Compound Detail
CHEMBL1487
ATORVASTATIN 💊 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
Basic Information
| ChEMBL ID | CHEMBL1487 |
| Name | ATORVASTATIN |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | XUKUURHRXDUEBC-KAYWLYCHSA-N |
| Therapeutic | ✓ Yes |
17
Targets
87
Activities
2
Assay Types
13
PK Parameters
20
Publications
9
Known Names
20
Indications
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 |
Indications
Cardiovascular Diseases Acute Chest Syndrome Acute Coronary Syndrome Alzheimer Disease Atherosclerosis Atrial Fibrillation Bicuspid Aortic Valve Disease Breast Neoplasms Breast Neoplasms Cardiomyopathy, Hypertrophic Cognitive Dysfunction Coronary Artery Disease Coronary Disease Diabetes Mellitus Diabetes Mellitus, Type 2 Edema, Cardiac Graves Ophthalmopathy Hematoma, Subdural, Intracranial HIV Infections HIV Infections
ATC Classification
C10AA05
atorvastatin
Level 1: CARDIOVASCULAR SYSTEM
Level 2: LIPID MODIFYING AGENTS
Activity Summary
IC50 86 meas. best 9.64
Ki 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 9.64 | 8.4225 | 0.2 | 4 |
| Plasmodium falciparum CHEMBL364 | IC50 | 9.15 | 5.4765 | 0.7 | 51 |
| Hepatocyte CHEMBL613362 | IC50 | 9.0 | 8.8 | 1.0 | 2 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.42 | 8.175 | 3.8 | 4 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| L6 CHEMBL614793 | IC50 | 7.11 | 6.98 | 78.0 | 2 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 6.22 | 6.04 | 600.0 | 3 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3593154 | IC50 | 6.03 | 5.0033 | 930.0 | 3 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Rho-related GTP-binding protein RhoC CHEMBL5465545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.05 | 4.965 | 8900.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.95 | 4.94 | 11148.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 4.85 | 4.845 | 14151.0 | 2 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 4.65 | 4.65 | 22547.0 | 2 |
| Hs68 CHEMBL614578 | IC50 | 4.64 | 4.64 | 22700.0 | 1 |
| MEF CHEMBL614342 | IC50 | 4.51 | 4.51 | 30700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.000127 | mL.min-1.g-1 | Homo sapiens |
| CL | - | - | Homo sapiens |
| CL | 459.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 113.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 0.127 | uL/min | Homo sapiens |
| CL | 34.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.9 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 5.03 | nM | Homo sapiens |
| F | 14.0 | % | Homo sapiens |
| Fu | 0.04 | - | Rattus norvegicus |
| Fu | 0.04 | - | Rattus norvegicus |
| Fu | 0.00048 | - | Rattus norvegicus |
| Fu | 0.000478 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine