Compound Detail
CHEMBL4861761
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COc1ccc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4861761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAUJWAYNDLEEDU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
4.88
ALogP
7
HBA
1
HBD
95.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 9.06 | 9.06 | 0.9 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL2128 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 0.87 | nM | 9.06 | Agonist activity at Gal4-fused human PPARalpha co-expressed with RXRalpha in mon... | 34022528 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 3.0 | nM | 8.52 | 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 | 12 |
| 34022528 | 10.1016/j.bmc.2021.116193 | Mus musculus | 9 |
| 34022528 | 10.1016/j.bmc.2021.116193 | ADMET | 3 |
| 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine