Compound Detail
CHEMBL3401353
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CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3401353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSZUVMCPJMHLOH-DFVHWATJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
6.14
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 6.12 | 6.12 | 750.0 | 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 | = | 750.0 | nM | 6.12 | Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase ... | 25735208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25735208 | 10.1016/j.bmc.2015.01.048 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine