Compound Detail
CHEMBL5436041
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O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5436041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLFCECWGYZBYQB-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.8
MW (Da)
8.05
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.55
IC50 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.55 | 6.115 | 283.0 | 2 |
| Fatty acid-binding protein, liver CHEMBL5421 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 283.0 | nM | 6.55 | Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator pepti... | 37079895 |
| Bile acid receptor | EC50 | = | 2064.0 | nM | 5.68 | Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-trans... | 37079895 |
| Fatty acid-binding protein, liver | IC50 | = | 4300.0 | nM | 5.37 | Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP1 (unknown origin... | 37079895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37079895 | 10.1021/acs.jmedchem.2c01918 | Bile acid receptor | 4 |
| 37079895 | 10.1021/acs.jmedchem.2c01918 | Fatty acid-binding protein, liver | 2 |
Data from ChEMBL 36 via Core Engine