Compound Detail
CHEMBL571735
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C=C(C)C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(=C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL571735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSGABLOYCPJMBD-AOCWAKDNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
510.8
MW (Da)
8.43
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.2 | 5.2 | 6270.0 | 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 | = | 6270.0 | nM | 5.2 | Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporte... | 19911773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19911773 | 10.1021/jm900872z | G-protein coupled bile acid receptor 1 | 2 |
| 19911773 | 10.1021/jm900872z | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine