Compound Detail
CHEMBL3818976
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Basic Information
| ChEMBL ID | CHEMBL3818976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPRKTKXOGCTTNF-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
547.0
MW (Da)
6.17
ALogP
6
HBA
3
HBD
104.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.6
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of recombinant human sHE assessed as product formation preincubated f... | - |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 2500.0 | nM | 5.6 | Agonist activity at Gal4-tagged human PPARalpha ligand binding domain expressed ... | - |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 6000.0 | nM | 5.22 | Agonist activity at Gal4-tagged human PPARgamma ligand binding domain expressed ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00042H | Peroxisome proliferator-activated receptor alpha | 2 |
| - | 10.1039/C6MD00042H | Peroxisome proliferator-activated receptor gamma | 2 |
| - | 10.1039/C6MD00042H | Peroxisome proliferator-activated receptor delta | 1 |
| - | 10.1039/C6MD00042H | Unchecked | 1 |
| - | 10.1039/C6MD00042H | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine