Compound Detail
CHEMBL1080823
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CCCc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccc(OC(C)C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1080823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWBICGJVFHWHKW-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
7.57
ALogP
6
HBA
1
HBD
77.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 7.96 | 7.925 | 11.0 | 2 |
| Peroxisome proliferator-activated receptor delta CHEMBL2458 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at human PPARdelta ligand binding domain expressed in human 293... | 19928766 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 13.0 | nM | 7.89 | Agonist activity at human PPARdelta ligand binding domain by FRET assay | 19928766 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 17.0 | nM | 7.77 | 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 |
Data from ChEMBL 36 via Core Engine