Compound Detail
CHEMBL5435161
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CC[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5435161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEXQWYGOKQWIGM-YZGZBPNOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
4.23
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 4.8 | 4.8 | 16000.0 | 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 | = | 16000.0 | nM | 4.8 | 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