Compound Detail
CHEMBL3138092
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C[C@H](CCNC(=O)OC/C=C/c1ccccc1)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3138092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSHFDEXMEUXQFY-JZRDJVCKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.8
MW (Da)
6.44
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.23 | 6.14 | 590.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 590.0 | nM | 6.23 | Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET ba... | 16821780 |
| Bile acid receptor | EC50 | = | 900.0 | nM | 6.05 | Agonist activity at human GST-fused FXR LBD assessed as coactivator interaction ... | 21459580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21459580 | 10.1016/j.bmc.2011.03.004 | Bile acid receptor | 11 |
| 16821780 | 10.1021/jm060294k | Bile acid receptor | 3 |
| 21459580 | 10.1016/j.bmc.2011.03.004 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine