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Compound Detail

CHEMBL1797793

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COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O

Basic Information

ChEMBL ID CHEMBL1797793
Phase Preclinical
Structure Type MOL
InChI Key HYHDUMXBWXJQCL-LJFKNHCYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.26
ALogP
8
HBA
5
HBD
136.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O8
MW 400.38
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.06

Activity Summary

EC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
EC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity EC50 = 11300.0 nM 4.95 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 1

Data from ChEMBL 36 via Core Engine