Compound Detail
CHEMBL3088137
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COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@H]2CO)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3088137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRHGOUNQMOKXSV-OHDBAMMWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
1.40
ALogP
10
HBA
5
HBD
147.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.48 | 4.48 | 32900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 32900.0 | nM | 4.48 | Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... | 24224862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24224862 | 10.1021/np4005322 | ADMET | 1 |
| 24224862 | 10.1021/np4005322 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine