Compound Detail
CHEMBL1092387
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COC1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc12)OC1=CC(O)=C(C(C)=O)C(=O)[C@]13C
Basic Information
| ChEMBL ID | CHEMBL1092387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGABJRKLOKEWKR-BDCODIICSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
556.5
MW (Da)
3.74
ALogP
9
HBA
3
HBD
151.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.75
IC50 1 meas. best 6.21
Ki 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 7.09 | 7.09 | 82.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 82.0 | nM | 7.09 | Binding affinity to PPARgamma | 20219371 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 180.0 | nM | 6.75 | Agonist activity at PPARgamma assessed as transcriptional activation | 20219371 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 620.0 | nM | 6.21 | Inhibition of PPARgamma assessed as transcriptional activity | 20219371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20219371 | 10.1016/j.bmcl.2010.02.073 | Mus musculus | 8 |
| 20219371 | 10.1016/j.bmcl.2010.02.073 | Peroxisome proliferator-activated receptor gamma | 5 |
| 20219371 | 10.1016/j.bmcl.2010.02.073 | Peroxisome proliferator-activated receptor alpha | 1 |
| 20219371 | 10.1016/j.bmcl.2010.02.073 | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine