lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NS(C)(=O)=O)c1ccc(CN2CCO[C@@H](c3ccc(F)cc3)C2)cc1
InChIKey: JUONYSHFHZDWHI-FOIQADDNSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: The in vitro inhibitory activity of compounds against human MOGAT-2 is evaluated in this assay. MOGAT-2 transfers an oleoyl group to monooleoyl-glycerol (MAG) from oleoyl-CoA to form dioleoyl-glycerol (DAG) in the intestinal triglyceride resynthesis pathway. The assay takes advantage of Microscint E extraction, which extracts hydrophobic molecules selectively over hydrophilic ones to separate the 14C-oleoyl-CoA from 14C-DAG.Genetically engineered insect SF9 cells express human MOGAT-2. Prepare the cell lysate in 20 mM of NaCl with protease inhibitor (Roche Cat#11873580001). Homogenize the SF9 cells expressing human MOGAT-2 at 15,000 rpm for 20x2 seconds (PT-3100 Polytrone). Centrifuge the homogenate at 1000 g for 10 minutes at 4 C. Collect the supernatant into a separate tube for protein quantification and activity testing. Purify the glycerol monooleate substrate (Spectrum Chemical, CAS#25496-72-4) chromatographically.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 392.5, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CS(=O)(=O)N[C@@H](c1ccc(CN2CCOC(c3ccccc3Cl)C2)cc1)C(F)(F)F
InChIKey: IZSIOYYUIHWQLI-GGYWPGCISA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: The in vitro inhibitory activity of compounds against human MOGAT-2 is evaluated in this assay. MOGAT-2 transfers an oleoyl group to monooleoyl-glycerol (MAG) from oleoyl-CoA to form dioleoyl-glycerol (DAG) in the intestinal triglyceride resynthesis pathway. The assay takes advantage of Microscint E extraction, which extracts hydrophobic molecules selectively over hydrophilic ones to separate the 14C-oleoyl-CoA from 14C-DAG.Genetically engineered insect SF9 cells express human MOGAT-2. Prepare the cell lysate in 20 mM of NaCl with protease inhibitor (Roche Cat#11873580001). Homogenize the SF9 cells expressing human MOGAT-2 at 15,000 rpm for 20x2 seconds (PT-3100 Polytrone). Centrifuge the homogenate at 1000 g for 10 minutes at 4 C. Collect the supernatant into a separate tube for protein quantification and activity testing. Purify the glycerol monooleate substrate (Spectrum Chemical, CAS#25496-72-4) chromatographically.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.92, ALogP 4.07, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): C[C@@H](NS(C)(=O)=O)c1ccc(CN2CCOC(c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: NEAUYJPQWOBRQT-IWPPFLRJSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: The in vitro inhibitory activity of compounds against human MOGAT-2 is evaluated in this assay. MOGAT-2 transfers an oleoyl group to monooleoyl-glycerol (MAG) from oleoyl-CoA to form dioleoyl-glycerol (DAG) in the intestinal triglyceride resynthesis pathway. The assay takes advantage of Microscint E extraction, which extracts hydrophobic molecules selectively over hydrophilic ones to separate the 14C-oleoyl-CoA from 14C-DAG.Genetically engineered insect SF9 cells express human MOGAT-2. Prepare the cell lysate in 20 mM of NaCl with protease inhibitor (Roche Cat#11873580001). Homogenize the SF9 cells expressing human MOGAT-2 at 15,000 rpm for 20x2 seconds (PT-3100 Polytrone). Centrifuge the homogenate at 1000 g for 10 minutes at 4 C. Collect the supernatant into a separate tube for protein quantification and activity testing. Purify the glycerol monooleate substrate (Spectrum Chemical, CAS#25496-72-4) chromatographically.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 442.5, ALogP 3.89, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CS(=O)(=O)N[C@@H](c1ccc(CN2CCOC(c3ccc(F)cc3)C2)cc1)C(F)(F)F
InChIKey: MMINFYMWTHZSPV-GGYWPGCISA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: The in vitro inhibitory activity of compounds against human MOGAT-2 is evaluated in this assay. MOGAT-2 transfers an oleoyl group to monooleoyl-glycerol (MAG) from oleoyl-CoA to form dioleoyl-glycerol (DAG) in the intestinal triglyceride resynthesis pathway. The assay takes advantage of Microscint E extraction, which extracts hydrophobic molecules selectively over hydrophilic ones to separate the 14C-oleoyl-CoA from 14C-DAG.Genetically engineered insect SF9 cells express human MOGAT-2. Prepare the cell lysate in 20 mM of NaCl with protease inhibitor (Roche Cat#11873580001). Homogenize the SF9 cells expressing human MOGAT-2 at 15,000 rpm for 20x2 seconds (PT-3100 Polytrone). Centrifuge the homogenate at 1000 g for 10 minutes at 4 C. Collect the supernatant into a separate tube for protein quantification and activity testing. Purify the glycerol monooleate substrate (Spectrum Chemical, CAS#25496-72-4) chromatographically.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.47, ALogP 3.55, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): C[C@@H](NS(C)(=O)=O)c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1
InChIKey: KWZLOWWEGAEOPZ-OXQOHEQNSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition Assay: The in vitro inhibitory activity of compounds against human MOGAT-2 is evaluated in this assay. MOGAT-2 transfers an oleoyl group to monooleoyl-glycerol (MAG) from oleoyl-CoA to form dioleoyl-glycerol (DAG) in the intestinal triglyceride resynthesis pathway. The assay takes advantage of Microscint E extraction, which extracts hydrophobic molecules selectively over hydrophilic ones to separate the 14C-oleoyl-CoA from 14C-DAG.Genetically engineered insect SF9 cells express human MOGAT-2. Prepare the cell lysate in 20 mM of NaCl with protease inhibitor (Roche Cat#11873580001). Homogenize the SF9 cells expressing human MOGAT-2 at 15,000 rpm for 20x2 seconds (PT-3100 Polytrone). Centrifuge the homogenate at 1000 g for 10 minutes at 4 C. Collect the supernatant into a separate tube for protein quantification and activity testing. Purify the glycerol monooleate substrate (Spectrum Chemical, CAS#25496-72-4) chromatographically.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.51, ALogP 2.87, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): OCc1ccc(-c2nnc(SCCCN3CCN(c4nsc5ccccc45)CC3)o2)cc1
InChIKey: SYHLTTRTCYEDBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Receptor Binding Assay: Isotope ligand 3H-8-OH-DPAT (67.0 Ci/mmol) was purchased from PerkinElmer Company; 5-HT was purchased from RBI Company; GF/C glass fiber filter paper was purchased from Whatman Company; Tris was imported and divided into aliquots; PPO, POPOP were purchased from Shanghai No. 1 Reagent Factory; lipid-soluble scintillation solution. Beckman LS-6500 Multi-function Liquid Scintillation Counter was used.Procedures(1) The prepared membrane was first applied with appropriate amount of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2), and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of homogenized liquid was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 uL of membrane preparation and 100 uL of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2) were added into each reaction tube.
Measurement: IC50 = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.62, ALogP 4.14, HBA 9, HBD 1, PSA 78.52, QED 0.31
Compound (SMILES): OCc1ccc(-c2nnc(SCCCN3CCC(c4noc5cc(F)ccc45)CC3)o2)cc1
InChIKey: WLENIHIIUXPWCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Receptor Binding Assay: Isotope ligand 3H-8-OH-DPAT (67.0 Ci/mmol) was purchased from PerkinElmer Company; 5-HT was purchased from RBI Company; GF/C glass fiber filter paper was purchased from Whatman Company; Tris was imported and divided into aliquots; PPO, POPOP were purchased from Shanghai No. 1 Reagent Factory; lipid-soluble scintillation solution. Beckman LS-6500 Multi-function Liquid Scintillation Counter was used.Procedures(1) The prepared membrane was first applied with appropriate amount of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2), and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of homogenized liquid was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 uL of membrane preparation and 100 uL of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2) were added into each reaction tube.
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 468.55, ALogP 4.87, HBA 8, HBD 1, PSA 88.42, QED 0.29
Compound (SMILES): Clc1ccc(-c2nnc(SCCCN3CCN(c4nsc5ccccc45)CC3)o2)cc1
InChIKey: PABSBUFWPJIEPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Receptor Binding Assay: Isotope ligand 3H-8-OH-DPAT (67.0 Ci/mmol) was purchased from PerkinElmer Company; 5-HT was purchased from RBI Company; GF/C glass fiber filter paper was purchased from Whatman Company; Tris was imported and divided into aliquots; PPO, POPOP were purchased from Shanghai No. 1 Reagent Factory; lipid-soluble scintillation solution. Beckman LS-6500 Multi-function Liquid Scintillation Counter was used.Procedures(1) The prepared membrane was first applied with appropriate amount of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2), and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of homogenized liquid was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 uL of membrane preparation and 100 uL of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2) were added into each reaction tube.
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 472.04, ALogP 5.3, HBA 8, HBD 0, PSA 58.29, QED 0.27
Compound (SMILES): Fc1ccc2c(C3CCN(CCCSc4nnc(-c5ccc(Cl)cc5)o4)CC3)noc2c1
InChIKey: QIGIRCWITRQCMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Receptor Binding Assay: Isotope ligand 3H-8-OH-DPAT (67.0 Ci/mmol) was purchased from PerkinElmer Company; 5-HT was purchased from RBI Company; GF/C glass fiber filter paper was purchased from Whatman Company; Tris was imported and divided into aliquots; PPO, POPOP were purchased from Shanghai No. 1 Reagent Factory; lipid-soluble scintillation solution. Beckman LS-6500 Multi-function Liquid Scintillation Counter was used.Procedures(1) The prepared membrane was first applied with appropriate amount of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2), and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of homogenized liquid was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 uL of membrane preparation and 100 uL of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2) were added into each reaction tube.
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.97, ALogP 6.03, HBA 7, HBD 0, PSA 68.19, QED 0.24
Compound (SMILES): Fc1ccc2c(C3CCN(CCCSc4nnc(-c5cccc6ccccc56)o4)CC3)noc2c1
InChIKey: RJLMJOFMDSMGMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Receptor Binding Assay: Isotope ligand 3H-8-OH-DPAT (67.0 Ci/mmol) was purchased from PerkinElmer Company; 5-HT was purchased from RBI Company; GF/C glass fiber filter paper was purchased from Whatman Company; Tris was imported and divided into aliquots; PPO, POPOP were purchased from Shanghai No. 1 Reagent Factory; lipid-soluble scintillation solution. Beckman LS-6500 Multi-function Liquid Scintillation Counter was used.Procedures(1) The prepared membrane was first applied with appropriate amount of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2), and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of homogenized liquid was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 uL of membrane preparation and 100 uL of buffer (0.05 M Tris-HCl buffer, containing 0.1% ascorbic acid, 10 um pargyline and 4 mM CaCl2) were added into each reaction tube.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 488.59, ALogP 6.53, HBA 7, HBD 0, PSA 68.19, QED 0.19
Compound (SMILES): Cc1nc2cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)ccc2[nH]1
InChIKey: LEOPENMCGPJGTF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.49, ALogP 2.61, HBA 5, HBD 2, PSA 95.91, QED 0.68
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4nn(C)cc4c3)CC1)C2
InChIKey: YPCAMYLSFZSXLS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 406.49, ALogP 2.31, HBA 6, HBD 1, PSA 85.05, QED 0.71
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)Cc2cn(C(C)(C)C)nc2C(=O)N3)cc2cn[nH]c12
InChIKey: MFLKGEABCKJOJW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 436.52, ALogP 2.48, HBA 6, HBD 2, PSA 105.14, QED 0.64
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(N)c4c3)CC1)C2
InChIKey: JOEAUSIVCWMQOT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.53, ALogP 2.73, HBA 6, HBD 2, PSA 106.14, QED 0.62
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4c(N)nccc4c3)CC1)C2
InChIKey: HKXDPIHMBBAVDY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.53, ALogP 2.73, HBA 6, HBD 2, PSA 106.14, QED 0.62
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(Cl)c4c3)CC1)C2
InChIKey: LFZDQWVIOIYHBD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.96, ALogP 3.8, HBA 5, HBD 1, PSA 80.12, QED 0.57
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(Cl)nc4c3)CC1)C2
InChIKey: MSKXXSVWOVMZOL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.96, ALogP 3.8, HBA 5, HBD 1, PSA 80.12, QED 0.57
Compound (SMILES): CC(C)(C)Nc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12
InChIKey: QAFQLXQNVOFDDS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 488.64, ALogP 4.36, HBA 6, HBD 2, PSA 92.15, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)Cc2cnn(C(C)C)c2C(=O)N3)cc2c[nH]nc12
InChIKey: BVCACBTXXMTIIR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.49, ALogP 2.61, HBA 5, HBD 2, PSA 95.91, QED 0.68
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4n[nH]cc4c3)CC1)C2
InChIKey: QWJDVEWFAZZMBP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.46, ALogP 2.3, HBA 5, HBD 2, PSA 95.91, QED 0.7
Compound (SMILES): CC(C)(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4n[nH]cc4c3)CC1)C2
InChIKey: KXNSLOZCKLJUJK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.49, ALogP 2.48, HBA 5, HBD 2, PSA 95.91, QED 0.65
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)Cc2cnn(C(C)(C)C)c2C(=O)N3)cc2c[nH]nc12
InChIKey: CPYQAPRHOQDIPQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.52, ALogP 2.78, HBA 5, HBD 2, PSA 95.91, QED 0.63
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3cnc4c(c3)=CCN=4)CC1)C2
InChIKey: RRPFGHAVLZQCAP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.46, ALogP 0.23, HBA 6, HBD 1, PSA 92.48, QED 0.79
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=CC4NC=CC4N=C3)CC1)C2
InChIKey: ZMPVRIFDVCHSNA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.48, ALogP 0.98, HBA 6, HBD 2, PSA 91.62, QED 0.78
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=CC4C=NNC4C(Cl)=C3)CC1)C2
InChIKey: HLLVCECGDHYVOL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 428.92, ALogP 1.75, HBA 6, HBD 2, PSA 91.62, QED 0.75
Compound (SMILES): COC1=CC(C(=O)N2CCC3(CC2)Cc2cnn(C(C)C)c2C(=O)N3)=CC2NN=CC12
InChIKey: FIXLLMQSYQWBGE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 424.51, ALogP 1.16, HBA 7, HBD 2, PSA 100.85, QED 0.76
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=CC4C=NN(C)C4C=C3)CC1)C2
InChIKey: BWQXAVPLUKPHJL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 408.51, ALogP 1.52, HBA 6, HBD 1, PSA 82.83, QED 0.8
Compound (SMILES): CCC1=CC(C(=O)N2CCC3(CC2)Cc2cnn(C(C)C)c2C(=O)N3)=CC2C=NNC12
InChIKey: WINCVVXFDFYYCF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 422.53, ALogP 1.96, HBA 6, HBD 2, PSA 91.62, QED 0.78
Compound (SMILES): CCC1=NNC2C=CC(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)=CC12
InChIKey: DFRDGDSVICUFHU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.53, ALogP 1.96, HBA 6, HBD 2, PSA 91.62, QED 0.78
Compound (SMILES): CC1=NNC2C=CC(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)=CC12
InChIKey: LIBAQNPXMCTUEP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 408.51, ALogP 1.57, HBA 6, HBD 2, PSA 91.62, QED 0.78
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)Cc2cnn(C(C)C)c2C(=O)N3)cc2c(OC)cccc12
InChIKey: LLFUUEJZKIEOIU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.55, ALogP 3.6, HBA 6, HBD 1, PSA 85.69, QED 0.64
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3cc4ncccc4[nH]3)CC1)C2
InChIKey: IOBQZXIUUDKZNT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 392.46, ALogP 2.3, HBA 5, HBD 2, PSA 95.91, QED 0.7
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)C3=CC4C=NNC4N=C3)CC1)C2
InChIKey: XPBFKHLWNBYPAN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 395.47, ALogP 0.65, HBA 7, HBD 2, PSA 103.98, QED 0.77
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3cnc4ccccc4c3)CC1)C2
InChIKey: VSESCEQRPLZNCO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 403.49, ALogP 2.97, HBA 5, HBD 1, PSA 80.12, QED 0.71
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4ncccc4c3)CC1)C2
InChIKey: GLVBZSAHNCOHRU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 403.49, ALogP 2.97, HBA 5, HBD 1, PSA 80.12, QED 0.71
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4cnccc4c3)CC1)C2
InChIKey: YDCCEMINNAHUCT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.49, ALogP 2.97, HBA 5, HBD 1, PSA 80.12, QED 0.71
Compound (SMILES): CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4ccncc4c3)CC1)C2
InChIKey: RZESKAYUIYZXNK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition Assay: Preparation of rhACC1. Two liters of SF9 cells, infected with recombinant baculovirus containing full length human ACC1 cDNA, were suspended in ice-cold lysis buffer (25 mM Tris, pH 7.5; 150 mM NaCl; 10% glycerol; 5 mM imidazole (EMD Bioscience; Gibbstown, N.J.); 2 mM TCEP (BioVectra; Charlottetown, Canada); Benzonase nuclease (10000 U/100 g cell paste; Novagen; Madison, Wis.); EDTA-free protease inhibitor cocktail (1 tab/50 mL; Roche Diagnostics; Mannheim, Germany). Cells were lysed by 3 cycles of freeze-thaw and centrifuged at 40,000xg for 40 minutes (4 C.). Supernatant was directly loaded onto a HisTrap FF crude column (GE Healthcare; Piscataway, N.J.) and eluted with an imidazole gradient up to 0.5 M over 20 column volumes (CV). ACC1-containing fractions were pooled and diluted 1:5 with 25 mM Tris, pH 7.5, 2 mM TCEP, 10% glycerol and direct loaded onto a CaptoQ (GE Healthcare) column and eluted with an NaCl gradient up to 1 M over 20 CV's.
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 403.49, ALogP 2.97, HBA 5, HBD 1, PSA 80.12, QED 0.71