Compound Detail
CHEMBL5094105
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Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C(F)(F)F)c1OC(C)(C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5094105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGNSAATWNZSFAE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
11
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.4
MW (Da)
4.55
ALogP
7
HBA
1
HBD
95.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 8.25 | 8.25 | 5.6 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.45 | 7.45 | 35.3 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.78 | 5.78 | 1678.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15852.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 39484.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.09 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 20908.74 | nM | Rattus norvegicus |
| Cmax | 10539.08 | nM | Rattus norvegicus |
| F | 53.24 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 12.71 | hr | Rattus norvegicus |
| T1/2 | 6.86 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 5.6 | nM | 8.25 | Agonist activity at PPARdelta (unknown origin) | 35060744 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 35.3 | nM | 7.45 | Agonist activity at PPARalpha (unknown origin) | 35060744 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1678.5 | nM | 5.78 | Agonist activity at PPARgamma (unknown origin) | 35060744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35060744 | 10.1021/acs.jmedchem.1c02002 | ADMET | 11 |
| 35060744 | 10.1021/acs.jmedchem.1c02002 | Peroxisome proliferator-activated receptor alpha | 2 |
| 35060744 | 10.1021/acs.jmedchem.1c02002 | Peroxisome proliferator-activated receptor delta | 2 |
| 35060744 | 10.1021/acs.jmedchem.1c02002 | Peroxisome proliferator-activated receptor gamma | 2 |
Data from ChEMBL 36 via Core Engine