Compound Detail
CHEMBL405879
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CCC[C@H]1C[C@@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12
Basic Information
| ChEMBL ID | CHEMBL405879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYYLZWZALJWCBH-HRNQFXIGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
402.7
MW (Da)
7.56
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 6.11 | 6.11 | 780.0 | 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 | = | 780.0 | nM | 6.11 | Agonist activity at human TGR5 expressed in CHO 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 | Unchecked | 1 |
| 18307294 | 10.1021/jm7015864 | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine