Compound Detail
CHEMBL498401
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O=C(O)COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
Basic Information
| ChEMBL ID | CHEMBL498401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIPHPZHHUCNETC-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
545.0
MW (Da)
3.50
ALogP
6
HBA
3
HBD
150.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 5.3 | 5.3 | 5011.9 | 2 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.1 | 5.1 | 7943.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | IC50 | = | 10.0 | nM | 8.0 | Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay | 18722772 |
| Peroxisome proliferator-activated receptor delta | IC50 | = | 10.0 | nM | 8.0 | Agonist activity at PPARdelta | 22564380 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 5011.87 | nM | 5.3 | Displacement of radiolabeled ligand from human PPARalpha by competition-binding ... | 18722772 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 5011.87 | nM | 5.3 | Agonist activity at PPARalpha | 22564380 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 7943.28 | nM | 5.1 | Displacement of radiolabeled ligand from human PPARgamma by competition-binding ... | 18722772 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 7943.28 | nM | 5.1 | Agonist activity at PPARgamma | 22564380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18722772 | 10.1016/j.bmcl.2008.08.011 | Peroxisome proliferator-activated receptor delta | 2 |
| 18722772 | 10.1016/j.bmcl.2008.08.011 | Peroxisome proliferator-activated receptor alpha | 1 |
| 18722772 | 10.1016/j.bmcl.2008.08.011 | Peroxisome proliferator-activated receptor gamma | 1 |
| 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