Compound Detail
CHEMBL3401638
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CS(=O)(=O)N[C@@H]1CCCN(C(=O)N[C@@H]2[C@@H](c3ccccc3)[C@H]2c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL3401638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALZCGQNKCYLGMB-CGXNFDGLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
2.66
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | 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 | = | 0.8 | nM | 9.1 | Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in ... | 25800114 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 1.4 | nM | 8.85 | 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