Compound Detail
CHEMBL4872726
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CSc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4872726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZNFOERODIESGK-QFEZKATASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
6.46
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.76 | 5.76 | 1720.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1720.0 | nM | 5.76 | Agonist activity at human Gal4 fused PPARgamma LBD expressed in COS-7 cells incu... | 33784603 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 1800.0 | nM | 5.75 | Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incu... | 33784603 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 3100.0 | nM | 5.51 | 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