Compound Detail
CHEMBL5416586
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C=CC[C@@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5416586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYOYQKGWXDJQMQ-TVOMGIAASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
4.25
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.4 | 5.4 | 4000.0 | 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 | = | 4000.0 | nM | 5.4 | Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP le... | 37813065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37813065 | 10.1016/j.ejmech.2023.115851 | G-protein coupled bile acid receptor 1 | 2 |
| 37813065 | 10.1016/j.ejmech.2023.115851 | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine