Compound Detail
CHEMBL1079669
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CCOC(Cc1ccc(OCc2nc(-c3ccc(OC)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1079669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHYOEMGDHWLQND-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
7.12
ALogP
6
HBA
1
HBD
77.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.96 | 5.96 | 1090.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.88 | 5.88 | 1310.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 5.73 | 5.73 | 1870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 1090.0 | nM | 5.96 | Agonist activity at human PPARalpha ligand binding domain expressed in human 293... | 19928766 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1310.0 | nM | 5.88 | Agonist activity at human PPARgamma ligand binding domain expressed in human 293... | 19928766 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 1870.0 | nM | 5.73 | Agonist activity at human PPARdelta ligand binding domain expressed in human 293... | 19928766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor alpha | 2 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor gamma | 2 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor delta | 2 |
Data from ChEMBL 36 via Core Engine