Compound Detail
CHEMBL101826
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O=C(O)C[C@H](O)CP(=O)(O)C#CC1=C(c2ccc(F)cc2)c2ccccc2C12CCCCC2
Basic Information
| ChEMBL ID | CHEMBL101826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKHWVBUSZXDFOQ-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
4.91
ALogP
3
HBA
3
HBD
94.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.52 | 8.52 | 3.0 | 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 | = | 3.0 | nM | 8.52 | Inhibition of rat microsomal HMG-CoA reductase activity by 50% | 2231594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2231594 | 10.1021/jm00173a007 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine