Compound Detail
CHEMBL398012
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O=C(O)c1cccc(/C=C/c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc(-c4ccccc4)cc3)cc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL398012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPQFDICVBVVYGX-OUKQBFOZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
653.0
MW (Da)
11.08
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 4.47 | 4.47 | 33900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 33900.0 | nM | 4.47 | Inhibition of FXR in HEK293 cells in presence of CDCA by GAL4 transactivation ac... | 17292610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17292610 | 10.1016/j.bmc.2007.01.046 | Bile acid receptor | 2 |
Data from ChEMBL 36 via Core Engine