Compound Detail
CHEMBL249868
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CCCCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
Basic Information
| ChEMBL ID | CHEMBL249868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPIOWSAERUUNFA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
6.73
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL2129 | EC50 | 6.98 | 6.98 | 105.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 121360.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.25 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 31699.74 | nM | Rattus norvegicus |
| F | 24.0 | % | Rattus norvegicus |
| T1/2 | 1.667 | hr | Homo sapiens |
| T1/2 | 7.19 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 105.0 | nM | 6.98 | Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction | 18029176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18029176 | 10.1016/j.bmcl.2007.10.041 | Rattus norvegicus | 5 |
| 18029176 | 10.1016/j.bmcl.2007.10.041 | Peroxisome proliferator-activated receptor alpha | 1 |
| 18029176 | 10.1016/j.bmcl.2007.10.041 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine