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

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ChEMBL ligand: CHEMBL1064 (C10AA01, Flolipid, Lacersa, MK-0733, MK-733, NSC-758706, Ranzolont, Simvador, Simvastatin, Simvastatin hydroxy acid, Synvinolin, Zocor, Zocor heart-pro)
  • 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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  • Nuclear receptor related 1/Nuclear receptor subfamily 4 group A member 2 in Human [ChEMBL: CHEMBL5002] [GtoPdb: 630] [UniProtKB: P43354]
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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]
ChEMBL Inhibition of rat liver HMG-CoA reductase pre incubated for 5 mins followed by substrate addition using NADPH as substrate by scintillation counter analysis B 9.05 pIC50 0.9 nM IC50 Bioorg Med Chem Lett (2018) 28: 3283-3289 [PMID:30243589]
GtoPdb Inhibition of HMG-CoA reductase - 9.05 pIC50 0.9 nM IC50 J Med Chem (1986) 29: 849-52 [PMID:3634830]
Nuclear receptor related 1/Nuclear receptor subfamily 4 group A member 2 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5002] [GtoPdb: 630] [UniProtKB: P43354]
ChEMBL Agonist activity at human Nurr1 measured by Gal4-Nurr1 hybrid reporter gene assay B 5.29 pEC50 5100 nM EC50 J Med Chem (2022) 65: 9548-9563 [PMID:35797147]
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 34:

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR. (2024). The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res., 52(D1). DOI: 10.1093/nar/gkad1004. [EPMCID:10767899] [PMID:37933841]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]