Compound Detail
CHEMBL215126
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CCc1ccc(O[C@@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL215126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONHBOWNRMGRYNP-NRFANRHFSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
6.04
ALogP
4
HBA
1
HBD
72.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.47
IC50 2 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | IC50 | 6.74 | 6.74 | 183.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 6.47 | 6.47 | 339.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.17 | 6.17 | 674.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | IC50 | = | 183.0 | nM | 6.74 | Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe... | 16970391 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 339.0 | nM | 6.47 | Transactivation of human PPARdelta in CV1 cells by luciferase reporter gene assa... | 16970391 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 674.0 | nM | 6.17 | Transactivation of human PPARgamma in CV1 cells by luciferase reporter gene assa... | 16970391 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 1130.0 | nM | 5.95 | Displacement of [3H]2-methyl-2-(4-{3-[propyl-(5-pyridin-2-yl-thiophene-2-sulfony... | 16970391 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16970391 | 10.1021/jm060617c | Peroxisome proliferator-activated receptor alpha | 4 |
| 16970391 | 10.1021/jm060617c | Peroxisome proliferator-activated receptor gamma | 2 |
| 16970391 | 10.1021/jm060617c | Peroxisome proliferator-activated receptor delta | 2 |
Data from ChEMBL 36 via Core Engine