lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1nc(C(=O)NCC(=O)O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12
InChIKey: KJGUAAQVEYKPAA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.44, ALogP 2.5, HBA 7, HBD 3, PSA 145.31, QED 0.41
Compound (SMILES): N#Cc1nc(C(=O)NCCC(=O)O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12
InChIKey: GXHNNFCAHHKFKS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 468.47, ALogP 2.89, HBA 7, HBD 3, PSA 145.31, QED 0.38
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O
InChIKey: PYBKVMOZBRDYFG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 506.52, ALogP 3.69, HBA 7, HBD 3, PSA 134.41, QED 0.31
Compound (SMILES): N#Cc1nc(C(=O)NCC(=O)O)c(O)c2cc(Cc3ccccc3)c(=O)n(Cc3ccccc3)c12
InChIKey: OKKSMLGEOICXNY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 468.47, ALogP 2.43, HBA 7, HBD 3, PSA 145.31, QED 0.38
Compound (SMILES): N#Cc1nc(C(=O)NCCC(=O)O)c(O)c2cc(Cc3ccccc3)c(=O)n(Cc3ccccc3)c12
InChIKey: NXZGIUIIDCYKPF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.5, ALogP 2.82, HBA 7, HBD 3, PSA 145.31, QED 0.35
Compound (SMILES): Cc1nc(C(=O)NCC(=O)O)c(O)c2cc(Cc3ccccc3)c(=O)n(Cc3ccccc3)c12
InChIKey: BSHHNINOXRARHQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 457.49, ALogP 2.86, HBA 6, HBD 3, PSA 121.52, QED 0.39
Compound (SMILES): Cc1nc(C(=O)NCCC(=O)O)c(O)c2cc(Cc3ccccc3)c(=O)n(Cc3ccccc3)c12
InChIKey: FLKXLTGHPKNIQO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 471.51, ALogP 3.25, HBA 6, HBD 3, PSA 121.52, QED 0.36
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cccnc2)c2c(cc(Cc3ccccc3)c(=O)n2Cc2ccccc2)c1O
InChIKey: MYVALFFRIVUJPZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 520.55, ALogP 3.62, HBA 7, HBD 3, PSA 134.41, QED 0.28
Compound (SMILES): O=C(O)CCNC(=O)c1nc(-c2cccnc2)c2c(cc(Cc3ccccc3)c(=O)n2Cc2ccccc2)c1O
InChIKey: DKTMWXXXKCITJR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 534.57, ALogP 4.01, HBA 7, HBD 3, PSA 134.41, QED 0.26
Compound (SMILES): N#Cc1nc(C(=O)NCCCC(=O)O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12
InChIKey: VVEDAWOLFKJZOG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 482.5, ALogP 3.28, HBA 7, HBD 3, PSA 145.31, QED 0.33
Compound (SMILES): O=C(O)CNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: QSYGSJSVBVAIHJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.33, ALogP 0.96, HBA 6, HBD 3, PSA 121.52, QED 0.63
Compound (SMILES): O=C(O)CCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: CDNFQPGVAUBRHC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 367.36, ALogP 1.35, HBA 6, HBD 3, PSA 121.52, QED 0.6
Compound (SMILES): CC(C)(CNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O)C(=O)O
InChIKey: PERZUOUFFSUGCJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.42, ALogP 1.99, HBA 6, HBD 3, PSA 121.52, QED 0.59
Compound (SMILES): O=C(O)CCCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: AXVBRZFTRQQVBY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.39, ALogP 1.74, HBA 6, HBD 3, PSA 121.52, QED 0.54
Compound (SMILES): O=C(O)CCCCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: XOXNTBYBLRPNQX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 395.42, ALogP 2.14, HBA 6, HBD 3, PSA 121.52, QED 0.5
Compound (SMILES): O=C(NCc1ccncc1)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: WWWBQGLBDJNBCU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.41, ALogP 2.48, HBA 6, HBD 2, PSA 97.11, QED 0.55
Compound (SMILES): CNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: RQQXHESJUDUNSK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.33, ALogP 1.51, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): O=C(O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: JBECXGNHOODXKO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 296.28, ALogP 1.85, HBA 5, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): CN(C)C(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: NYFDNXJOFHIKQH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.35, ALogP 1.85, HBA 5, HBD 1, PSA 75.43, QED 0.8
Compound (SMILES): NC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: QFEZKGPDQOUKGP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 295.3, ALogP 1.25, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): CCCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: KKWMUPZMTIBFDU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 337.38, ALogP 2.29, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): O=C(NC1CC1)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: QTCGYXMSVKHQIV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 335.36, ALogP 2.04, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): N#Cc1nc(C(=O)NCc2ccncc2)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12
InChIKey: YDOLAROHRFXGGX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 487.52, ALogP 4.01, HBA 7, HBD 2, PSA 120.9, QED 0.37
Compound (SMILES): Cc1nc(C(=O)NCC(=O)O)c(O)c2ccn(Cc3ccccc3)c(=O)c12
InChIKey: PVZHULQMDPCYHC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.36, ALogP 1.27, HBA 6, HBD 3, PSA 121.52, QED 0.62
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cncc(F)c2)c2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: QGFJOZMOAVYMRD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.41, ALogP 2.17, HBA 7, HBD 3, PSA 134.41, QED 0.41
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2ccccc2)c2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: ZNTKWONFVUVAKP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.43, ALogP 2.63, HBA 6, HBD 3, PSA 121.52, QED 0.43
Compound (SMILES): N#Cc1nc(C(=O)NCC(=O)O)c(O)c2ccn(Cc3ccccc3)c(=O)c12
InChIKey: MMEZWWRJAIFYFN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.34, ALogP 0.84, HBA 7, HBD 3, PSA 145.31, QED 0.6
Compound (SMILES): N#Cc1nc(C(=O)NCCC(=O)O)c(O)c2ccn(Cc3ccccc3)c(=O)c12
InChIKey: ACRSVWKKLUJXBH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 392.37, ALogP 1.23, HBA 7, HBD 3, PSA 145.31, QED 0.57
Compound (SMILES): O=C(O)CNC(=O)c1ncc2ccn(Cc3ccccc3)c(=O)c2c1O
InChIKey: VIZWRTGBYPBFPE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.33, ALogP 0.96, HBA 6, HBD 3, PSA 121.52, QED 0.63
Compound (SMILES): N#Cc1nc(C(=O)NCC(=O)O)c(O)c2c(=O)n(Cc3ccccc3)ccc12
InChIKey: YTDXRQDEIHFFLU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 378.34, ALogP 0.84, HBA 7, HBD 3, PSA 145.31, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1nc(C#N)c2c(=O)n(Cc3ccccc3)ccc2c1O)C(=O)O
InChIKey: PFHRLQPSTQGTIF-NSHDSACASA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 392.37, ALogP 1.22, HBA 7, HBD 3, PSA 145.31, QED 0.59
Compound (SMILES): N#Cc1nc(C(=O)NCCOCC(=O)O)c(O)c2ccn(Cc3ccccc3)c(=O)c12
InChIKey: CXEJCIOAQCVJRJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 422.4, ALogP 0.85, HBA 8, HBD 3, PSA 154.54, QED 0.45
Compound (SMILES): CNC(=O)c1ncc2c(=O)n(Cc3ccc(OC)cc3OC)ccc2c1O
InChIKey: BUFZPHBSCUURDG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.38, ALogP 1.53, HBA 7, HBD 2, PSA 102.68, QED 0.71
Compound (SMILES): COc1ccc(Cn2ccc3c(O)c(C(=O)NCC(=O)O)ncc3c2=O)c(OC)c1
InChIKey: ZIGCIJSLUAPHJK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: HIF-PH Assay: Ketoglutaric acid α-[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFα as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM α-ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid α-[1-14C]-sodium salt, 40 uM FeSO4, 1 mM ascorbate, 1541.8 units/mL Catalase, with or without 50 uM peptide substrate and various concentrations of compound of the disclosure. Reactions are initiated by addition of HIF-PH enzyme.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.39, ALogP 0.98, HBA 8, HBD 3, PSA 139.98, QED 0.52
Compound (SMILES): COc1ccc(Cn2ccc3c(O)c(C(=O)NCCC(=O)O)ncc3c2=O)c(OC)c1
InChIKey: ZBIBKFMUVLYDGP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.41, ALogP 1.37, HBA 8, HBD 3, PSA 139.98, QED 0.49
Compound (SMILES): CNC(=O)c1ncc2c(c1O)CCN(Cc1ccc(OC)cc1OC)C2=O
InChIKey: MVSNHACJUNSNLV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.39, ALogP 1.36, HBA 6, HBD 2, PSA 100.99, QED 0.82
Compound (SMILES): COc1ccc(CN2CCc3c(cnc(C(=O)NCC(=O)O)c3O)C2=O)c(OC)c1
InChIKey: JJMBSSMMYHDZTP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Assay: Ketoglutaric acid alpha -[1-14C]-sodium salt, alpha-ketoglutaric acid sodium salt, and HPLC purified peptide may be obtained from commercial sources, e.g., Perkin-Elmer (Wellesley Mass.), Sigma-Aldrich, and SynPep Corp. (Dublin Calif.), respectively. Peptides for use in the assay may be fragments of HIFalpha as described above or as disclosed in International Publication WO 2005/118836, incorporated by reference herein. For example, a HIF peptide for use in the HIF-PH assay is [methoxycoumarin]-DLDLEALAPYIPADDDFQL-amide. HIF-PH, e.g., HIF-PH2 (EGLN1), can be expressed in, e.g., insect Hi5 cells, and partially purified, e.g., through a SP ion exchange chromatography column. Enzyme activity is determined by capturing 14CO2 using an assay described by Kivirikko and Myllyla (1982, Methods Enzymol. 82:245-304). Assay reactions contain 50 mM HEPES (pH 7.4), 100 uM alpha -ketoglutaric acid sodium salt, 0.30 uCi/mL ketoglutaric acid alpha -[1-14C]-sodium sodium salt.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 415.4, ALogP 0.82, HBA 7, HBD 3, PSA 138.29, QED 0.6