Compound Detail
CHEMBL218308
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO[C@@H]1OCC2=CCC3[C@]4(C)CCC5C(C)(C)CCC[C@]5(C)C4C[C@@H](O)[C@]3(C)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL218308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIJAKZXAJWXIHK-QWABTNDYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
402.6
MW (Da)
5.57
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.58
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 4.61 | 4.61 | 24800.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.06 | 4.06 | 86900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 24800.0 | nM | 4.61 | Antagonist activity against FXR assessed as transactivation of luciferase report... | 16905319 |
| ADMET | IC50 | = | 86900.0 | nM | 4.06 | 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