Compound Detail
CHEMBL393220
ATORVASTATIN CALCIUM 💊 Approved Drug
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💊 Approved Drug
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
Basic Information
| ChEMBL ID | CHEMBL393220 |
| Name | ATORVASTATIN CALCIUM |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | FQCKMBLVYCEXJB-MNSAWQCASA-L |
| Therapeutic | ✓ Yes |
| Parent Compound | CHEMBL1487 |
| Active Moiety | CHEMBL1487 |
13
Targets
23
Activities
2
Assay Types
1
PK Parameters
20
Publications
16
Known Names
20
Indications
1
Mechanisms
Molecular Properties
558.6
MW (Da)
6.31
ALogP
5
HBA
4
HBD
111.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1996 |
| 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
Angina Pectoris Coronary Artery Disease Dyslipidemias Heart Failure Heart Failure Hypercholesterolemia Hyperlipidemias Hyperlipoproteinemia Type II Hypertension Myocardial Infarction Myocardial Infarction Stroke Cardiovascular Diseases Diabetes Mellitus, Type 1 Diabetes Mellitus, Type 2 Hyperlipidemia, Familial Combined Lipid Metabolism Disorders Non-ST Elevated Myocardial Infarction Renal Insufficiency, Chronic ST Elevation Myocardial Infarction
Activity Summary
IC50 21 meas. best 6.09
Ki 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | Ki | 6.35 | 6.35 | 450.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 6.09 | 6.09 | 812.8 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.92 | 5.325 | 1200.0 | 4 |
| KB CHEMBL398 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | Ki | 5.59 | 5.59 | 2580.0 | 1 |
| Solute carrier organic anion transporter family member 1B3 CHEMBL1743121 | IC50 | 5.47 | 5.47 | 3388.4 | 1 |
| HeLa CHEMBL399 | IC50 | 5.38 | 5.38 | 4220.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.32 | 5.2167 | 4800.0 | 6 |
| Unchecked CHEMBL612545 | IC50 | 5.32 | 5.32 | 4788.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 4.88 | 4.88 | 13220.0 | 1 |
| ATP-binding cassette sub-family C member 3 CHEMBL5918 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 4.73 | 4.73 | 18700.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.69 | 4.69 | 20300.0 | 1 |
| ATP-binding cassette sub-family C member 4 CHEMBL1743128 | IC50 | 4.05 | 4.05 | 88500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 154.19 | ng.hr.mL-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine