Compound Detail
CHEMBL4861167
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Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4861167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSQYRZQLCXWALM-OYKKKHCWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
5.74
ALogP
5
HBA
1
HBD
82.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 1600.0 | nM | 5.8 | Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incu... | 33784603 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 2800.0 | nM | 5.55 | Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incu... | 33784603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33784603 | 10.1016/j.ejmech.2021.113388 | Peroxisome proliferator-activated receptor alpha | 1 |
| 33784603 | 10.1016/j.ejmech.2021.113388 | Peroxisome proliferator-activated receptor delta | 1 |
| 33784603 | 10.1016/j.ejmech.2021.113388 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine