Compound Detail
CHEMBL3138037
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C[C@@H](C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL3138037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPSHXEXQGICLQN-OKCJTSGISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
408.6
MW (Da)
3.45
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 4.48 | 4.48 | 33180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 33180.0 | nM | 4.48 | Binding affinity for human Farnesoid X receptor in FRET assay | 15317466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15317466 | 10.1021/jm049904b | Bile acid receptor | 2 |
Data from ChEMBL 36 via Core Engine