Compound Detail
CHEMBL5565702
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O=C(Cc1ccc2ncccc2c1)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5565702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNPNKISJAJEUSD-VOTSOKGWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
6.13
ALogP
4
HBA
3
HBD
92.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated... | 38215588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38215588 | 10.1016/j.ejmech.2023.116113 | Mus musculus | 4 |
| 38215588 | 10.1016/j.ejmech.2023.116113 | Bifunctional epoxide hydrolase 2 | 2 |
Data from ChEMBL 36 via Core Engine