lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2c([nH]1)CN(S(C)(=O)=O)CC2
InChIKey: SOGXIMPQFSONLO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.63, ALogP 3.59, HBA 5, HBD 1, PSA 110.16, QED 0.59
Compound (SMILES): Cc1cc(C)c(-c2nc3c([nH]2)CN(S(=O)(=O)C(C)C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: IYXPXGIUOLJNCW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 545.71, ALogP 4.68, HBA 5, HBD 1, PSA 110.16, QED 0.5
Compound (SMILES): Cc1cc(C)c(-c2nc3c([nH]2)COCC3)cc1C(=O)N1CCC(c2ccc(C#N)c(F)c2)CC1
InChIKey: XOSMHFANKIBFQL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 458.54, ALogP 4.8, HBA 4, HBD 1, PSA 82.01, QED 0.61
Compound (SMILES): Cc1cc(C)c(-c2nc3c([nH]2)CN(S(=O)(=O)N(C)C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: BZZYFDQPZIAHFH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.7, ALogP 3.75, HBA 5, HBD 1, PSA 113.4, QED 0.52
Compound (SMILES): Cc1cc(C)c(-c2nc3c([nH]2)COCC3)cc1C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: GLWRVWCMFXMQBU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.53, ALogP 5.8, HBA 3, HBD 1, PSA 58.22, QED 0.51
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(-c3cnc(Nc4cccc(Cl)c4)o3)cc2)cc1
InChIKey: YDDPAWVKGUSRJR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
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 RT and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1x 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 100,000x g for 1 h at 4 C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1x Complete Protease Inhibitor, pH 7.5 at 1/6 the volume of supernatant. Re-suspended pellets were pooled and homogenized with 10 strokes of a Glas-Col motor driven teflon pestle on setting 70. The protein concentration of the membrane preparation was quantified using BCA protein assay with 1% SDS.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.88, ALogP 6.42, HBA 4, HBD 2, PSA 75.36, QED 0.36
Compound (SMILES): O=C(O)CCC(=O)N1CC=C(c2ccc(-c3cnc(Nc4cccc(Cl)c4)o3)cc2)CC1
InChIKey: MJOVKARGTZZNFN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
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 RT and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1x 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 100,000x g for 1 h at 4 C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1x Complete Protease Inhibitor, pH 7.5 at 1/6 the volume of supernatant. Re-suspended pellets were pooled and homogenized with 10 strokes of a Glas-Col motor driven teflon pestle on setting 70. The protein concentration of the membrane preparation was quantified using BCA protein assay with 1% SDS.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 451.91, ALogP 5.22, HBA 5, HBD 2, PSA 95.67, QED 0.51
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2ccc(Nc3cccc(Cl)c3)nn2)cc1
InChIKey: JAPSWKNZNMIVTE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
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 RT and re-suspended at a 10:1 ratio (mL buffer/g of cells) in 50 mM HEPES, 1x 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 100,000x g for 1 h at 4 C. Supernatant was removed and pellets were re-suspended in 50 mM HEPES, 1x Complete Protease Inhibitor, pH 7.5 at 1/6 the volume of supernatant. Re-suspended pellets were pooled and homogenized with 10 strokes of a Glas-Col motor driven teflon pestle on setting 70. The protein concentration of the membrane preparation was quantified using BCA protein assay with 1% SDS.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.83, ALogP 3.75, HBA 5, HBD 3, PSA 104.21, QED 0.56
Compound (SMILES): Cn1c2c(c3ccc(NC(=O)O)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: USBQVDAUBHMCAL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine (N14Y) incubated with 5 pM recombinant Tdp1 in the absence or presence of inhibitor for 15 min at room temperature in a buffer containing 50 mM Tris HCl, pH 7.5, 80 mM KCl, 2 mM EDTA, 1 mM DTT, 40 ug/ml BSA and 0.01% Tween-20. Reactions were terminated by the addition of 1 volume of gel loading buffer [99.5% (v/v) formamide, 5 mM EDTA, 0.01% (w/v) xylene cyanol, and 0.01% (w/v) bromophenol blue]. Samples were subjected to a 16% denaturing PAGE and dried gels were exposed to a PhosphorImager screen (GE Healthcare). Gel images were scanned using a Typhoon 8600 (GE Healthcare) and densitometric analyses were performed using the ImageQuant software (GE Healthcare).Binding experiments were performed as recently described. Briefly, Tdp1 was amine coupled to a CM5 sensor chip (GE Healthcare, Piscataway N.J.).
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 320.3, ALogP 2.84, HBA 4, HBD 2, PSA 88.4, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3CCCN(c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIKey: RVDXSWRBOLYCJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Binding Assay: For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.For two point screening, 10 mM stock compound solutions were diluted in DMSO to obtain 200 uM (20x the high test concentration) and then diluted 10-fold further to reach 20 uM (20x the low test concentration). The 20x stocks were diluted 4-fold with Assay Buffer (10 uL compound+30 uL Assay Buffer) to reach 5x the test concentrations (50 uM and 5 uM) and 10 uL were added to two assay plates for the duplicate wells.
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 446.55, ALogP 2.45, HBA 4, HBD 0, PSA 64.17, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)N(C)c3ccccc3)c(F)c2)CC1
InChIKey: RPJJAXWJMDNPPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Binding Assay: For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.For two point screening, 10 mM stock compound solutions were diluted in DMSO to obtain 200 uM (20x the high test concentration) and then diluted 10-fold further to reach 20 uM (20x the low test concentration). The 20x stocks were diluted 4-fold with Assay Buffer (10 uL compound+30 uL Assay Buffer) to reach 5x the test concentrations (50 uM and 5 uM) and 10 uL were added to two assay plates for the duplicate wells.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.6, ALogP 3.23, HBA 4, HBD 0, PSA 64.17, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(N3CCN(Cc4ccc(F)cc4)S3(=O)=O)cc2)CC1
InChIKey: XBQIVNQNQAVPSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Binding Assay: For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.For two point screening, 10 mM stock compound solutions were diluted in DMSO to obtain 200 uM (20x the high test concentration) and then diluted 10-fold further to reach 20 uM (20x the low test concentration). The 20x stocks were diluted 4-fold with Assay Buffer (10 uL compound+30 uL Assay Buffer) to reach 5x the test concentrations (50 uM and 5 uM) and 10 uL were added to two assay plates for the duplicate wells.
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 483.59, ALogP 2.2, HBA 5, HBD 0, PSA 87.23, QED 0.63
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)Nc1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: OJUJYXWCBXSXGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Binding Assay: For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.For two point screening, 10 mM stock compound solutions were diluted in DMSO to obtain 200 uM (20x the high test concentration) and then diluted 10-fold further to reach 20 uM (20x the low test concentration). The 20x stocks were diluted 4-fold with Assay Buffer (10 uL compound+30 uL Assay Buffer) to reach 5x the test concentrations (50 uM and 5 uM) and 10 uL were added to two assay plates for the duplicate wells.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 513.66, ALogP 3.44, HBA 5, HBD 1, PSA 96.02, QED 0.53
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)N(C)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: BMEDKCZKWCXCCQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Binding Assay: For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.For two point screening, 10 mM stock compound solutions were diluted in DMSO to obtain 200 uM (20x the high test concentration) and then diluted 10-fold further to reach 20 uM (20x the low test concentration). The 20x stocks were diluted 4-fold with Assay Buffer (10 uL compound+30 uL Assay Buffer) to reach 5x the test concentrations (50 uM and 5 uM) and 10 uL were added to two assay plates for the duplicate wells.
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 527.68, ALogP 3.47, HBA 5, HBD 0, PSA 87.23, QED 0.47
Compound (SMILES): CC(C)CN(c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1)S(=O)(=O)N(C)Cc1ccc(F)cc1
InChIKey: YYNUMDYGAKBGGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Binding Assay: For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.For two point screening, 10 mM stock compound solutions were diluted in DMSO to obtain 200 uM (20x the high test concentration) and then diluted 10-fold further to reach 20 uM (20x the low test concentration). The 20x stocks were diluted 4-fold with Assay Buffer (10 uL compound+30 uL Assay Buffer) to reach 5x the test concentrations (50 uM and 5 uM) and 10 uL were added to two assay plates for the duplicate wells.
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 527.68, ALogP 3.47, HBA 5, HBD 0, PSA 87.23, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3C(C)CCN(c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIKey: MNHWQBOWTJMOER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Binding Assay: For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.For two point screening, 10 mM stock compound solutions were diluted in DMSO to obtain 200 uM (20x the high test concentration) and then diluted 10-fold further to reach 20 uM (20x the low test concentration). The 20x stocks were diluted 4-fold with Assay Buffer (10 uL compound+30 uL Assay Buffer) to reach 5x the test concentrations (50 uM and 5 uM) and 10 uL were added to two assay plates for the duplicate wells.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 460.58, ALogP 2.84, HBA 4, HBD 0, PSA 64.17, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3CCCCN(c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIKey: NTZRMUKNOAINTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Binding Assay: For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.For two point screening, 10 mM stock compound solutions were diluted in DMSO to obtain 200 uM (20x the high test concentration) and then diluted 10-fold further to reach 20 uM (20x the low test concentration). The 20x stocks were diluted 4-fold with Assay Buffer (10 uL compound+30 uL Assay Buffer) to reach 5x the test concentrations (50 uM and 5 uM) and 10 uL were added to two assay plates for the duplicate wells.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.58, ALogP 2.84, HBA 4, HBD 0, PSA 64.17, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3CCC(C)N(c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIKey: RCRGZBFMUOCNNY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Binding Assay: For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.For two point screening, 10 mM stock compound solutions were diluted in DMSO to obtain 200 uM (20x the high test concentration) and then diluted 10-fold further to reach 20 uM (20x the low test concentration). The 20x stocks were diluted 4-fold with Assay Buffer (10 uL compound+30 uL Assay Buffer) to reach 5x the test concentrations (50 uM and 5 uM) and 10 uL were added to two assay plates for the duplicate wells.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 460.58, ALogP 2.84, HBA 4, HBD 0, PSA 64.17, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Oc3ccccc3)c(F)c2)CC1
InChIKey: PKYDSSGLZGOPJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Binding Assay: For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.For two point screening, 10 mM stock compound solutions were diluted in DMSO to obtain 200 uM (20x the high test concentration) and then diluted 10-fold further to reach 20 uM (20x the low test concentration). The 20x stocks were diluted 4-fold with Assay Buffer (10 uL compound+30 uL Assay Buffer) to reach 5x the test concentrations (50 uM and 5 uM) and 10 uL were added to two assay plates for the duplicate wells.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.56, ALogP 3.17, HBA 5, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cc(F)cc(C(F)(F)F)c4)COC3)c(F)c2)no1
InChIKey: QVHUHDRWZBREHP-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 639.94, ALogP 5.57, HBA 7, HBD 2, PSA 119.24, QED 0.25
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)COC3)c(F)c2)no1
InChIKey: HOCRRXWEMNJJHV-SECBINFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.85, ALogP 3.66, HBA 7, HBD 2, PSA 119.24, QED 0.45
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4ccno4)COC3)c(F)c2)no1
InChIKey: AOIDNJHTGXZGOW-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 544.9, ALogP 3.4, HBA 9, HBD 2, PSA 145.27, QED 0.36
Compound (SMILES): Cc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)COC2)on1
InChIKey: CIWKVMMSEKHWEK-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 558.93, ALogP 3.71, HBA 9, HBD 2, PSA 145.27, QED 0.35
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cncnc4)COC3)c(F)c2)no1
InChIKey: OGHMZCQTJNUTPP-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 555.93, ALogP 3.2, HBA 9, HBD 2, PSA 145.02, QED 0.35
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)COC2)c(F)c1
InChIKey: GLIUFPYQUKVKGM-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 502.85, ALogP 3.56, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)COC2)c(F)c1
InChIKey: SRAVZAAZSZSOJS-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 512.93, ALogP 3.1, HBA 7, HBD 2, PSA 119.51, QED 0.47
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)CC(F)(F)F)COC2)c(F)c1
InChIKey: CWJWJHIDQXXJLE-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 516.88, ALogP 3.95, HBA 5, HBD 2, PSA 93.73, QED 0.43
Compound (SMILES): Cc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(Cl)c4OCC(F)F)cc3F)COC2)on1
InChIKey: FGAZQSUHSMGEAD-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 573.36, ALogP 4.51, HBA 7, HBD 2, PSA 115.58, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2ccno2)COC1)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIKey: QRJFVILHVIPGKL-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 559.33, ALogP 4.2, HBA 7, HBD 2, PSA 115.58, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)C1(NC(=O)c2cncnc2)COC1)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIKey: LLDFSJPKIXSOIR-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 570.36, ALogP 4, HBA 7, HBD 2, PSA 115.33, QED 0.4
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3ccno3)COC2)c(F)c1
InChIKey: DTMIQGWAUKXLMT-CYBMUJFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 501.9, ALogP 3.3, HBA 7, HBD 2, PSA 119.76, QED 0.48
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(C)no3)COC2)c(F)c1
InChIKey: FNUJSJPEYKYQDN-CQSZACIVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 515.93, ALogP 3.61, HBA 7, HBD 2, PSA 119.76, QED 0.46
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)COC2)on1
InChIKey: LHGSMBNPMLEFGX-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 574.93, ALogP 3.41, HBA 10, HBD 2, PSA 154.5, QED 0.32
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)COC2)cn1
InChIKey: CAOFUTXBTGKTNT-GFCCVEGCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 585.96, ALogP 3.21, HBA 10, HBD 2, PSA 154.25, QED 0.31
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4snnc4C)COC3)c(F)c2)no1
InChIKey: TYOISXNHARBOSC-SNVBAGLBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.99, ALogP 3.57, HBA 10, HBD 2, PSA 145.02, QED 0.34
Compound (SMILES): COCC(=O)NC1(C(=O)N[C@H](C)c2ncc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)COC1
InChIKey: DLSJJMAFUXUBKX-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.91, ALogP 2.75, HBA 8, HBD 2, PSA 128.47, QED 0.46
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(Cl)c4OCC(F)F)cc3F)COC2)on1
InChIKey: JZNLJBXURXFTNR-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kallidin (Des Arg10, Leu9), [3,4-Prolyl-3,4-3H(N)] (PerkinElmer, 1.85-4.44 TBq/mmol) to 40 μg membrane protein containing approximately 1 fmol Bradykinin-1 receptor and incubated for 15 min at 27° C. To determine non-specific binding 10 μM Lys-(Des-Arg9)-Bradykinin (Bachem) was added. Membranes were harvested through GF/B (glass fiber filter; PerkinElmer) plates, equilibrated with 0.5% polyethylenimine, air dried at 50° C. for 2 hr. Radioactivity was determined by counting in a topcounter (NXT Packard). Specific binding was defined as total binding minus nonspecific binding and typically represents about 90-95% of the total binding. Antagonist activity is expressed as Ki: inhibitor concentration required for 50% inhibition of specific binding corrected for the concentration of the radioligand.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 589.35, ALogP 4.21, HBA 8, HBD 2, PSA 124.81, QED 0.36