Compound Detail
CHEMBL3236509
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O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL3236509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRQJFEDEWHTAPZ-UGUGPVJNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
788.6
MW (Da)
0.70
ALogP
22
HBA
13
HBD
377.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 4.44 | 4.44 | 36140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 22600.0 | nM | 4.65 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 24679441 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 36140.0 | nM | 4.44 | Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after ... | 24679441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24679441 | 10.1016/j.bmcl.2014.03.014 | RAW264.7 | 7 |
| 24679441 | 10.1016/j.bmcl.2014.03.014 | Bifunctional epoxide hydrolase 2 | 2 |
Data from ChEMBL 36 via Core Engine