Compound Detail
CHEMBL4743594
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O=C(O)c1csc2cc(N3CCC(F)(COCc4c(-c5cccc(OC(F)(F)F)c5)noc4C4CC4)CC3)ccc12
Basic Information
| ChEMBL ID | CHEMBL4743594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHPJTXKIQGXTMS-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
590.6
MW (Da)
7.56
ALogP
7
HBA
1
HBD
85.0
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 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.91 | 5.66 | 1240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 1240.0 | nM | 5.91 | Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by... | 32991173 |
| Bile acid receptor | EC50 | = | 3910.0 | nM | 5.41 | 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