Compound Detail
CHEMBL2031955
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Basic Information
| ChEMBL ID | CHEMBL2031955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBTTUQSLOSGAHM-OBOBVVSZSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
364.5
MW (Da)
6.21
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.1
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 110.0 | nM | 6.96 | Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis | 22579420 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 1210.0 | nM | 5.92 | Binding affinity to GST-tagged human PPARalpha by TR-FRET analysis | 22579420 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 8000.0 | nM | 5.1 | Transactivation of human PPARalpha expressed in african green monkey CV1 cells b... | 22579420 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 8000.0 | nM | 5.1 | Transactivation of human PPARgamma expressed in african green monkey CV1 cells b... | 22579420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22579420 | 10.1016/j.bmcl.2012.04.062 | Peroxisome proliferator-activated receptor alpha | 3 |
| 22579420 | 10.1016/j.bmcl.2012.04.062 | Peroxisome proliferator-activated receptor gamma | 3 |
| 22579420 | 10.1016/j.bmcl.2012.04.062 | Peroxisome proliferator-activated receptor delta | 2 |
Data from ChEMBL 36 via Core Engine