Compound Detail
CHEMBL2237301
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Cc1oc(-c2cccc[s+]2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2237301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBGPJSSNXMJLKU-HHHXNRCGSA-O |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
6.08
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 8.05 | 8.05 | 8.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 3.981 | nM | 8.4 | Transactivation of Homo sapiens (human) PPARgamma assessed as luciferase activit... | - |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 8.913 | nM | 8.05 | Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activit... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9818-7 | Peroxisome proliferator-activated receptor gamma | 1 |
| - | 10.1007/s00044-011-9818-7 | Peroxisome proliferator-activated receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine