Compound Detail
CHEMBL253851
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\O)c4ccccc4)ccc32)cc1)OCC
Basic Information
| ChEMBL ID | CHEMBL253851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGUFJRICHTWPRF-NMSHJFGGSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
5.99
ALogP
7
HBA
1
HBD
80.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.32
Ki 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.32 | 7.02 | 48.0 | 2 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 6.21 | 6.21 | 618.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 48.0 | nM | 7.32 | Agonist activity at human PPARalpha at 100 uM by GAL4 transactivation assay rela... | 18255290 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 189.0 | nM | 6.72 | Agonist activity at human PPARalpha by GAL4 transactivation assay | 18255290 |
| Peroxisome proliferator-activated receptor gamma | Ki | = | 618.0 | nM | 6.21 | Displacement of [3H]Rosiglitazone from human PPARgamma | 18255290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18255290 | 10.1016/j.bmcl.2008.01.067 | Peroxisome proliferator-activated receptor gamma | 3 |
| 18255290 | 10.1016/j.bmcl.2008.01.067 | Peroxisome proliferator-activated receptor alpha | 2 |
Data from ChEMBL 36 via Core Engine