Compound Detail
CHEMBL133434
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CC(=O)[C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1C2=CCC2C(C)(C)[C@@H](O)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL133434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZMAIPFWPZZKSY-MBDGPJGJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.8
MW (Da)
7.98
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Lanosterol 14-alpha demethylase CHEMBL4981 | IC50 | 5.57 | 5.305 | 2700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of HMG-coA Reductase enzyme in chinese hamster ovary cells | 8426367 |
| Lanosterol 14-alpha demethylase | IC50 | = | 2700.0 | nM | 5.57 | Inhibition rat liver microsome cytochrome P450DM | 8426367 |
| Lanosterol 14-alpha demethylase | IC50 | = | 9100.0 | nM | 5.04 | Inhibition rat liver microsome cytochrome P450DM | 8426367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8426367 | 10.1021/jm00055a012 | Lanosterol 14-alpha demethylase | 2 |
| 8426367 | 10.1021/jm00055a012 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
Data from ChEMBL 36 via Core Engine