Compound Detail
CHEMBL1209002
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(NC(=O)c2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL1209002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNXMROBGLVIHQA-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
594.4
MW (Da)
7.72
ALogP
6
HBA
2
HBD
114.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 6.42 | 6.36 | 385.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 385.0 | nM | 6.42 | Agonist activity at human full length FXR transfected in HEK293 cells coexpressi... | 20638278 |
| Bile acid receptor | EC50 | = | 452.0 | nM | 6.34 | Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interac... | 20638278 |
| Bile acid receptor | EC50 | = | 474.0 | nM | 6.32 | Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressi... | 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