Compound Detail
CHEMBL4745008
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O=C(O)c1ccc(N2CCC(F)(COCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL4745008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLDBXYFWYGARIZ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
520.4
MW (Da)
6.14
ALogP
6
HBA
1
HBD
88.7
PSA (Ų)
0.38
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.36 | 5.895 | 440.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 440.0 | nM | 6.36 | Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by... | 32991173 |
| Bile acid receptor | EC50 | = | 3710.0 | nM | 5.43 | 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