Compound Detail
CHEMBL558083
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CC[C@@](C)(Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL558083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPABEUFJNVWETL-MUUNZHRXSA-N |
2
Targets
8
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.0
MW (Da)
7.41
ALogP
5
HBA
1
HBD
77.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.7
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.7 | 8.7 | 2.0 | 2 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 8.3 | 8.175 | 5.0 | 2 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 7.06 | 6.59 | 87.0 | 2 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.97 | 6.93 | 107.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1567.92 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 727.96 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19530681 | 10.1021/jm900367w | Peroxisome proliferator-activated receptor gamma | 6 |
| 19530681 | 10.1021/jm900367w | Peroxisome proliferator-activated receptor alpha | 6 |
| 19530681 | 10.1021/jm900367w | Mus musculus | 4 |
| 19530681 | 10.1021/jm900367w | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine