Compound Detail
CHEMBL4847989
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C=Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(C)cc3)c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4847989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDLCIGKZXCHMHB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
5.51
ALogP
6
HBA
1
HBD
86.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL2128 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at Gal4-fused human PPARalpha co-expressed with RXRalpha in mon... | 34022528 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 20.0 | nM | 7.7 | Agonist activity at Gal4-fused mouse PPARalpha co-expressed with RXRalpha in mon... | 34022528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34022528 | 10.1016/j.bmc.2021.116193 | Peroxisome proliferator-activated receptor alpha | 6 |
| 34022528 | 10.1016/j.bmc.2021.116193 | Peroxisome proliferator-activated receptor gamma | 1 |
| 34022528 | 10.1016/j.bmc.2021.116193 | Peroxisome proliferator-activated receptor delta | 1 |
| 34022528 | 10.1016/j.bmc.2021.116193 | Mus musculus | 1 |
| 34022528 | 10.1016/j.bmc.2021.116193 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine