Compound Detail
CHEMBL5208616
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Basic Information
| ChEMBL ID | CHEMBL5208616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNJLPUNKRNXONY-SCRDCRAPSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
1.82
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.73
Ki 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 4.73 | 4.73 | 18800.0 | 1 |
| Mesenchymal stem cells CHEMBL5058627 | EC50 | 4.66 | 4.66 | 21900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | Ki | = | 1000.0 | nM | 6.0 | Binding affinity to PPARdelta (unknown origin) by TR-FRET based LanthaScreen com... | 35859875 |
| Peroxisome proliferator-activated receptor gamma | Ki | = | 2700.0 | nM | 5.57 | Binding affinity to PPARgamma (unknown origin) by TR-FRET based LanthaScreen com... | 35859875 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 18800.0 | nM | 4.73 | Antagonist activity at PPARdelta (unknown origin) by TR-FRET assay | 35859875 |
| Mesenchymal stem cells | EC50 | = | 21900.0 | nM | 4.66 | Induction of adipogenesis in human differentiated BMMSC cells assessed as increa... | 35859875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859875 | 10.1021/acsmedchemlett.2c00159 | Peroxisome proliferator-activated receptor gamma | 9 |
| 35859875 | 10.1021/acsmedchemlett.2c00159 | Mesenchymal stem cells | 5 |
| 35859875 | 10.1021/acsmedchemlett.2c00159 | Peroxisome proliferator-activated receptor delta | 4 |
| 35859875 | 10.1021/acsmedchemlett.2c00159 | Peroxisome proliferator-activated receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine