Compound Detail
CHEMBL4743486
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Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)CC3)cc21
Basic Information
| ChEMBL ID | CHEMBL4743486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQNVQNCNDBUXTM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
6.95
ALogP
6
HBA
1
HBD
80.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 7.46 | 6.92 | 35.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 35.0 | nM | 7.46 | Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by... | 32991173 |
| Bile acid receptor | EC50 | = | 420.0 | nM | 6.38 | Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylat... | 32991173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32991173 | 10.1021/acs.jmedchem.0c01065 | Bile acid receptor | 2 |
Data from ChEMBL 36 via Core Engine