Compound Detail
CHEMBL2064743
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Basic Information
| ChEMBL ID | CHEMBL2064743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBXOQQAVCTYUBR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
4.37
ALogP
9
HBA
1
HBD
109.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.23 | 5.8233 | 594.0 | 3 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 594.0 | nM | 6.23 | Agonist activity at PPARgamma LBD in human 293H DA cells after 16 hrs by TR-FRET... | 22582973 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2400.0 | nM | 5.62 | Binding affinity to PPARgamma LBD by fluorescence polarization based competitive... | 22582973 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2400.0 | nM | 5.62 | Displacement of pan-PPAR fluormone from PPARgamma LBD by TR-FRET based LanthaScr... | 22582973 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 26000.0 | nM | 4.58 | Displacement of pan-PPAR fluormone from PPARdelta LBD by TR-FRET based LanthaScr... | 22582973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22582973 | 10.1021/jm300068n | Peroxisome proliferator-activated receptor gamma | 6 |
| 22582973 | 10.1021/jm300068n | Peroxisome proliferator-activated receptor delta | 1 |
| 22582973 | 10.1021/jm300068n | Peroxisome proliferator-activated receptor alpha | 1 |
| 22582973 | 10.1021/jm300068n | No relevant target | 1 |
| 22582973 | 10.1021/jm300068n | PPAR delta/gamma | 1 |
Data from ChEMBL 36 via Core Engine