Compound Detail
CHEMBL4740500
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CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4740500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSBOJNUSWOKMOL-UDOKEBQUSA-M |
| Parent Compound | CHEMBL4802377 |
| Active Moiety | CHEMBL4802377 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
543.8
MW (Da)
3.00
ALogP
6
HBA
5
HBD
144.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 600.0 | nM | 6.22 | Agonist activity at glutathione transferase-tagged human FXR-LBD using biotinyla... | 27652492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27652492 | 10.1021/acs.jmedchem.6b01126 | Bile acid receptor | 2 |
| 27652492 | 10.1021/acs.jmedchem.6b01126 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine