Compound Detail
CHEMBL4751757
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Cn1cc(C(=O)O)c2ccc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
Basic Information
| ChEMBL ID | CHEMBL4751757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NINYJOWJFLWTAO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
613.6
MW (Da)
7.36
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 9.4 | 7.755 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 0.4 | nM | 9.4 | Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by... | 32991173 |
| Bile acid receptor | EC50 | = | 780.0 | nM | 6.11 | 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 | ADMET | 6 |
| 32991173 | 10.1021/acs.jmedchem.0c01065 | Bile acid receptor | 2 |
Data from ChEMBL 36 via Core Engine