Compound Detail
CHEMBL3349825
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CCC(C)(C)C(=O)O[C@@H]1C2C(=C[C@H](C)[C@H]1[C@@H](O)c1ccccc1)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1
Basic Information
| ChEMBL ID | CHEMBL3349825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHXNCOYBROLLOS-YHLAKTARSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
5.55
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.43
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 7.71 | 7.71 | 19.7 | 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 | = | 19.7 | nM | 7.71 | The compound was tested in vitro for inhibitory activity against HMG-CoA reducta... | 1433193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1433193 | 10.1021/jm00099a009 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
| 1433193 | 10.1021/jm00099a009 | Rattus norvegicus | 1 |
| 1433193 | 10.1021/jm00099a009 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine