Compound Detail
CHEMBL4162949
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CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC
Basic Information
| ChEMBL ID | CHEMBL4162949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZRQOAPHEGZBPU-NTEUORMPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
5.57
ALogP
10
HBA
0
HBD
102.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 30.0 | nM | 7.52 | Transactivation of human Gal4-fused PPARgamma LBD expressed in African green mon... | 28609708 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 10000.0 | nM | 5.0 | 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