Compound Detail
CHEMBL21105
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COc1ccc(C)cc1NC(=O)N(CCc1ccc(SC(C)(C)C(=O)O)cc1)CCc1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL21105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYTZUDSIEJIRJM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
582.8
MW (Da)
7.95
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | 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 alpha | EC50 | = | 100.0 | nM | 7.0 | In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alp... | 11354382 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 10000.0 | nM | 5.0 | In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR gam... | 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