Compound Detail
CHEMBL372091
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COc1ccc2c(Oc3cccc(C(F)(F)F)c3)c(C(=O)O)n(-c3ccc(C(C)(C)C)cc3)c2n1
Basic Information
| ChEMBL ID | CHEMBL372091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWOPUXFSCVVZET-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
484.5
MW (Da)
6.84
ALogP
5
HBA
1
HBD
73.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.52
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.52 | 6.52 | 299.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 100.0 | nM | 7.0 | Inhibitory concentration against human peroxisome proliferator activated recepto... | 16153845 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 299.0 | nM | 6.52 | Effective agonist concentration for human PPAR gamma Gal4 construct in transacti... | 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