Compound Detail
CHEMBL175236
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CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
Basic Information
| ChEMBL ID | CHEMBL175236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXZBFUBRYYVRQJ-AXHZAXLDSA-M |
| Parent Compound | CHEMBL1201373 |
| Active Moiety | CHEMBL1201373 |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
3.72
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.4 | 8.145 | 4.0 | 2 |
| HES CHEMBL614662 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.84 | 6.84 | 146.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of rat microsomal HMG-CoA reductase activity by 50% | 2231594 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 13.0 | nM | 7.89 | Inhibitory activity against HMG-CoA reductase from rat liver microsomal preparat... | 1527791 |
| HES | IC50 | = | 17.0 | nM | 7.77 | Concentration required to inhibit HMG-CoA reductase by 50% was determined in HES... | 1527791 |
| Homo sapiens | IC50 | = | 19.0 | nM | 7.72 | Compound was tested for 50% inhibition of cholesterol synthesis in human skin fi... | 2231594 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 29.0 | nM | 7.54 | Concentration required to inhibit HMG-CoA reductase by 50% was determined in Hep... | 1527791 |
| Rattus norvegicus | IC50 | = | 146.0 | nM | 6.84 | Compound was tested for 50% inhibition of cholesterol synthesis in isolated rat ... | 2231594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231594 | 10.1021/jm00173a007 | Rattus norvegicus | 3 |
| 1527791 | 10.1021/jm00096a015 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
| 1527791 | 10.1021/jm00096a015 | HES | 1 |
| 2231594 | 10.1021/jm00173a007 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 2231594 | 10.1021/jm00173a007 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine