Compound Detail
CHEMBL249865
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CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
Basic Information
| ChEMBL ID | CHEMBL249865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHHRDMWAAXCONK-QGZVFWFLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
5.56
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL2129 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 2.0 | nM | 8.7 | Agonist activity at rat PPARalpha in rat H4IIE cells assessed as gene induction | 18029176 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 170.0 | nM | 6.77 | Agonist activity at PPARalpha expressed in HEK293 cells by GAL4 transactivation ... | 18029176 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 2100.0 | nM | 5.68 | Agonist activity at PPARdelta expressed in HEK293 cells by GAL4 transactivation ... | 18029176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18029176 | 10.1016/j.bmcl.2007.10.041 | Mus musculus | 3 |
| 18029176 | 10.1016/j.bmcl.2007.10.041 | Peroxisome proliferator-activated receptor alpha | 2 |
| 18029176 | 10.1016/j.bmcl.2007.10.041 | Peroxisome proliferator-activated receptor gamma | 2 |
| 18029176 | 10.1016/j.bmcl.2007.10.041 | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine