Compound Detail
CHEMBL244405
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O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL244405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNBWKJBQDAQARU-KNFACUGJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
4.34
ALogP
3
HBA
3
HBD
87.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.3 | 9.175 | 0.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of sEH (unknown origin) | 37334504 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.89 | nM | 9.05 | Inhibition of human recombinant soluble epoxide hydrolase | 17616115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17616115 | 10.1021/jm070270t | Bifunctional epoxide hydrolase 2 | 1 |
| 17616115 | 10.1021/jm070270t | Liver microsomes | 1 |
| 17616115 | 10.1021/jm070270t | No relevant target | 1 |
| 37334504 | 10.1021/acs.jmedchem.3c00831 | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine