Compound Detail
CHEMBL3327064
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Basic Information
| ChEMBL ID | CHEMBL3327064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKMHGEIPUCNGMV-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
10
PK Parameters
8
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
3.47
ALogP
2
HBA
2
HBD
61.4
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Ki 2 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | Ki | 9.18 | 9.18 | 0.7 | 2 |
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 8.26 | 7.845 | 5.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7022.52 | ng.hr.mL-1 | Mus musculus |
| AUC | 2610.3 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1160.0 | nM | Mus musculus |
| Cmax | 510.0 | nM | Rattus norvegicus |
| T1/2 | 6.0 | hr | Mus musculus |
| T1/2 | 0.2933 | hr | Homo sapiens |
| T1/2 | 0.61 | hr | Rattus norvegicus |
| T1/2 | 5.4 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | Ki | = | 0.66 | nM | 9.18 | Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU dis... | 25079952 |
| Bifunctional epoxide hydrolase 2 | Ki | = | 0.66 | nM | 9.18 | FRET-displacement assay: FRET assays to determine Ki for the compounds of Table ... | - |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of rat soluble epoxide hydrolase using [3H]-t-DPPO as a substrate by ... | 25079952 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 5.5 | nM | 8.26 | FA: fluoresence competitive assay. | - |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 37.5 | nM | 7.43 | t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25079952 | 10.1021/jm500694p | Mus musculus | 4 |
| 25079952 | 10.1021/jm500694p | Bifunctional epoxide hydrolase 2 | 4 |
| 25079952 | 10.1021/jm500694p | Rattus norvegicus | 4 |
| 25079952 | 10.1021/jm500694p | No relevant target | 2 |
| 25079952 | 10.1021/jm500694p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25079952 | 10.1021/jm500694p | Plasma | 1 |
| 25079952 | 10.1021/jm500694p | Cytochrome P450 2J2 | 1 |
| 25079952 | 10.1021/jm500694p | ADMET | 1 |
Data from ChEMBL 36 via Core Engine