Compound Detail
CHEMBL261826
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C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL261826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JREONYNGJLEEDW-HRNQFXIGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.7
MW (Da)
5.70
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.63 | 5.63 | 2360.0 | 1 |
| Bile acid receptor CHEMBL2047 | EC50 | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 2360.0 | nM | 5.63 | Agonist activity at human TGR5 expressed in CHO cells by luciferase assay | 18307294 |
| Bile acid receptor | EC50 | = | 10600.0 | nM | 4.97 | Agonist activity at human FXR expressed in COS1 cells by luciferase assay | 18307294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18307294 | 10.1021/jm7015864 | G-protein coupled bile acid receptor 1 | 2 |
| 18307294 | 10.1021/jm7015864 | Bile acid receptor | 2 |
| 18307294 | 10.1021/jm7015864 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine