Compound Detail
CHEMBL2112871
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CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
Basic Information
| ChEMBL ID | CHEMBL2112871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQSQUWWQEJSFGZ-NDEPHWFRSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
6.21
ALogP
7
HBA
2
HBD
104.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.54
Ki 1 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.54 | 8.305 | 2.9 | 2 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 8.39 | 8.39 | 4.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2.884 | nM | 8.54 | in vitro agonist activity against peroxisome proliferator activated receptor-gam... | 9836622 |
| Peroxisome proliferator-activated receptor gamma | Ki | = | 4.074 | nM | 8.39 | Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-... | 9836622 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 8.511 | nM | 8.07 | -log concentration required to induce 50% maximum lipogenic activity against Per... | 9836622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9836622 | 10.1021/jm980414r | Peroxisome proliferator-activated receptor gamma | 3 |
Data from ChEMBL 36 via Core Engine