Compound Detail
CHEMBL2206304
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Basic Information
| ChEMBL ID | CHEMBL2206304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLNJTZNPYKJRPB-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2220274 |
| Active Moiety | CHEMBL2220274 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
5.31
ALogP
5
HBA
1
HBD
75.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.91
Kd 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.91 | 6.91 | 122.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 6.24 | 6.24 | 570.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Kd | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 122.0 | nM | 6.91 | Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed i... | 22081932 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 570.0 | nM | 6.24 | Agonist activity at human GAL4-fused PPARdelta ligand binding domain expressed i... | 22081932 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 800.0 | nM | 6.1 | Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed i... | 22081932 |
| Peroxisome proliferator-activated receptor gamma | Kd | = | 7700.0 | nM | 5.11 | Binding affinity to PPARgamma ligand binding domain by isothermal titration calo... | 22081932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22081932 | 10.1021/jm201306q | Peroxisome proliferator-activated receptor gamma | 3 |
| 22081932 | 10.1021/jm201306q | Peroxisome proliferator-activated receptor delta | 2 |
| 22081932 | 10.1021/jm201306q | Peroxisome proliferator-activated receptor alpha | 2 |
Data from ChEMBL 36 via Core Engine