Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL228622

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1cc(/C=C/c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228622
Phase Preclinical
Structure Type MOL
InChI Key ITPNLPJRQLRVSC-HNQUOIGGSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.79
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.54
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 C17H12O6
MW 312.28
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 1.44

Activity Summary

IC50 10 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.58 6.0633 260.0 3
Unchecked
CHEMBL612545
 IC50 6.58 5.4686 260.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 260.0 nM 6.58 Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation 17624791
NON-PROTEIN TARGET IC50 = 260.0 nM 6.58 Antioxidant activity assessed as peroxynitrite radical scavenging activity in ab... 18706820
Unchecked IC50 = 510.0 nM 6.29 Nitric oxide scavenging activity assessed as inhibition of DAF2 oxidation 17624791
Unchecked IC50 = 630.0 nM 6.2 Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation in pre... 17624791
NON-PROTEIN TARGET IC50 = 630.0 nM 6.2 Antioxidant activity assessed as peroxynitrite radical scavenging activity in pr... 18706820
Unchecked IC50 = 3900.0 nM 5.41 Hypochlorous acid scavenging activity assessed as inhibition of DHR oxidation 17624791
NON-PROTEIN TARGET IC50 = 3900.0 nM 5.41 Antioxidant activity assessed as hypochlorous acid scavenging activity 18706820
Unchecked IC50 = 6500.0 nM 5.19 Singlet oxygen scavenging activity by assessed as inhibition of DHR oxidation 17624791
Unchecked IC50 = 48900.0 nM 4.31 Superoxide radical scavenging activity by NBT reduction assay 17624791
Unchecked IC50 = 50300.0 nM 4.3 Hydrogen peroxide scavenging activity by assessed as inhibition of lucigenin oxi... 17624791

Literature References

PubMed DOI Target Context # Activities
17624791 10.1016/j.bmc.2007.06.046 Unchecked 7
18706820 10.1016/j.bmc.2008.07.072 NON-PROTEIN TARGET 6

Data from ChEMBL 36 via Core Engine