simvastatin [Ligand Id: 2955] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL1064 (MK-0733, MK-733, Zocor Heart-Pro, Ranzolont, C10AA01, Flolipid, Lacersa, Zocor, Simvastatin hydroxy acid, Simvastatin, Synvinolin, Simvador)
  • 3-hydroxy-3-methylglutaryl-coenzyme A reductase in Schizosaccharomyces pombe 972h- [ChEMBL: CHEMBL1163121] [UniProtKB: Q10283]
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  • Acetylcholinesterase in Electrophorus electricus [ChEMBL: CHEMBL4078] [UniProtKB: O42275]
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  • ABCC2/Canalicular multispecific organic anion transporter 1 in Human [ChEMBL: CHEMBL5748] [GtoPdb: 780] [UniProtKB: Q92887]
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  • hydroxymethylglutaryl-CoA reductase/HMG-CoA reductase in Human [ChEMBL: CHEMBL402] [GtoPdb: 639] [UniProtKB: P04035]
  • hydroxymethylglutaryl-CoA reductase/HMG-CoA reductase in Rat [ChEMBL: CHEMBL3247] [GtoPdb: 639] [UniProtKB: P51639]
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  • OATP1B1/Solute carrier organic anion transporter family member 1B1 in Human [ChEMBL: CHEMBL1697668] [GtoPdb: 1220] [UniProtKB: Q9Y6L6]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
3-hydroxy-3-methylglutaryl-coenzyme A reductase in Schizosaccharomyces pombe 972h- (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1163121] [UniProtKB: Q10283]
ChEMBL Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry B 4.02 pIC50 95200 nM IC50 Bioorg. Med. Chem. (2010) 18: 4238-4248 [PMID:20576575]
Acetylcholinesterase in Electrophorus electricus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4078] [UniProtKB: O42275]
ChEMBL Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) assessed as inhibition of ATCh hydrolysis by Ellman method B 5.74 pKi 1800 nM Ki Med Chem Res (2005) 14: 297-308
ABCC2/Canalicular multispecific organic anion transporter 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5748] [GtoPdb: 780] [UniProtKB: Q92887]
ChEMBL TP_TRANSPORTER: inhibition of calcein-AM efflux in MRP2-expressing MDCK cells F 4.6 pIC50 25000 nM IC50 Drug Metab. Dispos. (2005) 33: 537-546 [PMID:15616150]
Cholinesterase in Equus caballus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5763] [UniProtKB: P81908]
ChEMBL Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed as inhibition of BTCh hydrolysis by Ellman method B 5.3 pKi 5011.87 nM Ki Med Chem Res (2005) 14: 297-308
ChEMBL Inhibition of Equus caballus (horse) serum butyrylcholinesterase (BChE) assessed as inhibition of BTCh hydrolysis by Ellman method B 6.12 pKi 750 nM Ki Med Chem Res (2005) 14: 297-308
hydroxymethylglutaryl-CoA reductase/HMG-CoA reductase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL402] [GtoPdb: 639] [UniProtKB: P04035]
ChEMBL Inhibitory constant against HMG-CoA reductase with alpha asarone B 4.17 pKi 68000 nM Ki Bioorg. Med. Chem. Lett. (2005) 15: 989-994 [PMID:15686898]
ChEMBL Inhibitory constant against HMG-CoA reductase B 8.59 pKi 2.6 nM Ki Bioorg. Med. Chem. Lett. (2005) 15: 989-994 [PMID:15686898]
ChEMBL Inhibition of human HMG-CoA reductase activity using NADPH by spectrophotometrically B 5.21 pIC50 6110 nM IC50 Bioorg. Med. Chem. (2014) 22: 5871-5882 [PMID:25311563]
ChEMBL Inhibition of HMGCoA reductase B 7.31 pIC50 49 nM IC50 Bioorg. Med. Chem. Lett. (2007) 17: 4531-4537 [PMID:17574411]
ChEMBL Inhibition of HMG-CoA reductase B 7.31 pIC50 49 nM IC50 Bioorg. Med. Chem. Lett. (2007) 17: 4538-4544 [PMID:17574412]
ChEMBL Inhibition of human HMG-CoA reductase after 30 mins B 7.4 pIC50 39.81 nM IC50 Bioorg. Med. Chem. (2014) 22: 5871-5882 [PMID:25311563]
GtoPdb In vitro inhibition of HMG-CoA reductase - 7.92 pIC50 12.1 nM IC50 J. Med. Chem. (1992) 35: 3813-21 [PMID:1433193]
ChEMBL Inhibitory concentration against HMG-CoA reductase B 7.95 pIC50 11.2 nM IC50 Bioorg. Med. Chem. Lett. (2005) 15: 989-994 [PMID:15686898]
ChEMBL Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase B 7.96 pIC50 11 nM IC50 Bioorg. Med. Chem. Lett. (2005) 15: 1027-1032 [PMID:15686906]
GtoPdb - - 7.96 pIC50 11 nM IC50 Science (2001) 292: 1160-4 [PMID:11349148]
ChEMBL DRUGMATRIX: HMG-CoA Reductase enzyme inhibition (substrate: [14C]HMG-CoA) B 8.47 pIC50 3.39 nM IC50 DrugMatrix in vitro pharmacology data
ChEMBL Inhibition of HMG-CoA reductase (unknown origin) using [14C]-HMG-CoA as substrate after 5 mins in presence of NADPH B 9.05 pIC50 0.9 nM IC50 J Med Chem (2018) 61: 2166-2210 [PMID:28850227]
hydroxymethylglutaryl-CoA reductase/HMG-CoA reductase in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3247] [GtoPdb: 639] [UniProtKB: P51639]
GtoPdb In vitro inhibition of cellular cholesterol synthesis - 6.82 pIC50 150 nM IC50 Bioorg. Med. Chem. Lett. (2007) 17: 4538-44 [PMID:17574412]
GtoPdb In vitro inhibition of HMG-CoA reductase - 7.31 pIC50 49 nM IC50 Bioorg. Med. Chem. Lett. (2007) 17: 4538-44 [PMID:17574412]
ChEMBL Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins B 7.74 pIC50 18 nM IC50 Bioorg. Med. Chem. (2007) 15: 5576-5589 [PMID:17560788]
ChEMBL Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid B 8.37 pIC50 4.3 nM IC50 J. Med. Chem. (2008) 51: 2722-2733 [PMID:18412317]
GtoPdb in vitro inhibition of cholesterol synthesis - 8.56 pIC50 2.74 nM IC50 Am. J. Cardiol. (2001) 87: 28B-32B [PMID:11256847]
GtoPdb In vitro inhibition of cellular cholesterol synthesis - 8.89 pIC50 1.3 nM IC50 Bioorg. Med. Chem. Lett. (2007) 17: 4538-44 [PMID:17574412]
GtoPdb Inhibition of HMG-CoA reductase - 9.05 pIC50 0.9 nM IC50 J. Med. Chem. (1986) 29: 849-52 [PMID:3634830]
ABCB1/P-glycoprotein 1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4302] [GtoPdb: 768] [UniProtKB: P08183]
ChEMBL TP_TRANSPORTER: inhibition of Rhodamine 123 efflux in NIH-3T3-G185 cells F 4.25 pIC50 56800 nM IC50 Biochem. Biophys. Res. Commun. (2001) 289: 580-585 [PMID:11716514]
ChEMBL TP_TRANSPORTER: inhibition of Rhodamine 123 transport in 3T3-G185 cells F 4.34 pIC50 46000 nM IC50 Pharm. Res. (2001) 18: 800-806 [PMID:11474784]
ChEMBL TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cells F 4.58 pIC50 26100 nM IC50 Biochem. Biophys. Res. Commun. (2001) 289: 580-585 [PMID:11716514]
ChEMBL TP_TRANSPORTER: inhibition of calcein-AM efflux in MDR1-expressing MDCK cells F 5 pIC50 10000 nM IC50 Drug Metab. Dispos. (2005) 33: 537-546 [PMID:15616150]
ChEMBL TP_TRANSPORTER: inhibition of Daunorubicin transport in 3T3-G185 cells F 5.05 pIC50 9000 nM IC50 Pharm. Res. (2001) 18: 800-806 [PMID:11474784]
OATP1B1/Solute carrier organic anion transporter family member 1B1 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1697668] [GtoPdb: 1220] [UniProtKB: Q9Y6L6]
ChEMBL TP_TRANSPORTER: inhibition of estradiol-17beta-glucuronide uptake(estradiol-17beta-glucuronide:0.02uM) in OATP1B1-expressing HEK293 cells F 5.01 pIC50 9700 nM IC50 Drug Metab. Dispos. (2005) 33: 537-546 [PMID:15616150]

ChEMBL data shown on this page come from version 27:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, CibriƔn-Uhalte E, Davies M, Dedman N, Karlsson A, MagariƱos MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]