Compound Detail
CHEMBL5430033
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CC(=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 | CHEMBL5430033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXBNNUVUBQZPJF-VQQVVXBWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
595.8
MW (Da)
5.38
ALogP
4
HBA
2
HBD
85.0
PSA (Ų)
0.46
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.11 | nM | 9.96 | Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substra... | 36689364 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.49 | nM | 9.31 | 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