Compound Detail
CHEMBL5591721
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CCOc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)cc1
Basic Information
| ChEMBL ID | CHEMBL5591721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGOTZTSUYRUIFZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
4.60
ALogP
6
HBA
0
HBD
79.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 4.87 | 4.87 | 13460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 13460.0 | nM | 4.87 | Antagonist activity against human FXR transfected in HEK293T cells co-transfecte... | 38043493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38043493 | 10.1016/j.ejmech.2023.115992 | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine