Compound Detail
CHEMBL564036
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CCC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL564036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFQAHULOEMHEDO-RUZDIDTESA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.0
MW (Da)
7.41
ALogP
5
HBA
1
HBD
77.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.0
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL2128 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.42 | 6.42 | 380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 951.95 | 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 | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at human PPARgamma receptor expressed in african green monkey C... | 19530681 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human PPARgamma receptor by scintillation proximity assay | 19530681 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 110.0 | nM | 6.96 | Agonist activity at mouse PPARalpha receptor expressed in african green monkey C... | 19530681 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 380.0 | nM | 6.42 | Agonist activity at human PPARalpha receptor expressed in african green monkey C... | 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