Compound Detail
CHEMBL5429531
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CCC(=O)N1CCCN(C(=O)C2CCCN(C(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL5429531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDDFSGQTCDBGNI-OCKHGLHXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
609.8
MW (Da)
5.02
ALogP
4
HBA
2
HBD
102.1
PSA (Ų)
0.49
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.25 | 9.25 | 0.6 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.56 | nM | 9.25 | Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substra... | 36689364 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.58 | nM | 9.24 | Inhibition of recombinant mouse 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