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Compound Detail

CHEMBL3741265

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COc1c(O)c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3741265
Phase Preclinical
Structure Type MOL
InChI Key KLNBBKIODNMWNW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
2.59
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O6
MW 300.27
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.52

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 4.54 4.54 28850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 28850.0 nM 4.54 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins 26523667

Literature References

PubMed DOI Target Context # Activities
26523667 10.1016/j.ejmech.2015.10.039 No relevant target 5
26523667 10.1016/j.ejmech.2015.10.039 Plasma 4
26523667 10.1016/j.ejmech.2015.10.039 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine