Compound Detail
CHEMBL326894
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CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CCC([C@H](C)C[C@@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL326894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEMHFBBEKZCMAP-NJQIKHQVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
532.8
MW (Da)
5.67
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.43
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 4.07 | 4.07 | 85000.0 | 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 | = | 650.0 | nM | 6.19 | Tested for inhibition of rat liver microsomal HMG-CoA reductase | 7932551 |
| HepG2 | IC50 | = | 16100.0 | nM | 4.79 | Tested for inhibition of cholesterol biosynthesis in HEP G2 cells | 7932551 |
| Oryctolagus cuniculus | IC50 | = | 85000.0 | nM | 4.07 | Tested for inhibition of Na+ -dependent [3H]taurocholate uptake into rabbit ilea... | 7932551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932551 | 10.1021/jm00046a007 | Oryctolagus cuniculus | 3 |
| 7932551 | 10.1021/jm00046a007 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 7932551 | 10.1021/jm00046a007 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine