Compound Detail
CHEMBL2435932
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O=C(c1ccccc1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL2435932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQMSLMXMLJVCIM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
582.5
MW (Da)
6.96
ALogP
4
HBA
0
HBD
67.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 6.07 | 6.07 | 850.0 | 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 | = | 31.0 | nM | 7.51 | Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced lu... | 24007860 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 850.0 | nM | 6.07 | Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced lu... | 24007860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24007860 | 10.1016/j.ejmech.2013.07.050 | G-protein coupled bile acid receptor 1 | 4 |
Data from ChEMBL 36 via Core Engine