-PKHIMPSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 310.37, ALogP 3.35, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): O=C(c1ccn2ccnc2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: DGWCPDMVXBWGCL-ZVAWYAOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 6428 nM (pChEMBL 5.190000057220459)
Descriptors: MW 317.39, ALogP 3.28, HBA 3, HBD 0, PSA 37.61, QED 0.69
Compound (SMILES): O=C(c1ccc2[nH]ncc2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: KBVDTFLFCMTMSS-NNBQYGFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 317.39, ALogP 3.51, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): Nc1ccc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)cc1
InChIKey: CNIIWIKKNSVONU-ZVAWYAOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 292.38, ALogP 3.21, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: MTZXGOPXCLGDLM-ZVAWYAOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 293.37, ALogP 3.34, HBA 2, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: PZGYFIIATQBZMY-IJHRGXPZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 316.4, ALogP 4.11, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): O=C(c1c[nH]c2ccccc12)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: IHPBQKDAQIYEII-OZBJMMHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 316.4, ALogP 4.11, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: NWMUBQREWQXIEK-JRZJBTRGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 362.26, ALogP 4.64, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): O=C(c1ccc2nn[nH]c2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: SEWVRCMUYTXERD-PKHIMPSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 318.38, ALogP 2.9, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cn1cc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)c2ccccc21
InChIKey: FJPXQVUVWACEMJ-LFABVHOISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.43, ALogP 4.12, HBA 2, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)cc1O
InChIKey: FSQPRBQSYLFGPG-DJNXLDHESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 323.39, ALogP 3.35, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): O=C(c1ccc(O)c(Cl)c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: LAHOJHCRYFZIIK-LWKPJOBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 327.81, ALogP 3.99, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): Nc1cc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)ccc1Cl
InChIKey: MQSHZJOEGPXUAT-PKHIMPSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 3.87, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)cc1N
InChIKey: MFMREOHASZVFHR-NNBQYGFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.41, ALogP 3.52, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): COc1cc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)ccc1N
InChIKey: CTGRNMOCUFYARD-DAFXYXGESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.41, ALogP 3.22, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): Nc1ccc(C(=O)N2CCCC3c4ccccc4C[C@@H]32)cc1F
InChIKey: MBBSEXKYQZBCGM-PKHIMPSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 310.37, ALogP 3.35, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): C[C@H]1CCN(C(=O)c2ccc3nc[nH]c3c2)[C@H]2Cc3ccccc3[C@@H]12
InChIKey: BRUKCJCBSLIOTE-QTJFZDIUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 331.42, ALogP 3.75, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): O=C(c1ccc2[nH]c(=O)cnc2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: QMZSALACIBOFIO-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 345.4, ALogP 2.87, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): N#Cc1ccc2c(c1)C[C@H]1[C@@H]2CCCN1C(=O)c1ccc2[nH]cnc2c1
InChIKey: AQRSRWQZGJYGAF-XLIONFOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 342.4, ALogP 3.38, HBA 3, HBD 1, PSA 72.78, QED 0.74
Compound (SMILES): COc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2
InChIKey: YUHSYHKOSQORFW-UZLBHIALSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.42, ALogP 3.52, HBA 3, HBD 1, PSA 58.22, QED 0.77
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCC[C@@H]2c3cc(O)ccc3C[C@@H]21
InChIKey: XVBOWZFVNFIHFH-BEFAXECRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 333.39, ALogP 3.21, HBA 3, HBD 2, PSA 69.22, QED 0.72
Compound (SMILES): Nc1ccc2c(c1)C[C@H]1[C@@H]2CCCN1C(=O)c1ccc2[nH]cnc2c1
InChIKey: CQZSWQOADPAJOE-APWZRJJASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 332.41, ALogP 3.09, HBA 3, HBD 2, PSA 75.01, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N2CCC[C@@H]3c4cc(C#N)ccc4C[C@@H]32)cc2[nH]cnc12
InChIKey: FSBVGIMNIKOAOD-XLIONFOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 356.43, ALogP 3.69, HBA 3, HBD 1, PSA 72.78, QED 0.72
Compound (SMILES): Cc1cc2[nH]cnc2cc1C(=O)N1CCC[C@@H]2c3cc(C#N)ccc3C[C@@H]21
InChIKey: BHZWMARTZWSRNI-IERDGZPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 356.43, ALogP 3.69, HBA 3, HBD 1, PSA 72.78, QED 0.72
Compound (SMILES): COC(=O)c1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1C2
InChIKey: LISKEUTZSMPTKL-UZLBHIALSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 375.43, ALogP 3.29, HBA 4, HBD 1, PSA 75.29, QED 0.7
Compound (SMILES): C#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@H]1C2
InChIKey: SBNIFNIWELRBRA-UTKZUKDTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 341.41, ALogP 3.49, HBA 2, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCC[C@@H]2c3cc(CO)ccc3C[C@@H]21
InChIKey: UZOYDZZFONWMCW-UZLBHIALSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 347.42, ALogP 3, HBA 3, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): CC(C)(O)c1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2
InChIKey: BZVVKOWQPPOSQT-UTKZUKDTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 375.47, ALogP 3.73, HBA 3, HBD 2, PSA 69.22, QED 0.72