lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2cnc(OC(C)C)cn2)cc1
InChIKey: NYLHQAKFCHHBGX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.43, ALogP 3.51, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OCC3CC3)nc2)cc1
InChIKey: SZYWRWGPHILDOF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.45, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CC(=O)NC(C)CCC1CCC(Oc2ccc(OC(C)C)nc2)CC1
InChIKey: BGSSITZNPKHFTP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.49, ALogP 4.11, HBA 4, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)COc1ccc(Oc2ccc(OC(C)C)cc2)cc1
InChIKey: YIZVHILZJRFUOV-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.17, HBA 4, HBD 1, PSA 56.79, QED 0.78
Compound (SMILES): CC1(O)CN(S(=O)(=O)c2ccccc2Cl)CCC12CCN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIKey: LZQOFODQYKDVGM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.94, ALogP 3.81, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(Cc1ccccc1)CC2O
InChIKey: XGZOQJBQECHXJE-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.43, ALogP 3.58, HBA 4, HBD 1, PSA 53.01, QED 0.82
Compound (SMILES): O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCNCC2O
InChIKey: YEHAVVJXZWFHLV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.31, ALogP 1.66, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1cccnc1Cl)CC2O
InChIKey: GVXGNEDHEKXWSX-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.9, ALogP 2.81, HBA 6, HBD 1, PSA 100.04, QED 0.64
Compound (SMILES): O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1ccccc1OC(F)(F)F)CC2O
InChIKey: GWDCJYAPKYWVQE-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.47, ALogP 3.66, HBA 6, HBD 1, PSA 96.38, QED 0.57
Compound (SMILES): O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)C1CC1)CC2O
InChIKey: WCQFAMNMAUTWCJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.44, ALogP 1.87, HBA 5, HBD 1, PSA 87.15, QED 0.78
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC2(CCN(c3ccc(OC(F)(F)F)cc3)C2=O)C(O)C1
InChIKey: KOIJWZIZWUHLRB-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.48, ALogP 2.36, HBA 5, HBD 1, PSA 87.15, QED 0.74
Compound (SMILES): O=C1N(c2ccc(CC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1ccccc1Cl)CC2O
InChIKey: ODTUIVRBQVCXGM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.94, ALogP 3.62, HBA 4, HBD 1, PSA 77.92, QED 0.69
Compound (SMILES): Cn1nccc1S(=O)(=O)N1CCC2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)C(O)C1
InChIKey: AIDHFOGKHIKDAH-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 472.49, ALogP 1.7, HBA 6, HBD 1, PSA 95.74, QED 0.73
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC2(CCN(c3ccc(CC(F)(F)F)cc3)C2=O)C(O)C1
InChIKey: OMVPTUSGRHYGAP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.53, ALogP 2.96, HBA 4, HBD 1, PSA 77.92, QED 0.75
Compound (SMILES): CC(Oc1ccc(N2CCC3(CCN(S(=O)(=O)c4ccccc4Cl)CC3O)C2=O)cc1)C(F)(F)F
InChIKey: ZVJNBRHLPLFITE-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.97, ALogP 3.85, HBA 5, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): CC(Oc1ccc(N2CCC3(CCN(S(=O)(=O)c4ccnn4C)CC3O)C2=O)cc1)C(F)(F)F
InChIKey: FRJMIYKVCRVFRY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.51, ALogP 1.93, HBA 7, HBD 1, PSA 104.97, QED 0.67
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccccc2Cl)CCC12CCN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIKey: HUKFCLPCVFFLRA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.9, ALogP 3.63, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1ccccc1Cl)CC2O
InChIKey: HOEIVAXYAXPMJR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: HSL Enzyme Assay: HSL enzyme activity was measured by a colorimetric assay using 2,3-dimercapto-1-propanol tributyrate (Aldrich, St. Louis, Mo.) as a substrate. Typically, 1.5 mM 2,3-dimercapto-1-propanol tributyrate (DMPT) in 100 mM MOPS, pH 7.2, 0.2 mg/ml fatty acid-free BSA was prepared by sonication at 4° C. to homogenous suspension. Test compounds (2 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 24 fold in 1.5 mM DMPT containing solution and 18 ul per well was added to 384-well microplates (Corning Costar). Twelve microliters per well of human HSL (15 ug/ml) was added and the reaction mixture was incubated at 37° C. for 20 minutes. Six microliters of 12 mM dithio-bis-(2-nitrobenzoic acid) (DTNB) in DMSO plus 1.2% SDS and 0.6% Triton X-100 were added and the mixture was incubated at room temperature for 15 minutes. Product production was monitored by reading absorbance at 405 nm on an Envision Reader (PerkinElmer Life and Analytical Sciences, Shelton, Conn.).
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 504.91, ALogP 3.42, HBA 5, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC(C)(C)O)nc21
InChIKey: WUBGDUUMTMFRQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 328.37, ALogP 0.48, HBA 6, HBD 3, PSA 110.24, QED 0.69
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC3(O)CCCC3)nc21
InChIKey: VPAZVXLDZZHJKU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 354.41, ALogP 1.01, HBA 6, HBD 3, PSA 110.24, QED 0.7
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC(O)C3CC3)nc21
InChIKey: PWJXCRWJUTXVLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.38, ALogP 0.48, HBA 6, HBD 3, PSA 110.24, QED 0.7
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC3(O)CCC3)nc21
InChIKey: NOSCHXKCZVKDRR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.38, ALogP 0.62, HBA 6, HBD 3, PSA 110.24, QED 0.69
Compound (SMILES): CNC(=O)c1c(N)n(CCOC)c2nc(C#CC(C)(O)COC)ccc2c1=O
InChIKey: LAOMWUNXRATFIW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 388.42, ALogP -0.27, HBA 8, HBD 3, PSA 128.7, QED 0.58
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC(C)(O)c3cccc(OC)c3)nc21
InChIKey: YKUYLUJIUSRVHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.47, ALogP 1.63, HBA 7, HBD 3, PSA 119.47, QED 0.55
Compound (SMILES): CNC(=O)c1c(N)n(C2CCOCC2)c2nc(C#CC(C)(O)COC)ccc2c1=O
InChIKey: USNWADHMHCNMLD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.46, ALogP 0.44, HBA 8, HBD 3, PSA 128.7, QED 0.62
Compound (SMILES): CNC(=O)c1c(N)n(CC2CCCO2)c2nc(C#CC(C)(C)O)ccc2c1=O
InChIKey: VVPYQNGWCJEVDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.44, ALogP 0.64, HBA 7, HBD 3, PSA 119.47, QED 0.67
Compound (SMILES): CNC(=O)c1c(N)n(Cc2ccccn2)c2nc(C#CC(C)(O)COC)ccc2c1=O
InChIKey: GCONJMLDRLRSHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 421.46, ALogP 0.53, HBA 8, HBD 3, PSA 132.36, QED 0.51
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC(C)(O)CO)nc21
InChIKey: MVWHUIXRJVHKNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 344.37, ALogP -0.55, HBA 7, HBD 4, PSA 130.47, QED 0.55
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC(C)(O)c3ccccc3)nc21
InChIKey: NPWWLLGMMAXPGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.44, ALogP 1.62, HBA 6, HBD 3, PSA 110.24, QED 0.59
Compound (SMILES): CNC(=O)c1c(N)n(C2CCCCC2)c2nc(C#CC(C)(O)COC)ccc2c1=O
InChIKey: WFUPSNYDUZZHML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.49, ALogP 1.59, HBA 7, HBD 3, PSA 119.47, QED 0.66
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC(C)(O)COC)nc21
InChIKey: PFMPOBVAYMTUOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.4, ALogP 0.11, HBA 7, HBD 3, PSA 119.47, QED 0.67
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC(C)(O)c3ccsc3)nc21
InChIKey: VVHCCEBTRHOKIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ELISA Assay: Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.47, ALogP 1.68, HBA 7, HBD 3, PSA 110.24, QED 0.58
Compound (SMILES): CO/C(=C\c1cccc(O)c1C#N)C(=O)N/C=C/c1ccccc1
InChIKey: AZJCCGCHLOHGTM-DNUBFSQISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition Assay: Accumulation of pheophorbide a, a fluorescent ABCG2 substrate (Jonker et al., Proc. Natl. Acad. Sci. USA, 99: 15649-54 (2002) and Robey et al., Cancer Res., 64: 1242-6 (2004)), formed the basis of the assay for inhibitors of ABCG2 activity (Henrich et al., J. Biomol. Screen, 11: 176-83 (2006)). Briefly, NCI-H460/MX20 cells are transferred to black wall, clear bottom 384-well polylysine-coated assay plates (Corning, Corning, N.Y.) and allowed to attach for several hours. Pheophorbide a (1 μM final concentration) is added immediately followed by compounds or vehicle (DMSO/PBS) control and incubated an additional 18 h. After removal of medium and washing with PBS containing Ca2+ and Mg2+, fluorescence intensity is read on a Tecan Safire fluorescence plate reader in bottom read mode, 395 nm excitation, and 670 nm emission. Each plate has control wells containing 10 μM (final concentration) FTC.
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 320.35, ALogP 3.04, HBA 4, HBD 2, PSA 82.35, QED 0.66
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: RGJOQGALJBINCG-OZTFVONUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 643.81, ALogP 2.41, HBA 8, HBD 3, PSA 154.22, QED 0.31
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(C(=O)Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: VZWCBMGBISYGAV-WAIQOJLYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 671.82, ALogP 1.98, HBA 8, HBD 3, PSA 171.29, QED 0.3
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: PGCAQRWUNCSPIT-RNKYCCPHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 687.82, ALogP 2.55, HBA 9, HBD 3, PSA 180.52, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(CC(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: OVDXSUYWQGVWRB-ORLAJGNKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 657.79, ALogP 1.7, HBA 9, HBD 3, PSA 171.29, QED 0.21
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(CCc2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: FKHAITKWFLAWHU-HQDIIVCGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 657.83, ALogP 2.45, HBA 8, HBD 3, PSA 154.22, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(C(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: QJVUDKBZLANFSG-CLPVAJLOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 657.79, ALogP 2.05, HBA 8, HBD 3, PSA 171.29, QED 0.32
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: OJUQELYGXANFMK-AVUFLUEMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 693.85, ALogP 1.6, HBA 9, HBD 3, PSA 188.36, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2F)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: RYSVUQSPINHXIJ-IBVXUOKJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 711.84, ALogP 1.74, HBA 9, HBD 3, PSA 188.36, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: GYMDDEPOOUDBJF-DPSVNRJGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 711.84, ALogP 1.74, HBA 9, HBD 3, PSA 188.36, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: LTBAVIKQCJGFGL-DPSVNRJGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 711.84, ALogP 1.74, HBA 9, HBD 3, PSA 188.36, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: DHPKCTYOLIAGNG-URRRDXSKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 743.91, ALogP 2.75, HBA 9, HBD 3, PSA 188.36, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: KYGZMRKMKFXJKE-ZRZJTFQWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 743.91, ALogP 2.75, HBA 9, HBD 3, PSA 188.36, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: LZXLATSWUWUCII-SKOSXFABSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 744.89, ALogP 2.15, HBA 10, HBD 3, PSA 201.25, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: LANAVMLOKHGADJ-DPSVNRJGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 772.74, ALogP 2.36, HBA 9, HBD 3, PSA 188.36, QED 0.28
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(Br)c2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: ZSEIDZYWTZMGMC-DPSVNRJGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 772.74, ALogP 2.36, HBA 9, HBD 3, PSA 188.36, QED 0.28
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: IRIZYLAODGTGCG-HOVOKHSNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 808.17, ALogP 2.41, HBA 10, HBD 3, PSA 201.25, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: DCKQWEOZEGFIJH-IBVXUOKJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition Assay: Briefly, 2-10 nM of purified NS3 protease domains were pre-incubated at 37° C. for 10 minutes with 20 μM isogenic NS4A peptide cofactors (Sigma, St. Louis, Mo.), in 40% glycerol buffer with 50 mM HEPES pH 7.5 and 10 mM DTT. Compounds were diluted serially 1:3 in DMSO, incubated with the enzyme/cofactor mixture for 10 minutes and reactions were started by the addition of 2 μM RET S1 substrate (final concentration). Fluorescence increase was measured continuously over one hour using a Victor3 V fluorescence plate reader (Perkin Elmer, Waltham, Mass.).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 728.29, ALogP 2.25, HBA 9, HBD 3, PSA 188.36, QED 0.29