Compound Detail
CHEMBL96953
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CCc1c(-c2ccccc2)nc(C(C)C)c(COP(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL96953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXWJFWZOTHOVLF-GHVWMZMZSA-L |
| Parent Compound | CHEMBL1205442 |
| Active Moiety | CHEMBL1205442 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
5.78
ALogP
5
HBA
3
HBD
117.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 8.6 | 8.6 | 2.5 | 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 | = | 2.5 | nM | 8.6 | The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase... | 1895299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1895299 | 10.1021/jm00113a019 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
Data from ChEMBL 36 via Core Engine