Compound Detail
CHEMBL3322822
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Basic Information
| ChEMBL ID | CHEMBL3322822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQQKEXMXBDXFRA-ALCCZGGFSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
396.6
MW (Da)
4.54
ALogP
4
HBA
3
HBD
86.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.64
EC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 6.64 | 6.64 | 231.0 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 231.0 | nM | 6.64 | Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based ... | 25119815 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 231.0 | nM | 6.64 | Inhibition Assay: Compounds were tested for their ability to inhibit recombinant... | - |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 231.0 | nM | 6.64 | Inhibition Assay: Compounds were tested for their ability to inhibit recombinant... | - |
| NON-PROTEIN TARGET | EC50 | = | 2400.0 | nM | 5.62 | Vasorelaxant activity in bovine coronary artery assessed as reduction of U46619-... | 25119815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25119815 | 10.1021/jm500262m | NON-PROTEIN TARGET | 2 |
| 25119815 | 10.1021/jm500262m | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine