Compound Detail
CHEMBL166637
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Basic Information
| ChEMBL ID | CHEMBL166637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCSNIPAKIFPWTJ-QHCPKHFHSA-N |
2
Targets
4
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
4.30
ALogP
5
HBA
1
HBD
73.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.96 | 7.96 | 11.0 | 2 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.85 | 6.85 | 140.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1325.38 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1302.94 | nM | Rattus norvegicus |
| F | 61.0 | % | Rattus norvegicus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 11.0 | nM | 7.96 | In vitro transactivation using receptor transactivation assay against hPPAR gamm... | 11831892 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 10.96 | nM | 7.96 | Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... | - |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 140.0 | nM | 6.85 | In vitro transactivation using receptor transactivation assay against hPPAR alph... | 11831892 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 141.25 | nM | 6.85 | Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11831892 | 10.1021/jm010964g | Mus musculus | 7 |
| 11831892 | 10.1021/jm010964g | Rattus norvegicus | 5 |
| 11831892 | 10.1021/jm010964g | Peroxisome proliferator-activated receptor alpha | 2 |
| 11831892 | 10.1021/jm010964g | Peroxisome proliferator-activated receptor gamma | 2 |
| 11831892 | 10.1021/jm010964g | Peroxisome proliferator-activated receptor delta | 2 |
| 11831892 | 10.1021/jm010964g | ADMET | 2 |
| - | 10.1007/s00044-011-9818-7 | Peroxisome proliferator-activated receptor gamma | 1 |
| - | 10.1007/s00044-011-9818-7 | Peroxisome proliferator-activated receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine