Compound Detail
CHEMBL2037003
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CCc1ccc(O[C@H](C)CCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL2037003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILHLGCBMPLPUEJ-HXUWFJFHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
5.96
ALogP
5
HBA
1
HBD
82.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 5.88 | 5.88 | 1324.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | IC50 | = | 5.0 | nM | 8.3 | Agonist activity at PPARdelta | 22564380 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 5.998 | nM | 8.22 | Agonist activity at PPARgamma | 22564380 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 1324.34 | nM | 5.88 | Agonist activity at PPARalpha | 22564380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22564380 | 10.1016/j.bmc.2012.04.005 | Peroxisome proliferator-activated receptor alpha | 1 |
| 22564380 | 10.1016/j.bmc.2012.04.005 | Peroxisome proliferator-activated receptor delta | 1 |
| 22564380 | 10.1016/j.bmc.2012.04.005 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine