Compound Detail
CHEMBL4237642
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COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)c(OCc3ccc(OC)cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4237642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAYGPDMQHMBNJS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
6.72
ALogP
7
HBA
2
HBD
95.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 2100.0 | nM | 5.68 | Agonist activity at human PPARalpha after 22 to 24 hrs by luciferase reporter ge... | 29628329 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 5600.0 | nM | 5.25 | Agonist activity at human PPARgamma after 22 to 24 hrs by luciferase reporter ge... | 29628329 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 8900.0 | nM | 5.05 | Agonist activity at human PPARdelta after 22 to 24 hrs by luciferase reporter ge... | 29628329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29628329 | 10.1016/j.bmcl.2018.03.010 | Peroxisome proliferator-activated receptor alpha | 2 |
| 29628329 | 10.1016/j.bmcl.2018.03.010 | Peroxisome proliferator-activated receptor delta | 1 |
| 29628329 | 10.1016/j.bmcl.2018.03.010 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine