Compound Detail
CHEMBL198091
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)COc1ccc2c(c1)c(Oc1cccc(C(F)(F)F)c1)c(C(=O)O)n2-c1ccc(C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL198091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRQQBPQQSNVETI-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
8.47
ALogP
4
HBA
1
HBD
60.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
EC50 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.04 | 7.04 | 91.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 5.38 | 5.38 | 4154.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 18.0 | nM | 7.75 | Inhibitory concentration against human peroxisome proliferator activated recepto... | 16153845 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 91.0 | nM | 7.04 | Effective agonist concentration for human PPAR gamma Gal4 construct in transacti... | 16153845 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 4154.0 | nM | 5.38 | Inhibitory concentration against human peroxisome proliferator activated recepto... | 16153845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16153845 | 10.1016/j.bmcl.2005.08.002 | Peroxisome proliferator-activated receptor gamma | 3 |
| 16153845 | 10.1016/j.bmcl.2005.08.002 | Peroxisome proliferator-activated receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine