Compound Detail
CHEMBL3327084
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Basic Information
| ChEMBL ID | CHEMBL3327084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNQSAMVQHNDWBC-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
2.78
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.03
Ki 1 meas. best 8.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | Ki | 8.91 | 8.91 | 1.2 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 8.03 | 7.535 | 9.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | Ki | = | 1.22 | nM | 8.91 | Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU dis... | 25079952 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 9.3 | nM | 8.03 | FA: fluoresence competitive assay. | - |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 92.1 | nM | 7.04 | t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25079952 | 10.1021/jm500694p | No relevant target | 2 |
| 25079952 | 10.1021/jm500694p | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine