Compound Detail
CHEMBL5268158
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Basic Information
| ChEMBL ID | CHEMBL5268158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNQYHTVUADEJHB-LDADJPATSA-N |
3
Targets
6
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
5.73
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.14
Ki 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.14 | 7.14 | 73.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 6.13 | 6.13 | 740.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.04 | 6.04 | 906.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 77057.62 | nM | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 19.0 | nM | 7.72 | Binding affinity to PPARgamma (unknown origin) | 33992930 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 73.0 | nM | 7.14 | Agonist activity at PPARgamma (unknown origin) | 33992930 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 740.0 | nM | 6.13 | Agonist activity at PPARdelta (unknown origin) | 33992930 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 906.0 | nM | 6.04 | Agonist activity at PPARalpha (unknown origin) | 33992930 |
| Peroxisome proliferator-activated receptor delta | Ki | = | 1800.0 | nM | 5.75 | Binding affinity to PPARdelta (unknown origin) | 33992930 |
| Peroxisome proliferator-activated receptor alpha | Ki | = | 2600.0 | nM | 5.58 | Binding affinity to PPARalpha (unknown origin) | 33992930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33992930 | 10.1016/j.ejmech.2021.113535 | Peroxisome proliferator-activated receptor gamma | 3 |
| 33992930 | 10.1016/j.ejmech.2021.113535 | Peroxisome proliferator-activated receptor alpha | 3 |
| 33992930 | 10.1016/j.ejmech.2021.113535 | Peroxisome proliferator-activated receptor delta | 3 |
| 33992930 | 10.1016/j.ejmech.2021.113535 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine