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Compound Detail

CHEMBL3325484

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COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325484
Phase Preclinical
Structure Type MOL
InChI Key RQJFJWHHIIPKGW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
2.60
ALogP
8
HBA
3
HBD
118.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O8
MW 360.32
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 1.37

Activity Summary

IC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.32 5.32 4750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 4750.0 nM 5.32 Inhibition of NO production in LPS-stimulated mouse RAW264.7 cells pre-incubated... 25176187

Literature References

PubMed DOI Target Context # Activities
25176187 10.1016/j.bmcl.2014.08.004 RAW264.7 2

Data from ChEMBL 36 via Core Engine