Compound Detail
CHEMBL552382
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Basic Information
| ChEMBL ID | CHEMBL552382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIPPFWIHUHXQNA-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
3.58
ALogP
5
HBA
1
HBD
84.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.05 | 7.37 | 9.0 | 4 |
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 8.0 | 7.875 | 10.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.2 | uM.hr.Kg/mg | Rattus norvegicus |
| AUC | 1.2 | uM.hr.Kg/mg | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 77.0 | % | Rattus norvegicus |
| F | 77.0 | % | Rattus norvegicus |
| Fu | 0.11 | - | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human sEH | 19645482 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of rat sEH | 19645482 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of rat sEH | 19645482 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeic... | 19645482 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of human sEH | 19645482 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 176.0 | nM | 6.75 | Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeic... | 19645482 |
| NON-PROTEIN TARGET | IC50 | = | 15000.0 | nM | 4.82 | Vasorelaxant activity against methoxamine-induced contraction in spontaneously h... | 19645482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19645482 | 10.1021/jm900725r | Bifunctional epoxide hydrolase 2 | 11 |
| 19645482 | 10.1021/jm900725r | Rattus norvegicus | 8 |
| 19645482 | 10.1021/jm900725r | Epoxide hydrolase 1 | 2 |
| 19645482 | 10.1021/jm900725r | Cytochrome P450 2C9 | 2 |
| 19645482 | 10.1021/jm900725r | Cytochrome P450 2D6 | 2 |
| 19645482 | 10.1021/jm900725r | Cytochrome P450 3A4 | 2 |
| 19645482 | 10.1021/jm900725r | Voltage-dependent L-type calcium channel subunit alpha-1C | 2 |
| 19645482 | 10.1021/jm900725r | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 19645482 | 10.1021/jm900725r | Sodium channel protein type 5 subunit alpha | 2 |
| 19645482 | 10.1021/jm900725r | Plasma | 1 |
| 19645482 | 10.1021/jm900725r | NON-PROTEIN TARGET | 1 |
| 19645482 | 10.1021/jm900725r | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine