Compound Detail
CHEMBL1081391
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Cc1cc(OCc2nc(-c3cccnc3)c(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1081391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFGHXHZEVDKCCE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
6.12
ALogP
7
HBA
1
HBD
90.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 7.17 | 7.17 | 68.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 68.0 | nM | 7.17 | Agonist activity at human PPARdelta ligand binding domain expressed in human 293... | 19928766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor delta | 2 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor alpha | 1 |
| 19928766 | 10.1021/jm9007399 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine