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Compound Detail

CHEMBL1797802

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COc1cc(/C=C/C(=O)/C(OC(C)=O)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O

Basic Information

ChEMBL ID CHEMBL1797802
Phase Preclinical
Structure Type MOL
InChI Key FTFRVXANSRTXRV-IOUYYINYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
3.74
ALogP
8
HBA
3
HBD
122.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22O8
MW 426.42
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.49

Activity Summary

EC50 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
EC50 5.06 5.06 8700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity EC50 = 8700.0 nM 5.06 Antioxidant activity assessed as DPPH radical scavenging activity 21601463

Literature References

PubMed DOI Target Context # Activities
21601463 10.1016/j.bmc.2011.04.055 Radical scavenging activity 2

Data from ChEMBL 36 via Core Engine