Compound Detail
CHEMBL3236505
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COC/C=C/c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3236505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDZYNPVXUQIVAO-LSUNSJSKSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
-0.46
ALogP
9
HBA
4
HBD
127.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 4.84 | 4.7867 | 14600.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 14600.0 | nM | 4.84 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 34658231 |
| RAW264.7 | IC50 | = | 17200.0 | nM | 4.76 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 24679441 |
| RAW264.7 | IC50 | = | 17500.0 | nM | 4.76 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 24679441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24679441 | 10.1016/j.bmcl.2014.03.014 | RAW264.7 | 7 |
| 34658231 | 10.1021/acs.jnatprod.1c00585 | RAW264.7 | 2 |
Data from ChEMBL 36 via Core Engine