Compound Detail
CHEMBL4793377
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COCCOCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
Basic Information
| ChEMBL ID | CHEMBL4793377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGVIYGVVOOCNSC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
5.03
ALogP
9
HBA
0
HBD
103.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.09 | 7.09 | 81.5 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 6.68 | 6.68 | 211.0 | 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 | = | 81.5 | nM | 7.09 | Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven ... | 32682201 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 211.0 | nM | 6.68 | Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven ... | 32682201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32682201 | 10.1016/j.ejmech.2020.112619 | G-protein coupled bile acid receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine