Compound Detail
CHEMBL1081003
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COc1ccc(-c2nc(SCCCCOc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1081003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAFZAKOTAAWTHM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
7.22
ALogP
8
HBA
1
HBD
87.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.62 | 5.62 | 2370.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.2 | 5.2 | 6360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 2370.0 | nM | 5.62 | Agonist activity at human PPARalpha ligand binding domain expressed in human 293... | 19928766 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 6360.0 | nM | 5.2 | Agonist activity at human PPARgamma ligand binding domain expressed in human 293... | 19928766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor alpha | 2 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor gamma | 2 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine