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Compound Detail

CHEMBL390582

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O=c1cc(/C=C/c2ccc(O)cc2)oc2cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390582
Phase Preclinical
Structure Type MOL
InChI Key XEBDJJPOBGIEJN-XVNBXDOJSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
3.37
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.75
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 C17H12O4
MW 280.28
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.83

Activity Summary

IC50 8 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.85 5.2233 1400.0 3
Unchecked
CHEMBL612545
 IC50 5.85 4.9625 1400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1400.0 nM 5.85 Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation 17624791
NON-PROTEIN TARGET IC50 = 1400.0 nM 5.85 Antioxidant activity assessed as peroxynitrite radical scavenging activity in ab... 18706820
Unchecked IC50 = 1650.0 nM 5.78 Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation in pre... 17624791
NON-PROTEIN TARGET IC50 = 1650.0 nM 5.78 Antioxidant activity assessed as peroxynitrite radical scavenging activity in pr... 18706820
Unchecked IC50 = 66200.0 nM 4.18 Superoxide radical scavenging activity by NBT reduction assay 17624791
Unchecked IC50 = 92000.0 nM 4.04 Hypochlorous acid scavenging activity assessed as inhibition of DHR oxidation 17624791
NON-PROTEIN TARGET IC50 = 92000.0 nM 4.04 Antioxidant activity assessed as hypochlorous acid scavenging activity 18706820

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 5

Data from ChEMBL 36 via Core Engine