Compound Detail
CHEMBL439577
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL439577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIWCJPKZDQYQRJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
362.6
MW (Da)
4.77
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1200.0 | min.g.nM/mg | Mus musculus |
| AUC | 560.0 | min.g.nM/mg | Rattus norvegicus |
| AUC | 5100.0 | min.g.nM/mg | Canis lupus familiaris |
| T1/2 | 2.833 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based a... | 17894481 |
| Unchecked | IC50 | = | 4.4 | nM | 8.36 | Inhibition of recombinant purified chicken soluble epoxide hydrolase using fluor... | 25479771 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17894481 | 10.1021/jm070705c | No relevant target | 2 |
| 17894481 | 10.1021/jm070705c | Mus musculus | 2 |
| 17894481 | 10.1021/jm070705c | Rattus norvegicus | 2 |
| 17894481 | 10.1021/jm070705c | Canis familiaris | 2 |
| 17894481 | 10.1021/jm070705c | Bifunctional epoxide hydrolase 2 | 1 |
| 17894481 | 10.1021/jm070705c | Liver microsomes | 1 |
| 17894481 | 10.1021/jm070705c | ADMET | 1 |
| 25479771 | 10.1016/j.bmcl.2014.11.053 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine