Compound Detail
CHEMBL1080349
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Cc1cc(OCc2nc(-c3ccc(OC(C)C)cc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1080349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTXSAOLIPRDNRU-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
7.51
ALogP
7
HBA
1
HBD
87.1
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 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 8.15 | 8.075 | 7.0 | 2 |
| Peroxisome proliferator-activated receptor delta CHEMBL2458 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 31031.22 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3700.0 | nM | Mus musculus |
| F | 88.0 | % | Mus musculus |
| T1/2 | 9.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 7.0 | nM | 8.15 | Agonist activity at human PPARdelta ligand binding domain expressed in human 293... | 19928766 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at human PPARdelta ligand binding domain by FRET assay | 19928766 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 26.0 | nM | 7.58 | Agonist activity at mouse PPARdelta by FRET assay | 19928766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor delta | 6 |
| 19928766 | 10.1021/jm9007399 | Mus musculus | 6 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor alpha | 1 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine