Compound Detail
CHEMBL65458
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Basic Information
| ChEMBL ID | CHEMBL65458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJHYSUSIHLLMIF-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.3
MW (Da)
5.28
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.21
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.21 | 7.21 | 61.9 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 6.62 | 6.62 | 242.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.76 | 5.76 | 1716.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.34 | 5.34 | 4556.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 61.9 | nM | 7.21 | Binding affinity at human PPAR alpha | 11405642 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 242.0 | nM | 6.62 | Binding affinity towards human peroxidase proliferator activated receptor alpha ... | 11405642 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1716.0 | nM | 5.76 | Binding affinity at human PPAR gamma | 11405642 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 4556.0 | nM | 5.34 | Binding affinity at human peroxidase proliferator activated receptor gamma (hPPA... | 11405642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405642 | 10.1021/jm0155188 | Peroxisome proliferator-activated receptor gamma | 3 |
| 11405642 | 10.1021/jm0155188 | Peroxisome proliferator-activated receptor alpha | 3 |
Data from ChEMBL 36 via Core Engine