Compound Detail
CHEMBL444191
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O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL444191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWIQWJHBYRTKAL-KQOASZHBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
600.5
MW (Da)
0.74
ALogP
15
HBA
9
HBD
257.0
PSA (Ų)
0.11
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 4.56 | 4.56 | 27430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 17200.0 | nM | 4.76 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 24679441 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 27430.0 | nM | 4.56 | Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after ... | 24679441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3430165 | 10.1021/np50052a017 | Angiotensin-converting enzyme | 8 |
| 24679441 | 10.1016/j.bmcl.2014.03.014 | RAW264.7 | 6 |
| 24679441 | 10.1016/j.bmcl.2014.03.014 | Bifunctional epoxide hydrolase 2 | 2 |
| 25074815 | 10.1016/j.bmcl.2014.07.022 | No relevant target | 1 |
| 25074815 | 10.1016/j.bmcl.2014.07.022 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine