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Compound Detail

CHEMBL374371

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O=c1cc(/C=C/c2ccc(O)c(O)c2)oc2cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374371
Phase Preclinical
Structure Type MOL
InChI Key HIKZMFLYUWPAOO-DAFODLJHSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
3.08
ALogP
5
HBA
3
HBD
90.9
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 C17H12O5
MW 296.28
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.10

Activity Summary

IC50 10 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.54 5.5517 290.0 6
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.52 5.8267 300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 290.0 nM 6.54 Nitric oxide scavenging activity assessed as inhibition of DAF2 oxidation 17624791
Unchecked IC50 = 300.0 nM 6.52 Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation 17624791
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Antioxidant activity assessed as peroxynitrite radical scavenging activity in ab... 18706820
Unchecked IC50 = 610.0 nM 6.21 Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation in pre... 17624791
NON-PROTEIN TARGET IC50 = 610.0 nM 6.21 Antioxidant activity assessed as peroxynitrite radical scavenging activity in pr... 18706820
Unchecked IC50 = 10100.0 nM 5.0 Singlet oxygen scavenging activity by assessed as inhibition of DHR oxidation 17624791
Unchecked IC50 = 18000.0 nM 4.75 Hypochlorous acid scavenging activity assessed as inhibition of DHR oxidation 17624791
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Antioxidant activity assessed as hypochlorous acid scavenging activity 18706820
Unchecked IC50 = 51000.0 nM 4.29 Superoxide radical scavenging activity by NBT reduction assay 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