Compound Detail
CHEMBL20495
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COc1ccc(NC(=O)N(CCc2ccc(SC(C)(C)C(=O)O)cc2)CCc2ccc(-c3ccccc3)cc2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL20495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSXSWKJPLURCCX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
7.65
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 6.0 | nM | 8.22 | In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alp... | 11354382 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1200.0 | nM | 5.92 | In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gam... | 11354382 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 4000.0 | nM | 5.4 | In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR del... | 11354382 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11354382 | 10.1016/s0960-894x(01)00188-3 | Peroxisome proliferator-activated receptor alpha | 1 |
| 11354382 | 10.1016/s0960-894x(01)00188-3 | Peroxisome proliferator-activated receptor gamma | 1 |
| 11354382 | 10.1016/s0960-894x(01)00188-3 | Peroxisome proliferator-activated receptor delta | 1 |
| 11354382 | 10.1016/s0960-894x(01)00188-3 | Cricetinae gen. sp. | 1 |
Data from ChEMBL 36 via Core Engine