Compound Detail
CHEMBL5594612
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COc1cc(-n2c(N(C)c3ccc(OC)c(OC)c3)cnc2SCc2c(F)cc(OCCCS(=O)(=O)O)cc2F)ccc1F.N
Basic Information
| ChEMBL ID | CHEMBL5594612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQOOIHQLWXWJMD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6068877 |
| Active Moiety | CHEMBL6068877 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
653.7
MW (Da)
6.03
ALogP
10
HBA
1
HBD
112.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.4 | 7.4 | 40.0 | 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 | = | 0.5 | nM | 9.3 | Agonist activity at mouse TGR5 receptor | 38691888 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at TGR5 (unknown origin) expressed in HEK293 cells | 38691888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38691888 | 10.1016/j.ejmech.2024.116462 | G-protein coupled bile acid receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine