Compound Detail
CHEMBL302505
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Basic Information
| ChEMBL ID | CHEMBL302505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQJCTWSXXZBQGX-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
3.77
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 8.0 | 7.18 | 10.0 | 3 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human soluble epoxide hydrolase pre-incubated for 5 mins at 30 deg... | 22901393 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 50.0 | nM | 7.3 | Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase... | 15056008 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 50.0 | nM | 7.3 | Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 u... | 15887969 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 170.0 | nM | 6.77 | Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase... | 15056008 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 170.0 | nM | 6.77 | Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 u... | 15887969 |
| Unchecked | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human sEH | 22168898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15056008 | 10.1021/jm030514j | No relevant target | 3 |
| 15056008 | 10.1021/jm030514j | Bifunctional epoxide hydrolase 2 | 2 |
| 15887969 | 10.1021/jm0500929 | Bifunctional epoxide hydrolase 2 | 2 |
| 15887969 | 10.1021/jm0500929 | No relevant target | 2 |
| 22168898 | 10.1021/jm201468j | Unchecked | 1 |
| 22168898 | 10.1021/jm201468j | No relevant target | 1 |
| 22901393 | 10.1016/j.bmcl.2012.07.074 | Bifunctional epoxide hydrolase 2 | 1 |
| 22901393 | 10.1016/j.bmcl.2012.07.074 | No relevant target | 1 |
| 22901393 | 10.1016/j.bmcl.2012.07.074 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine