Compound Detail
CHEMBL4872922
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Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(C(F)(F)F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4872922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRNFJGKBVOEKRP-CFRMEGHHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
6.76
ALogP
5
HBA
1
HBD
82.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.38 | 5.38 | 4220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 260.0 | nM | 6.58 | Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incu... | 33784603 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 500.0 | nM | 6.3 | Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incu... | 33784603 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 4220.0 | nM | 5.38 | Agonist activity at human Gal4 fused PPARgamma LBD expressed in COS-7 cells incu... | 33784603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33784603 | 10.1016/j.ejmech.2021.113388 | Rattus norvegicus | 33 |
| 33784603 | 10.1016/j.ejmech.2021.113388 | Unchecked | 12 |
| 33784603 | 10.1016/j.ejmech.2021.113388 | THP-1 | 7 |
| 33784603 | 10.1016/j.ejmech.2021.113388 | ADMET | 2 |
| 33784603 | 10.1016/j.ejmech.2021.113388 | Peroxisome proliferator-activated receptor alpha | 1 |
| 33784603 | 10.1016/j.ejmech.2021.113388 | Peroxisome proliferator-activated receptor delta | 1 |
| 33784603 | 10.1016/j.ejmech.2021.113388 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine