Compound Detail
CHEMBL4174996
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COc1cc(/C=C/c2ccc3c(c2)sc(=O)n3CCOc2ccc(CC(OCC(F)(F)F)C(=O)O)cc2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4174996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHWDYHYHAMRIIE-ONEGZZNKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
603.6
MW (Da)
5.90
ALogP
8
HBA
1
HBD
96.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 20.0 | nM | 7.7 | Transactivation of human Gal4-fused PPARgamma LBD expressed in African green mon... | 28609708 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 300.0 | nM | 6.52 | Transactivation of human Gal4-fused PPARalpha LBD expressed in African green mon... | 28609708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28609708 | 10.1016/j.ejmech.2017.06.006 | Mus musculus | 4 |
| 28609708 | 10.1016/j.ejmech.2017.06.006 | Peroxisome proliferator-activated receptor alpha | 2 |
| 28609708 | 10.1016/j.ejmech.2017.06.006 | Peroxisome proliferator-activated receptor gamma | 2 |
| 28609708 | 10.1016/j.ejmech.2017.06.006 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 28609708 | 10.1016/j.ejmech.2017.06.006 | Unchecked | 1 |
| 28609708 | 10.1016/j.ejmech.2017.06.006 | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine