lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)c([N+](=O)[O-])c1
InChIKey: MWZCCGIJEOWUEI-WJDWOHSUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.43, ALogP 4.47, HBA 5, HBD 1, PSA 102.03, QED 0.45
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCc2ccccc2)cc1
InChIKey: LRCWUYIAYBFELQ-VBKFSLOCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 325.39, ALogP 3.84, HBA 3, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCc2ccccc2)cc1
InChIKey: XKQMSWUFWMPQFF-LGMDPLHJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 339.42, ALogP 4.23, HBA 3, HBD 1, PSA 58.89, QED 0.63
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCCc2ccccc2)cc1
InChIKey: VXRMNKVMGUQRNU-JXAWBTAJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 353.44, ALogP 4.62, HBA 3, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): COc1cc(OCCC2CCCCC2)ccc1/C=C1\SC(O)=NC1=O
InChIKey: BQKQSCOCIRWVBP-BOPFTXTBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 3562.2 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.46, ALogP 4.57, HBA 4, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(CO)c(OCCC2CCCCC2)c1
InChIKey: XNYKDVCZVOTGEM-BOPFTXTBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 361.46, ALogP 4.06, HBA 4, HBD 2, PSA 79.12, QED 0.75
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: GXKYVWHQZWKKSM-STZFKDTASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 814.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 387.46, ALogP 5.46, HBA 3, HBD 1, PSA 58.89, QED 0.59
Compound (SMILES): O=C1N=C(O)S/C1=C\c1cc(F)c(OCCC2CCCCC2)c(Cl)c1
InChIKey: MZCUUFQUSDMWRT-GDNBJRDFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 177.2 nM (pChEMBL 6.75)
Descriptors: MW 383.87, ALogP 5.36, HBA 3, HBD 1, PSA 58.89, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\SC(O)=NC2=O)c(Cl)c1OCCC1CCCCC1
InChIKey: VVJWCWLBCHMTEG-PTNGSMBKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 109.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.91, ALogP 5.23, HBA 4, HBD 1, PSA 68.12, QED 0.67
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)cc1C(F)(F)F
InChIKey: UYEFGAPETOSXJM-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 136.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 399.43, ALogP 5.58, HBA 3, HBD 1, PSA 58.89, QED 0.66
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCCC2CCCCC2)c([N+](=O)[O-])c1
InChIKey: VFDWMNLOXCHKNP-AQTBWJFISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 404.49, ALogP 5.25, HBA 5, HBD 1, PSA 102.03, QED 0.27
Compound (SMILES): O=C1N=C(O)S/C1=C\c1cc(OCCC2CCCCC2)ccc1[N+](=O)[O-]
InChIKey: QGQQWNBYKTZEPT-WJDWOHSUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 6276.2 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.43, ALogP 4.47, HBA 5, HBD 1, PSA 102.03, QED 0.45
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCN2CCS(=O)(=O)CC2)c([N+](=O)[O-])c1
InChIKey: JIQPBRYCSIMFPO-UVTDQMKNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 2449 nM (pChEMBL 5.610000133514404)
Descriptors: MW 427.46, ALogP 1.23, HBA 8, HBD 1, PSA 139.41, QED 0.4
Compound (SMILES): CC1CCC(COc2cccc(/C=C3\SC(O)=NC3=O)c2Cl)CC1
InChIKey: XLUQPERBFVBPLU-DHDCSXOGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 365.88, ALogP 5.07, HBA 3, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): CC(C)OCCOc1cccc(/C=C2\SC(O)=NC2=O)c1Cl
InChIKey: ROLKNHVJRMIACT-WQLSENKSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 172.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 341.82, ALogP 3.67, HBA 4, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OC2CCCCC2)cc1Cl
InChIKey: CKTQOQTWWQRQIT-ZSOIEALJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 337.83, ALogP 4.58, HBA 3, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCC2CCCCC2)cc1Cl
InChIKey: KIWPVNIZSHXAHA-NVNXTCNLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 2449 nM (pChEMBL 5.610000133514404)
Descriptors: MW 351.86, ALogP 4.83, HBA 3, HBD 1, PSA 58.89, QED 0.79
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCC2CCCCC2)cc1Cl
InChIKey: YJDYFIDJWQUYJF-BOPFTXTBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.91, ALogP 5.61, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCCC2CCCCC2)cc1Cl
InChIKey: GWNOKGABZHIERA-PDGQHHTCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 1645 nM (pChEMBL 5.78000020980835)
Descriptors: MW 393.94, ALogP 6, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)cc1OCCc1cccs1
InChIKey: AIPRXBJRTMKCGX-GDNBJRDFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 1671.2 nM (pChEMBL 5.78000020980835)
Descriptors: MW 361.44, ALogP 3.7, HBA 6, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cc1ncsc1CCOc1cccc(/C=C2\SC(O)=NC2=O)c1Cl
InChIKey: CDMKWQFMSBAIPE-QPEQYQDCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 1093.6 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.88, ALogP 4.25, HBA 5, HBD 1, PSA 71.78, QED 0.78
Compound (SMILES): Cc1ncsc1CCOc1ccc(/C=C2\SC(O)=NC2=O)c(Cl)c1
InChIKey: FNQGJZGDEPXLEN-NSIKDUERSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 5164.8 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.88, ALogP 4.25, HBA 5, HBD 1, PSA 71.78, QED 0.78
Compound (SMILES): O=COC1CCC(COc2ccc(/C=C3\SC(O)=NC3=O)cc2)CC1
InChIKey: WUHFXUVOEOHBNF-SXGWCWSVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 9326.7 nM (pChEMBL 5.03000020980835)
Descriptors: MW 361.42, ALogP 3.33, HBA 5, HBD 1, PSA 85.19, QED 0.62
Compound (SMILES): O=c1[nH]c(O)c(Cc2ccc(OCCC3CCCCC3)cc2)s1
InChIKey: QXYKCORFGMTMHR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 333.45, ALogP 4.08, HBA 4, HBD 2, PSA 62.32, QED 0.84
Compound (SMILES): O=c1[nH]c(O)c(Cc2ccc(OCC3CCCCC3)cc2)s1
InChIKey: TUABCVPGCPAAEZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 4062.2 nM (pChEMBL 5.389999866485596)
Descriptors: MW 319.43, ALogP 3.69, HBA 4, HBD 2, PSA 62.32, QED 0.88
Compound (SMILES): O=c1[nH]c(O)c(Cc2ccc(OCC3CCCC3)cc2)s1
InChIKey: HXZWZIIGWUHISC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 853.9 nM (pChEMBL 6.070000171661377)
Descriptors: MW 305.4, ALogP 3.3, HBA 4, HBD 2, PSA 62.32, QED 0.89
Compound (SMILES): O=c1[nH]c(O)c(Cc2ccc(OCC3CCCCC3)c(Cl)c2)s1
InChIKey: WXRPGOFELDUAQY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 526.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 353.87, ALogP 4.35, HBA 4, HBD 2, PSA 62.32, QED 0.84
Compound (SMILES): O=c1[nH]c(O)c(Cc2ccc(OCCC3CCCC3)cc2)s1
InChIKey: PYLTYBILLAJMSW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 2209.7 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.43, ALogP 3.69, HBA 4, HBD 2, PSA 62.32, QED 0.85
Compound (SMILES): O=c1[nH]c(O)c(Cc2ccc(OCCN3CCS(=O)(=O)CC3)cc2)s1
InChIKey: NYFHSGIKXJWKQX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 5213.6 nM (pChEMBL 5.28000020980835)
Descriptors: MW 384.48, ALogP 0.84, HBA 7, HBD 2, PSA 99.7, QED 0.77
Compound (SMILES): O=c1[nH]c(O)c(Cc2ccc(OCCC3CCCCC3)c(Cl)c2)s1
InChIKey: AAWBBPZCPBZHFH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 172.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 367.9, ALogP 4.74, HBA 4, HBD 2, PSA 62.32, QED 0.77
Compound (SMILES): Cc1cc(Cc2sc(=O)[nH]c2O)ccc1OCCC1CCCCC1
InChIKey: LALIGQMDNOVEFX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 397.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.48, ALogP 4.39, HBA 4, HBD 2, PSA 62.32, QED 0.81
Compound (SMILES): O=c1[nH]c(O)c(Cc2ccc(OCCCC3CCCCC3)c(Cl)c2)s1
InChIKey: NMCPDUAJNKDSES-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 142.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.92, ALogP 5.13, HBA 4, HBD 2, PSA 62.32, QED 0.65
Compound (SMILES): O=c1[nH]c(O)c(Cc2ccc(OCCC3CCCCC3)cc2Cl)s1
InChIKey: NMVHXEVBZSQTCJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 157.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.9, ALogP 4.74, HBA 4, HBD 2, PSA 62.32, QED 0.77
Compound (SMILES): Cc1cc(Cc2sc(=O)[nH]c2O)ccc1OCCCC1CCCCC1
InChIKey: ATLZIMFZGWLQMA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 667.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 361.51, ALogP 4.78, HBA 4, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): O=c1[nH]c(O)c(Cc2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)s1
InChIKey: FFJDSOPHQSPQKY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 1079.8 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.48, ALogP 4.98, HBA 4, HBD 2, PSA 62.32, QED 0.49
Compound (SMILES): CC1(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)CCCCC1
InChIKey: YNQLJZYIOAPXMU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 1739.1 nM (pChEMBL 5.760000228881836)
Descriptors: MW 333.45, ALogP 4.08, HBA 4, HBD 2, PSA 62.32, QED 0.87
Compound (SMILES): O=c1[nH]c(O)c(Cc2ccc(OCc3ccccc3)cc2)s1
InChIKey: FTZBHLNLLKSNNO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 5251.6 nM (pChEMBL 5.28000020980835)
Descriptors: MW 313.38, ALogP 3.31, HBA 4, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): CC(C)(NC(=O)c1ccccn1)C(=O)Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1
InChIKey: MMSKSKHNOBUUEA-UHFFFAOYSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 456.57, ALogP 4.94, HBA 5, HBD 2, PSA 83.98, QED 0.41
Compound (SMILES): CC(C)(NC(=O)c1cncs1)C(=O)Nc1nc(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)s1
InChIKey: YFXJJJRQYVSADL-UHFFFAOYSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 500.55, ALogP 5.48, HBA 7, HBD 2, PSA 93.21, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)c2ccccc2n1)[C@@H]1CCCN1C(=O)CC1CCCC1
InChIKey: AYBISJYFCMVYPD-DEOSSOPVSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 427.55, ALogP 5.41, HBA 3, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc(-c3ccccc3)c2)cc1
InChIKey: JCPWVUWGGDLRQT-DEOSSOPVSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 239.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.57, ALogP 6.06, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CC1(C(=O)NC(C)(C)C(=O)Nc2nc(C(F)(F)F)c(C(=O)c3ccc(F)cc3)s2)CC1
InChIKey: RBNFMENBOMXIOK-UHFFFAOYSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 457.45, ALogP 4.17, HBA 5, HBD 2, PSA 88.16, QED 0.5
Compound (SMILES): CC(C)(NC(=O)N1CCCOCC1)C(=O)Nc1nc(C(F)(F)F)c(C(=O)c2ccc(F)cc2)s1
InChIKey: XSJPAMAHIGJOCO-UHFFFAOYSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 502.49, ALogP 3.68, HBA 6, HBD 2, PSA 100.63, QED 0.48
Compound (SMILES): CC(C)(NC(=O)c1ccccn1)C(=O)Nc1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1
InChIKey: RIFYYLZKTHFIHV-UHFFFAOYSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 458.5, ALogP 3.67, HBA 6, HBD 2, PSA 101.8, QED 0.44
Compound (SMILES): CN1CCC[C@H]1C(=O)NC(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1
InChIKey: CIUHYJMWRUFHCP-FQEVSTJZSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 464.55, ALogP 3.06, HBA 6, HBD 2, PSA 92.15, QED 0.56
Compound (SMILES): CC(C)(NC(=O)c1cnco1)C(=O)Nc1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1
InChIKey: VNDKIXHJYPAUBD-UHFFFAOYSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 448.46, ALogP 3.27, HBA 7, HBD 2, PSA 114.94, QED 0.45
Compound (SMILES): Cc1cc(C(=O)NC(C)(C)C(=O)Nc2nc(-c3ccc(F)cc3)n(Cc3ccccc3)n2)no1
InChIKey: BPHFWLCQZAESLY-UHFFFAOYSA-N
Target: DGAT1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BRH5
Assay: Inhibition Assay: The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were chilled to 4° C. Sf9 cells expressing human (His)6DGAT1 were thawed at room temperature and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5. The re-suspended pellet was homogenized for 1 min using a Brinkman PT 10/35 homogenizer with a 20 mm generator. Cells were lysed using Avestin Emulsiflex (chilled to 4° C.) at 10000-15000 psi. Lysate was centrifuged at 100,000×g for 1 h at 4° C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1× Complete Protease Inhibitor, pH 7.5 at ⅙ the volume of supernatant.
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 462.49, ALogP 3.58, HBA 7, HBD 2, PSA 114.94, QED 0.43