Compound Detail
CHEMBL133834
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CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C(C)O)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL133834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOQKRCLAJMWJDG-ZHLGQSRNSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.8
MW (Da)
7.78
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase CHEMBL4981 | IC50 | 6.52 | 6.33 | 300.0 | 4 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 5.82 | 5.67 | 1500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase | IC50 | = | 300.0 | nM | 6.52 | Inhibition rat liver microsome cytochrome P450DM | 8426367 |
| Lanosterol 14-alpha demethylase | IC50 | = | 300.0 | nM | 6.52 | Inhibition rat liver microsome cytochrome P450DM | 8426367 |
| Lanosterol 14-alpha demethylase | IC50 | = | 330.0 | nM | 6.48 | Inhibition rat liver microsome cytochrome P450DM | 8426367 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of HMG-coA Reductase enzyme in chinese hamster ovary cells | 8426367 |
| Lanosterol 14-alpha demethylase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition rat liver microsome cytochrome P450DM | 8426367 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of HMG-coA Reductase enzyme in chinese hamster ovary cells | 8426367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8426367 | 10.1021/jm00055a012 | Lanosterol 14-alpha demethylase | 4 |
| 8426367 | 10.1021/jm00055a012 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 4 |
Data from ChEMBL 36 via Core Engine