Compound Detail
CHEMBL1075732
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Cc1cc(OCc2nc(-c3ccc(C(=O)N(C)C(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1075732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIUOMOGUVRWPNZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.6
MW (Da)
6.74
ALogP
7
HBA
1
HBD
111.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at human PPARdelta ligand binding domain expressed in human 293... | 19928766 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 600.0 | nM | 6.22 | Agonist activity at human PPARgamma ligand binding domain expressed in human 293... | 19928766 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 700.0 | nM | 6.16 | Agonist activity at human PPARalpha ligand binding domain expressed in human 293... | 19928766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor delta | 2 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor gamma | 2 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor alpha | 2 |
Data from ChEMBL 36 via Core Engine