lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc2c(n1)CN(S(=O)(=O)N[C@H]1C[C@@H](N(C)c3ncnc4[nH]ccc34)C1)C2
InChIKey: RFQQAJYUGIHBGJ-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.48, ALogP 0.51, HBA 7, HBD 2, PSA 112.04, QED 0.64
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2C[C@H]3C[C@@H](C2)O3)C1
InChIKey: GGQSYXVCIYAHBR-MPZDIEGVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 378.46, ALogP 0.23, HBA 6, HBD 2, PSA 103.45, QED 0.77
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CC(C#N)C2)C1
InChIKey: ZEZRBOMDOZQURJ-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.43, ALogP 0.21, HBA 6, HBD 2, PSA 118.01, QED 0.79
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CCC(c3cc[nH]n3)CC2)C1
InChIKey: QHCZHRORCZCLJR-GASCZTMLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 430.54, ALogP 1.36, HBA 6, HBD 3, PSA 122.9, QED 0.54
Compound (SMILES): CN(CCC#N)S(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: DEHYPSUOIGFPDG-TXEJJXNPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAMKKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4.
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.45, ALogP 0.6, HBA 6, HBD 2, PSA 118.01, QED 0.74
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: SLCOARRYANGTBO-RTWAWAEBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.48, ALogP 3.59, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: MAPOFMBZRAZGEB-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.57, ALogP 1.98, HBA 5, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2CC2c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)CC1
InChIKey: QNOUGTCNBFZHFV-LBAQZLPGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 418.37, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIKey: LIVHZCAESPPPMN-CTNGQTDRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.46, ALogP 2.85, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc([C@H]3C[C@@H]3NCC(=O)N3CCN(C)CC3)cc2)cn1
InChIKey: MQPOJGXKAOQWIT-UXHICEINSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.49, ALogP 1.98, HBA 5, HBD 1, PSA 57.7, QED 0.83
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccccc3F)cc2)CC1
InChIKey: LZFRWXLRNSUUGF-CTNGQTDRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 31900 nM (pChEMBL 4.5)
Descriptors: MW 367.47, ALogP 2.71, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: HRDONUBSJOJZSI-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 447.5, ALogP 3.5, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccccc3C(F)(F)F)cc2)CC1
InChIKey: DULMWURFXBPWNL-CTNGQTDRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.48, ALogP 3.59, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(F)c3)cc2)CC1
InChIKey: DEAWUVPRUJOMBJ-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 367.47, ALogP 2.71, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): COc1cc(F)ccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1
InChIKey: JKNORQWARHRIRT-RTWAWAEBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 397.49, ALogP 2.72, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccncc3)cc2)CC1
InChIKey: KKTDRZDFIWYWRY-UXHICEINSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.47, ALogP 1.97, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIKey: QRTVAIJFABJRNA-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 383.92, ALogP 3.23, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIKey: JZZKJUFLOBJFFA-RTWAWAEBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 383.92, ALogP 3.23, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1ncccc1-c1ccc([C@H]2C[C@@H]2NCC(=O)N2CCN(C)CC2)cc1
InChIKey: BXIUSYQHRZITQY-UXHICEINSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.49, ALogP 1.98, HBA 5, HBD 1, PSA 57.7, QED 0.83
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(CCc3ccccc3)cc2)CC1
InChIKey: GPYRDBISUFJKAR-PKTZIBPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 377.53, ALogP 2.69, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(C3CC3)cc2)CC1
InChIKey: KEJFJWNFPOBVPT-MSOLQXFVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.45, ALogP 1.78, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIKey: UNDUVMXMUZCTKX-KBPBESRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 117.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 418.48, ALogP 3.42, HBA 5, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: OJYSFPGDNXYECI-QZTJIDSGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.43, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: WOPQJHDAGPOSAD-ZIAGYGMSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.45, ALogP 4.43, HBA 4, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: QXIDDGCVCWJZHP-HUUCEWRRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 424.39, ALogP 4.02, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1NC1CCCC1
InChIKey: UCVRGRGAOAEHFU-HUUCEWRRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 158.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.51, ALogP 3.86, HBA 5, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1NC1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: SFCADRZKHYKTKL-RTBURBONSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 298.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.45, ALogP 4, HBA 3, HBD 2, PSA 50.36, QED 0.79
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1NC1CCCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: FOKCTZHJZFZIBY-WOJBJXKFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 339.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 410.48, ALogP 4.39, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1N1CCCC1)c1c(C2CC2)cc(C(F)(F)F)cc1C(F)(F)F
InChIKey: JXHKGXLQMUCFQA-IAGOWNOFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.42, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Cc1cc(C(F)(F)F)cc(C)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: MADMGRSONIGUEX-HZPDHXFCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.42, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COc1cc(C(F)(F)F)cc(C)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: PLTVTYLSBCWJSJ-HUUCEWRRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.41, ALogP 3.01, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CCc1cc(C(F)(F)F)cc(OC)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: SXWTXKRAVWVHMI-HZPDHXFCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 400.44, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): COc1cc(C(F)(F)F)cc(C2CC2)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIKey: VKFGWFYVUMXYFB-IAGOWNOFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 412.45, ALogP 3.57, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1CCOC[C@@H]1N1CCCC1
InChIKey: HAOHMYBRRFLBPC-KGLIPLIRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 118.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 418.48, ALogP 3.42, HBA 5, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1N1CCC2CC21
InChIKey: DTMDMRJPXFKKGH-INTODGSJSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.49, ALogP 3.42, HBA 5, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): O=C(N[C@@H]1COCC[C@H]1N1CCC(O)C1)c1ccc(C(F)(F)F)cc1C1CC1
InChIKey: AGERLEDRUBMMHB-KNHHTTPFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Bos taurus
UniProt: Q28039
Assay: Uptake Inhibition Assay: Glycine uptake inhibition assay.
Measurement: IC50 = 281.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.43, ALogP 2.54, HBA 4, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): CC(C)c1c(C(=O)NCc2cncc(F)c2)c2ccc(NC3CCCC3)cc2n1Cc1ccccc1
InChIKey: BABYATKPAIFDGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.62, ALogP 6.63, HBA 4, HBD 2, PSA 58.95, QED 0.3
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: XDGQBIKSWXRZBO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 477.56, ALogP 6.2, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)CC1(C2)N=C(c2ccccc2)NC1=O
InChIKey: JBMWLVNTMXBRFG-GFDSEFBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 583.64, ALogP 3.8, HBA 5, HBD 3, PSA 102.9, QED 0.43
Compound (SMILES): CS(=O)(=O)CCCOc1cccn2c(-c3ccnc(N[C@H]4CC[C@H](C(=O)N5CCC(O)CC5)CC4)n3)cnc12
InChIKey: LZXLRJRSBFKIPI-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 556.69, ALogP 2.56, HBA 10, HBD 2, PSA 139.02, QED 0.38
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1)N1CCC(O)CC1
InChIKey: PDKJQLGOZQXLMW-YHBQERECSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 526.64, ALogP 4.32, HBA 8, HBD 2, PSA 104.88, QED 0.37
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1
InChIKey: XYMGBQVLIQVGBW-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.61, ALogP 3.64, HBA 8, HBD 2, PSA 110.51, QED 0.39
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1
InChIKey: CDCZUMXTSTZOHL-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 104.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 471.56, ALogP 4.9, HBA 8, HBD 1, PSA 90.64, QED 0.37
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1
InChIKey: HSKWNXWRIGSISU-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.5, ALogP 4.09, HBA 7, HBD 2, PSA 84.57, QED 0.49
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-c3cnc4ccccn34)n2)CC1
InChIKey: NXXOMTBHZVIUJY-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.48, ALogP 2.06, HBA 7, HBD 2, PSA 101.28, QED 0.7
Compound (SMILES): O=C(Nc1cccc(Oc2cncnc2)n1)c1cccc(Cl)c1
InChIKey: KFFMCQNGTCTUIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3ccc(C(F)(F)F)nc3)n2)c1
InChIKey: MMCIQRLEKIZUGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.31, ALogP 3.81, HBA 6, HBD 1, PSA 100.79, QED 0.73
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cccc(Cl)c1
InChIKey: CHQAVODTDIEWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)c2)c1
InChIKey: LILDOVBMXQSOBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 317.31, ALogP 2.79, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cccc(Br)c1
InChIKey: HEPYTKLXVCHJCX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.19, ALogP 3.68, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): COc1ccnc(C(=O)Nc2cncc(Oc3cncnc3)c2)c1
InChIKey: AZUIZRZHYQEQLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.31, ALogP 2.32, HBA 7, HBD 1, PSA 99.12, QED 0.77
Compound (SMILES): O=C(Nc1cc(Oc2cncnc2)ccn1)c1cccc(Cl)c1
InChIKey: GMKMPZQKCHGRMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): CN(c1cncnc1)c1cc(Cl)nc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: HAJLDSVGYSQWEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.23, ALogP 4.2, HBA 5, HBD 1, PSA 71.01, QED 0.69
Compound (SMILES): CN(c1cncnc1)c1cncc(NC(=O)c2cccc(C#N)c2)c1
InChIKey: BYLFSBOAFAIVKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 330.35, ALogP 2.76, HBA 6, HBD 1, PSA 94.8, QED 0.79
Compound (SMILES): CN(c1cncnc1)c1cncc(NC(=O)c2cccc(Br)c2)c1
InChIKey: NSIYEZSPQZZOFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 384.24, ALogP 3.65, HBA 5, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): CN(c1cncnc1)c1cc(NC(=O)c2cccc(Cl)c2)ccn1
InChIKey: KBOQWPBKUOBTRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 339.79, ALogP 3.55, HBA 5, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(COc3ccc(F)nc3)C2)c1
InChIKey: RBRJTDKOGIFTFG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 395.44, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): Cc1ccc(-c2cnccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: FXCKYYUAELZRMB-QZTJIDSGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 420.49, ALogP 4.31, HBA 5, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): Cc1cccc(OC[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)n1
InChIKey: RAGJBUUPALHONH-QZTJIDSGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 391.48, ALogP 3.29, HBA 6, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-n1nccn1
InChIKey: GQCGSCPIPUSUBF-HUUCEWRRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.45, ALogP 2.82, HBA 7, HBD 1, PSA 110.44, QED 0.63
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-n1nccn1
InChIKey: SGRJQSJLOQZHRN-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 425.46, ALogP 2.61, HBA 7, HBD 1, PSA 93.37, QED 0.65
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-c1ncccn1
InChIKey: NAEPLEBEZUHESC-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 450.47, ALogP 3.7, HBA 6, HBD 1, PSA 105.51, QED 0.61
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1
InChIKey: NSZSJQFDRRSYLH-SJLPKXTDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.49, ALogP 3.49, HBA 6, HBD 1, PSA 88.44, QED 0.64
Compound (SMILES): Cc1ccc(-c2nccs2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: UHNNEXBYILYIFC-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 425.53, ALogP 4.97, HBA 5, HBD 0, PSA 55.32, QED 0.58
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: GRALYLLGLCRICT-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 395.44, ALogP 3.12, HBA 6, HBD 0, PSA 73.14, QED 0.66
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(F)ccc1-n1nccn1
InChIKey: PGLITYXHMZQGDR-HUUCEWRRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 413.43, ALogP 3.26, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccccc2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: UCTJPSCONMENMI-WOJBJXKFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 418.51, ALogP 5.52, HBA 3, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: HVWHSVKRUBHDPE-RTBURBONSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 419.5, ALogP 4.91, HBA 4, HBD 0, PSA 55.32, QED 0.59
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(F)ccc1-c1ncccn1
InChIKey: ADNQCBKNFSDDHY-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.45, ALogP 4.14, HBA 5, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): Cc1ccc(-c2cn[nH]c2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: HZMUAGSAWQJPQK-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.48, ALogP 4.24, HBA 4, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CCOc1ccccc1C(=O)N1C[C@H](COc2ccc(F)cn2)CC[C@H]1C
InChIKey: QGSQYXJYCQQUOQ-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.44, ALogP 3.94, HBA 4, HBD 0, PSA 51.66, QED 0.77
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cccc2cc[nH]c12
InChIKey: AZVRNCHGYXJASK-HUUCEWRRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.42, ALogP 4.02, HBA 3, HBD 1, PSA 58.22, QED 0.76
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-c1ncccn1
InChIKey: NHPFQONZHFJUNT-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 406.46, ALogP 4, HBA 5, HBD 0, PSA 68.21, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1c(F)cccc1-c1ncccn1
InChIKey: OYFDBWSFFPTFSO-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 424.45, ALogP 4.14, HBA 5, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1cccn1
InChIKey: JZFNVTJQHXSBPW-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 394.45, ALogP 3.73, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ncccc1-c1ccccc1
InChIKey: SRNAGDGPIQRAFX-QZTJIDSGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 405.47, ALogP 4.6, HBA 4, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(Br)nc2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: VLYUROCUAUDRFJ-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 456.34, ALogP 3.74, HBA 6, HBD 0, PSA 73.14, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccnc(Cl)c2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: GQLRTQAQSNZOGW-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.89, ALogP 3.64, HBA 6, HBD 0, PSA 73.14, QED 0.6
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(Cl)cc1
InChIKey: KIFWXWMOJVGFLN-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.63
Compound (SMILES): Cc1cc(Cl)ccc1-n1[se]c2ccccc2c1=O
InChIKey: ZWJGMJZWOBLCCN-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 322.65
Compound (SMILES): O=COc1ccccc1-n1[se]c2ccccc2c1=O
InChIKey: RDQUTXFRRFEWDK-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 318.19
Compound (SMILES): O=C(O)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: FOEPTYDLLXMPLJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.19
Compound (SMILES): O=c1[nH][se]c2ccccc12
InChIKey: UELHWVKBVJWUPY-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 198.08
Compound (SMILES): Cn1[se]c2ccccc2c1=O
InChIKey: LEUGUKBHFKXAEZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Non-covalent/mixed type inhibition of recombinant human MetAP2 using Met-AMC as substrate preincubated for 30 mins followed by substrate addition by spectrofluorimetric method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 212.11
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ncccc1[N+](=O)[O-]
InChIKey: MUNYIJDUCLDBOG-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.17
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccncc1
InChIKey: PFBOLSQBQXKEDS-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 275.17
Compound (SMILES): CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: DLPIYBKBHMZCJI-WBVHZDCISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.53, ALogP 3.6, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccc(C)nc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: PUWYYRSVRUBXLF-ZBFHGGJFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 383.5, ALogP 3.29, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: RMHPTNZDIDOFNC-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.93, ALogP 4.24, HBA 7, HBD 3, PSA 87.89, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccc(F)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: NXJKCQVESZBNDC-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.48, ALogP 3.73, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(CC3CC3)c2n1)[C@@H](C)O
InChIKey: BZUYVWAZFWOBLI-CJNGLKHVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 381.48, ALogP 2.81, HBA 8, HBD 3, PSA 100.78, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NC2CC2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: GAQZTUHMZFHHGQ-PWSUYJOCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 318.43, ALogP 2.55, HBA 7, HBD 3, PSA 87.89, QED 0.73
Compound (SMILES): CC[C@H](Nc1nc(NCC2CC2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: ZSHLDYRMMYPQTP-YPMHNXCESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.45, ALogP 2.8, HBA 7, HBD 3, PSA 87.89, QED 0.69
Compound (SMILES): CC[C@H](Nc1nc(NC2CCC2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: VRGDZVSBXVILRP-YPMHNXCESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.45, ALogP 2.94, HBA 7, HBD 3, PSA 87.89, QED 0.72
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccncc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: AHNKZHOSFCUALJ-HIFRSBDPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.47, ALogP 2.99, HBA 8, HBD 3, PSA 100.78, QED 0.56
Compound (SMILES): CC[C@H](Nc1nc(NCc2cc(C)nc(C)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: KGPDSYGBPTVYJV-WBVHZDCISA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 397.53, ALogP 3.6, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccc(C(F)(F)F)nc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: YFCGHMHGBHKLKH-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.47, ALogP 4, HBA 8, HBD 3, PSA 100.78, QED 0.49
Compound (SMILES): CC[C@H](Nc1nc(NCc2cccc(C)n2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: JYLHONINWOWQPB-ZBFHGGJFSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 383.5, ALogP 3.29, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC[C@H](Nc1nc(NCc2ncccc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: QGYOSHFQLATNCO-CABCVRRESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 383.5, ALogP 3.29, HBA 8, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): CC(C)n1cnc2c(NCc3cccnc3)nc(NC[C@@H](C)O)nc21
InChIKey: JXKQPAFSJBFUHW-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay: To evaluate the in-vitro kinase potency of the compounds, they were screened against CDK 2 and CDK9. Kinase assays were performed in 96-well plates using recombinant CDK/cyclins generated at Cyclacel. Ltd Dundee, UK.
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.42, ALogP 2.21, HBA 8, HBD 3, PSA 100.78, QED 0.61