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Compound Detail

CHEMBL253249

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COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(OC)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253249
Phase Preclinical
Structure Type MOL
InChI Key KTQFOHHZQDGISL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
2.14
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16O7
MW 332.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 2.04

Activity Summary

IC50 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 4200.0 nM 5.38 Inhibition of LPS-induced NO production in mouse BV2 cells 18178435

Literature References

PubMed DOI Target Context # Activities
18178435 10.1016/j.bmcl.2007.12.052 BV-2 2
18178435 10.1016/j.bmcl.2007.12.052 Unchecked 1

Data from ChEMBL 36 via Core Engine