Compound Detail
CHEMBL4746218
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Basic Information
| ChEMBL ID | CHEMBL4746218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOHOTHWMIQFAAD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
5.19
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | Ki | 6.02 | 6.02 | 960.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | Ki | 5.93 | 5.93 | 1180.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 5.85 | 5.85 | 1410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | Ki | = | 960.0 | nM | 6.02 | Binding affinity to PPARalpha (unknown origin) by TR-FRET assay | 31128991 |
| Peroxisome proliferator-activated receptor delta | Ki | = | 1180.0 | nM | 5.93 | Binding affinity to PPARdelta (unknown origin) by TR-FRET assay | 31128991 |
| Peroxisome proliferator-activated receptor gamma | Ki | = | 1410.0 | nM | 5.85 | Binding affinity to PPARgamma (unknown origin) by TR-FRET assay | 31128991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31128991 | 10.1016/j.bmc.2019.05.028 | Unchecked | 12 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | Oxysterols receptor LXR-beta | 1 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | Bile acid receptor | 1 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | Glucocorticoid receptor | 1 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | Oxysterols receptor LXR-alpha | 1 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | Peroxisome proliferator-activated receptor gamma | 1 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | Peroxisome proliferator-activated receptor delta | 1 |
| 31128991 | 10.1016/j.bmc.2019.05.028 | Peroxisome proliferator-activated receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine