Compound Detail
CHEMBL239239
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O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3cc(Sc4ccccc4)c(Sc4ccccc4)cc3c2Sc2ccccc2)O1
Basic Information
| ChEMBL ID | CHEMBL239239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDNBIIPMBIHBGR-BYINGSIPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
593.8
MW (Da)
8.77
ALogP
7
HBA
1
HBD
59.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 4.49 | 4.49 | 32550.0 | 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 | = | 32550.0 | nM | 4.49 | Inhibition of Holtzman-Sprague-Dawley rat liver HMG CoA reductase after 30 mins | 17851082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17851082 | 10.1016/j.bmc.2007.08.044 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine