Compound Detail
CHEMBL373765
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CC(=O)OC[C@@]12CCC3C(C)(C)CCC[C@]3(C)C1C[C@@H](OC(C)=O)[C@@]1(C)C2CC=C2CO[C@@H](O)[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL373765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYAKMXYURBKSKR-OOWAXCPLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
5.03
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.49 | 4.49 | 32700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 8100.0 | nM | 5.09 | Antagonist activity against FXR assessed as transactivation of luciferase report... | 16905319 |
| ADMET | IC50 | = | 32700.0 | nM | 4.49 | Cytotoxicity against CV1 cells transfected with human FXR by MTT method | 16905319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16905319 | 10.1016/j.bmcl.2006.07.079 | Bile acid receptor | 1 |
| 16905319 | 10.1016/j.bmcl.2006.07.079 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine