Compound Detail
CHEMBL3138428
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C[C@H](CCNC(=O)OCc1cccs1)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 | CHEMBL3138428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NITYSNRVTQYRGD-DFTZWSSJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
503.8
MW (Da)
5.99
ALogP
5
HBA
3
HBD
78.8
PSA (Ų)
0.45
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 410.0 | nM | 6.39 | 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