Compound Detail
CHEMBL5431410
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CCC(C)C(=O)N1CCC(CC(=O)N2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL5431410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOZLXKWDKAWAJS-MGLIASHWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
637.9
MW (Da)
6.41
ALogP
4
HBA
2
HBD
85.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.16 | nM | 9.8 | Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substra... | 36689364 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.77 | nM | 9.11 | Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substra... | 36689364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36689364 | 10.1021/acs.jmedchem.2c01996 | Bifunctional epoxide hydrolase 2 | 2 |
Data from ChEMBL 36 via Core Engine