Compound Detail
CHEMBL394948
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Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(OCc3ccccc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL394948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKTNEVSIJGCPKF-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
6.94
ALogP
6
HBA
1
HBD
85.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.72
IC50 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.72 | 6.72 | 189.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.66 | 6.66 | 221.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 6.55 | 6.55 | 284.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 189.0 | nM | 6.72 | Agonist activity at PPARalpha receptor expressed in HEK293 cells by GAL4 transac... | 17292606 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 221.0 | nM | 6.66 | Agonist activity at PPARgamma receptor expressed in HEK293 cells by GAL4 transac... | 17292606 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 284.0 | nM | 6.55 | Displacement of fluorescein labeled ligand from PPARgamma receptor by fluorescen... | 17292606 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 1050.0 | nM | 5.98 | Displacement of fluorescein labeled ligand from PPARalpha receptor by fluorescen... | 17292606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17292606 | 10.1016/j.bmcl.2007.01.060 | Peroxisome proliferator-activated receptor gamma | 4 |
| 17292606 | 10.1016/j.bmcl.2007.01.060 | Peroxisome proliferator-activated receptor alpha | 3 |
Data from ChEMBL 36 via Core Engine