Compound Detail
CHEMBL3401634
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O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3401634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQQDJLMIDZHNMF-WLNZHLEZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
5.21
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of recombinant human soluble epoxide hydrolase assessed as increase i... | 25800114 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in ... | 25800114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25800114 | 10.1016/j.bmcl.2015.02.076 | Bifunctional epoxide hydrolase 2 | 2 |
Data from ChEMBL 36 via Core Engine