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Compound Detail

CHEMBL1496

ROSUVASTATIN
💊 Approved Drug
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💊 Approved Drug
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1496
Name ROSUVASTATIN
Phase Approved
Structure Type MOL
InChI Key BPRHUIZQVSMCRT-VEUZHWNKSA-N
Therapeutic ✓ Yes

Known Names

Creston Rosuvastatin Rosuvastatina Rosuvastatine X-plended ZD-4522 ZD4522
8
Targets
35
Activities
3
Assay Types
28
PK Parameters
20
Publications
7
Known Names
20
Indications

Molecular Properties

481.6
MW (Da)
2.40
ALogP
7
HBA
3
HBD
140.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2003
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral
USAN Stem -stat-
USAN Year 2000

Extended Properties

Molecular Formula C22H28FN3O6S
MW 481.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.17

Indications

Cardiovascular Diseases Acute Coronary Syndrome Anti-Neutrophil Cytoplasmic Antibody-Associated Vasculitis Aortic Valve Stenosis Atherosclerosis Cardiomyopathy, Dilated Colorectal Neoplasms Coronary Artery Disease Coronary Disease Heart Failure Heart Failure Hip Fractures HIV Infections HIV Infections Hypercholesterolemia Hyperlipidemias Hyperlipoproteinemia Type II Hyperlipoproteinemia Type II Hyperlipoproteinemia Type III Hypertension

ATC Classification

C10AA07
rosuvastatin
Level 1: CARDIOVASCULAR SYSTEM
Level 2: LIPID MODIFYING AGENTS

Activity Summary

IC50 31 meas. best 9.64
Kd 2 meas. best 7.77
Ki 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.64 8.12 0.2 2
Hepatocyte
CHEMBL613362
 IC50 9.64 9.5257 0.2 7
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL402
 Ki 9.05 6.6 0.9 2
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL3247
 IC50 8.68 8.4971 2.1 7
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL402
 IC50 8.51 8.37 3.1 4
Liver microsomes
CHEMBL613694
 IC50 8.44 8.44 3.6 1
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL402
 Kd 7.77 7.77 17.0 1
L6
CHEMBL614793
 IC50 7.19 6.5643 65.0 7
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta
CHEMBL3860
 Kd 5.9 5.9 1250.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.1 4.1 80000.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 11.0 mL.min-1.kg-1 Homo sapiens
CL 7.7 mL.min-1.kg-1 Homo sapiens
CL 11.0 mL.min-1.kg-1 Homo sapiens
CL 11.0 mL.min-1.kg-1 Homo sapiens
CL 1657.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 3.3 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 2.505 mL.min-1.kg-1 Rattus norvegicus
CL 24.17 mL.min-1.kg-1 Rattus norvegicus
CL 1.86 mL.min-1.kg-1 Rattus norvegicus
CL 46.58 mL.min-1.kg-1 Rattus norvegicus
CL 0.86 mL.min-1.kg-1 Homo sapiens
CL 28.4 mL.min-1.kg-1 Rattus norvegicus
CL 27.9 mL.min-1.kg-1 Macaca fascicularis
CL 6.8 mL.min-1.kg-1 Homo sapiens
Cmax 75.0 nM Homo sapiens
Cmax 9.511 nM Homo sapiens
Fu 0.12 - Homo sapiens
Fu 0.12 - Homo sapiens
Fu 0.06 - Rattus norvegicus
Fu 0.17 - Rattus norvegicus
Fu - - Canis lupus familiaris
Fu 0.17 - Homo sapiens
Fu 0.035 - Rattus norvegicus
Fu 0.000421 - Rattus norvegicus
Fu 0.00155 - Macaca fascicularis
Fu 0.00158 - Homo sapiens
MRT 2.6 hr Homo sapiens
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.23 nM 9.64 Inhibition of cholesterol synthesis in rat hepatocytes 17764936
Hepatocyte IC50 = 0.23 nM 9.64 Inhibition of cholesterol synthesis in rat liver hepatocytes after 4 hrs 17560788
Hepatocyte IC50 = 0.23 nM 9.64 Inhibition of cholesterol synthesis in rat hepatocytes 18540668
Hepatocyte IC50 = 0.27 nM 9.57 Inhibition of cholesterol synthesis in rat hepatocyte 17574412
Hepatocyte IC50 = 0.27 nM 9.57 Inhibition of cholesterol synthesis in rat hepatocyte 18155906
Hepatocyte IC50 = 0.3 nM 9.52 Inhibition of cholesterol synthesis in rat hepatocytes 18072721
Hepatocyte IC50 = 0.3 nM 9.52 Inhibition of cholesterol synthesis in rat hepatocytes assessed as reduction of ... 21183342
Hepatocyte IC50 = 0.6 nM 9.22 Inhibition of cholesterol synthesis in rat hepatocytes assessed as incorporation... 18412317
3-hydroxy-3-methylglutaryl-coenzyme A reductase Ki = 0.9 nM 9.05 Inhibitory constant against HMG-CoA reductase 15686898
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 2.1 nM 8.68 Inhibition of HMG-CoA reductase in rat liver microsomes 17764936
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 3.1 nM 8.51 Inhibition of HMG-CoA reductase 17574412
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 3.1 nM 8.51 Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes 18072721
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 3.1 nM 8.51 Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-... 18412317
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 3.1 nM 8.51 Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14... 21183342
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 3.6 nM 8.44 Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholest... 17560788
Liver microsomes IC50 = 3.6 nM 8.44 Inhibition of cholesterol synthesis in rat liver microsomes 18540668
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 3.7 nM 8.43 Inhibition of rat microsomal HMGCoA reductase 18155906
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 4.0 nM 8.4 Reductase Assay : The following procedure was followed using a HMG-CoA Reductase... -
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 4.0 nM 8.4 Reductase Assay: All assays were carried out in a reaction buffer containing 100... -
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 5.0 nM 8.3 Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase 15686906

Literature References

PubMed DOI Target Context # Activities
- 10.5281/zenodo.13943903 ADMET 89
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
32985885 10.1021/acs.jmedchem.0c01033 ADMET 11
21051535 10.1124/dmd.110.034629 ADMET 9
20070106 10.1021/jm901371v Homo sapiens 8
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
19258270 10.1128/aac.01469-08 Plasmodium falciparum 6
- 10.1039/C6MD00235H Solute carrier organic anion transporter family member 2B1 6
21183342 10.1016/j.bmcl.2010.11.103 Hepatocyte 5
20926619 10.1124/dmd.110.034298 Solute carrier organic anion transporter family member 1B3 5
18412317 10.1021/jm800001n Cavia porcellus 5
21183342 10.1016/j.bmcl.2010.11.103 Plasma 4
18426954 10.1124/dmd.108.020479 ADMET 4
22196621 10.1021/jm2014887 Hepatocyte 4
22190695 10.1124/dmd.111.042101 Hepatocyte 4
37468498 10.1038/s41467-023-40064-9 Glucocorticoid receptor 3
20014752 10.1021/tx900326k Hepatotoxicity 3
18412317 10.1021/jm800001n Rattus norvegicus 3
24239482 10.1016/j.bmcl.2013.10.057 ADMET 3

Data from ChEMBL 36 via Core Engine