Compound Detail
CHEMBL3138093
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COc1ccc(COC(=O)NCC[C@@H](C)C2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
Basic Information
| ChEMBL ID | CHEMBL3138093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYYDNGKWGMROON-XUHZKDRVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
527.8
MW (Da)
5.94
ALogP
5
HBA
3
HBD
88.0
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.83 | 5.83 | 1480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 1480.0 | nM | 5.83 | Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET ba... | 16821780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821780 | 10.1021/jm060294k | Bile acid receptor | 3 |
Data from ChEMBL 36 via Core Engine