Compound Detail
CHEMBL1237061
PITAVASTATIN CALCIUM 💊 Approved Drug
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💊 Approved Drug
O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2]
Basic Information
| ChEMBL ID | CHEMBL1237061 |
| Name | PITAVASTATIN CALCIUM |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | RHGYHLPFVJEAOC-FFNUKLMVSA-L |
| Therapeutic | ✓ Yes |
| Parent Compound | CHEMBL1201753 |
| Active Moiety | CHEMBL1201753 |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
17
Publications
5
Known Names
6
Indications
1
Mechanisms
Molecular Properties
421.5
MW (Da)
4.52
ALogP
4
HBA
3
HBD
90.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2009 |
| 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
Dyslipidemias Hypercholesterolemia Hyperlipidemias Hyperlipoproteinemia Type II Lipid Metabolism Disorders Glioblastoma
Activity Summary
EC50 4 meas. best 6.52
IC50 2 meas. best 5.05
Kd 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BJ CHEMBL614358 | EC50 | 6.52 | 6.05 | 299.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 6.45 | 6.45 | 353.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 4.98 | 4.98 | 10550.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Kd | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BJ | EC50 | = | 299.0 | nM | 6.52 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | EC50 | = | 353.0 | nM | 6.45 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 559.0 | nM | 6.25 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 4209.0 | nM | 5.38 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of HMG CoA reductase by spectrophotometry | 19879766 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 10550.0 | nM | 4.98 | Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins | 17851082 |
| Retinoic acid receptor RXR-alpha | Kd | = | 13300.0 | nM | 4.88 | Binding affinity to RXRalpha-LBD (unknown origin) measured up to 120 sec by surf... | 28089347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28089347 | 10.1016/j.bmcl.2016.12.058 | Retinoic acid receptor RXR-alpha | 3 |
| 28089347 | 10.1016/j.bmcl.2016.12.058 | Retinoic acid receptor gamma | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4513141 | HEK293 | 1 |
| 17851082 | 10.1016/j.bmc.2007.08.044 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| - | 10.6019/CHEMBL4513141 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513141 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513141 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513141 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513141 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513141 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513141 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.1101/2020.04.03.023846 | SARS-CoV-2 | 1 |
| 28089347 | 10.1016/j.bmcl.2016.12.058 | Nuclear receptor subfamily 4immunitygroup A member 1 | 1 |
| 19879766 | 10.1016/j.bmc.2009.10.021 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine