Compound Detail
CHEMBL4468145
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4468145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIVQQZVHIVNQFH-XJZYBRFWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
420.7
MW (Da)
5.41
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase CHEMBL4523494 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of CYP8B1 in human liver microsomes using D7-7alpha-hydroxy-4-cholest... | - |
Data from ChEMBL 36 via Core Engine