Compound Detail
CHEMBL3138184
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CCC[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]2[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3138184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBWIQESKAAPFPL-VZEOLMJCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
434.7
MW (Da)
5.50
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.96 | 5.96 | 1110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 1110.0 | nM | 5.96 | Binding affinity for Farnesoid X Receptor (FXR) | 12749886 |
| Bile acid receptor | EC50 | = | 1110.0 | nM | 5.96 | Effective concentration against Farnesoid X receptor (FXR) | 12166927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12166927 | 10.1021/jm025529g | Bile acid receptor | 2 |
| 12749886 | 10.1016/s0960-894x(03)00281-6 | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine