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

CHEMBL415858

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/c2ccccc2)oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415858
Phase Preclinical
Structure Type MOL
InChI Key MSKJMFJGOIKYGK-VOTSOKGWSA-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 1.18

Activity Summary

IC50 8 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.24 4.6533 5700.0 3
Unchecked
CHEMBL612545
 IC50 5.24 4.5225 5700.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5700.0 nM 5.24 Hypochlorous acid scavenging activity assessed as inhibition of DHR oxidation 17624791
NON-PROTEIN TARGET IC50 = 5700.0 nM 5.24 Antioxidant activity assessed as hypochlorous acid scavenging activity 18706820
Unchecked IC50 = 40600.0 nM 4.39 Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation in pre... 17624791
NON-PROTEIN TARGET IC50 = 40600.0 nM 4.39 Antioxidant activity assessed as peroxynitrite radical scavenging activity in pr... 18706820
Unchecked IC50 = 46600.0 nM 4.33 Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation 17624791
NON-PROTEIN TARGET IC50 = 46600.0 nM 4.33 Antioxidant activity assessed as peroxynitrite radical scavenging activity in ab... 18706820
Unchecked IC50 = 73900.0 nM 4.13 Nitric oxide scavenging activity assessed as inhibition of DAF2 oxidation 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 5

Data from ChEMBL 36 via Core Engine