Compound Detail
CHEMBL3617996
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C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3617996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUPDVJFRVYWYEV-SGAFVUFDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
564.5
MW (Da)
-2.04
ALogP
13
HBA
9
HBD
226.8
PSA (Ų)
0.19
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Ki 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | Ki | = | 2000.0 | nM | 5.7 | Mixed-type inhibition of sEH (unknown origin) using PHOME as substrate assessed ... | 26372074 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 20200.0 | nM | 4.7 | Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formatio... | 26372074 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26372074 | 10.1016/j.bmc.2015.09.003 | Bifunctional epoxide hydrolase 2 | 4 |
Data from ChEMBL 36 via Core Engine