Compound Detail
CHEMBL564902
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Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C(=O)O)C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL564902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDSCCLCHSVBGDJ-MHZLTWQESA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.0
MW (Da)
7.27
ALogP
5
HBA
1
HBD
77.8
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 7.68
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL2128 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 5.53 | 5.53 | 2981.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 839.96 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human PPARgamma receptor by scintillation proximity assay | 19530681 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 21.0 | nM | 7.68 | Agonist activity at human PPARgamma receptor expressed in african green monkey C... | 19530681 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 360.0 | nM | 6.44 | Agonist activity at mouse PPARalpha receptor expressed in african green monkey C... | 19530681 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 370.0 | nM | 6.43 | Agonist activity at human PPARalpha receptor expressed in african green monkey C... | 19530681 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 2981.0 | nM | 5.53 | Inhibition of human PPARalpha receptor by scintillation proximity assay | 19530681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19530681 | 10.1021/jm900367w | Peroxisome proliferator-activated receptor gamma | 3 |
| 19530681 | 10.1021/jm900367w | Peroxisome proliferator-activated receptor alpha | 3 |
| 19530681 | 10.1021/jm900367w | Mus musculus | 2 |
| 19530681 | 10.1021/jm900367w | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine