Compound Detail
CHEMBL3401633
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C[C@@H]1[C@H](NC(=O)N2CCC(Oc3ccc(CCC(=O)O)cc3)CC2)[C@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3401633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFIRCZMWVUCUDN-VWMXVWASSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
4.06
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 7.12 | 7.12 | 75.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 75.7 | nM | 7.12 | Inhibition of recombinant human soluble epoxide hydrolase assessed as increase i... | 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