Compound Detail
CHEMBL1744447
ROSUVASTATIN CALCIUM 💊 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-].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-].[Ca+2]
Basic Information
| ChEMBL ID | CHEMBL1744447 |
| Name | ROSUVASTATIN CALCIUM |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | LALFOYNTGMUKGG-BGRFNVSISA-L |
| Therapeutic | ✓ Yes |
| Parent Compound | CHEMBL1496 |
| Active Moiety | CHEMBL1496 |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
14
Publications
19
Known Names
17
Indications
1
Mechanisms
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 |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| HMG-CoA reductase inhibitor | INHIBITOR | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | ✓ | ✓ |
Indications
Atherosclerosis Coronary Artery Disease Hypercholesterolemia Hyperlipidemias Hyperlipoproteinemia Type II Hyperlipoproteinemia Type III Acute Coronary Syndrome Diabetes Mellitus, Type 1 Diabetes Mellitus, Type 2 Heart Failure Hyperlipidemia, Familial Combined Hypertension Hypertriglyceridemia Lipid Metabolism Disorders Diabetes Mellitus Hepatitis B, Chronic Neoplasms
Activity Summary
IC50 3 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 5.04 | 5.04 | 9030.0 | 1 |
| ATP-binding cassette sub-family C member 4 CHEMBL1743128 | IC50 | 4.57 | 4.57 | 26800.0 | 1 |
| ATP-binding cassette sub-family C member 3 CHEMBL5918 | IC50 | 4.23 | 4.23 | 58300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 70.0 | % | Homo sapiens |
| Cmax | 6.0 | nM | Homo sapiens |
| F | 20.0 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 9030.0 | nM | 5.04 | Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins | 17851082 |
| ATP-binding cassette sub-family C member 4 | IC50 | = | 26800.0 | nM | 4.57 | Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as... | 23956101 |
| ATP-binding cassette sub-family C member 3 | IC50 | = | 58300.0 | nM | 4.23 | Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles asse... | 23956101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22855735 | 10.1124/dmd.112.045666 | ADMET | 22 |
| 21447733 | 10.1124/dmd.111.038075 | ADMET | 15 |
| 22855735 | 10.1124/dmd.112.045666 | MDCK | 6 |
| 22855735 | 10.1124/dmd.112.045666 | Homo sapiens | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 17851082 | 10.1016/j.bmc.2007.08.044 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 22855735 | 10.1124/dmd.112.045666 | No relevant target | 1 |
| 28089347 | 10.1016/j.bmcl.2016.12.058 | Retinoic acid receptor RXR-alpha | 1 |
| 23956101 | 10.1093/toxsci/kft176 | Bile salt export pump | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 2 | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 3 | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 4 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine