Compound Detail
CHEMBL468632
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CC(C)c1nc(Nc2cc(C(=O)[O-])nn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL468632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWMSNGPGTLBKQK-GMXCBYEPSA-M |
| Parent Compound | CHEMBL468754 |
| Active Moiety | CHEMBL468754 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
3.18
ALogP
9
HBA
5
HBD
170.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Hepatocyte CHEMBL613362 | IC50 | 7.86 | 7.86 | 13.7 | 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 | = | 0.9 | nM | 9.05 | Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-... | 18412317 |
| Hepatocyte | IC50 | = | 13.7 | nM | 7.86 | Inhibition of cholesterol synthesis in rat hepatocytes assessed as incorporation... | 18412317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18412317 | 10.1021/jm800001n | L6 | 2 |
| 18412317 | 10.1021/jm800001n | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 18412317 | 10.1021/jm800001n | Hepatocyte | 1 |
| 18412317 | 10.1021/jm800001n | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine