Compound Detail
CHEMBL1209227
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CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1cnc(N(C)Cc2ccc(C(=O)O)cc2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL1209227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRVZXNBJNPVZTB-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
560.9
MW (Da)
7.73
ALogP
6
HBA
1
HBD
88.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.97 | 6.8367 | 107.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 107.0 | nM | 6.97 | Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressi... | 20638278 |
| Bile acid receptor | EC50 | = | 120.0 | nM | 6.92 | Agonist activity at human full length FXR transfected in HEK293 cells coexpressi... | 20638278 |
| Bile acid receptor | EC50 | = | 242.0 | nM | 6.62 | Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interac... | 20638278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20638278 | 10.1016/j.bmcl.2010.06.084 | Bile acid receptor | 6 |
Data from ChEMBL 36 via Core Engine