Compound Detail
CHEMBL389998
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CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL389998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPQQUGDDZSPLMM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
559.8
MW (Da)
7.95
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.52 | 5.52 | 3000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 3000.0 | nM | 5.52 | Agonistic activity at FXR in HEK293 cells by GAL4 transactivation activity | 17292610 |
| Bile acid receptor | EC50 | = | 3000.0 | nM | 5.52 | Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing... | 22583617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17292610 | 10.1016/j.bmc.2007.01.046 | Bile acid receptor | 2 |
| 22583617 | 10.1016/j.bmcl.2012.04.099 | Bile acid receptor | 2 |
| 22464344 | 10.1016/j.bmc.2012.03.016 | Bile salt export pump | 1 |
Data from ChEMBL 36 via Core Engine