Compound Detail
CHEMBL3617999
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O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc([C@]1([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c2O
Basic Information
| ChEMBL ID | CHEMBL3617999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDDWZKWJBCZABZ-RGJYXDCBSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
686.6
MW (Da)
-0.01
ALogP
14
HBA
10
HBD
262.7
PSA (Ų)
0.12
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.39
Ki 1 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | Ki | 4.81 | 4.81 | 15500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of sEH (unknown origin) using PHOME as substrate assessed as formatio... | 26372074 |
| Bifunctional epoxide hydrolase 2 | Ki | = | 15500.0 | nM | 4.81 | Non-competitive inhibition of sEH (unknown origin) using PHOME as substrate asse... | 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