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Compound Detail

CHEMBL228623

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O=c1cc(/C=C/c2ccc(O)c(O)c2)oc2cccc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228623
Phase Preclinical
Structure Type MOL
InChI Key KCCRWJFXCONUFA-GQCTYLIASA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
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 1.15

Activity Summary

IC50 11 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.62 5.4229 240.0 7
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.58 5.88 260.0 3
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 240.0 nM 6.62 Nitric oxide scavenging activity assessed as inhibition of DAF2 oxidation 17624791
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 Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation in pre... 17624791
NON-PROTEIN TARGET IC50 = 510.0 nM 6.29 Antioxidant activity assessed as peroxynitrite radical scavenging activity in pr... 18706820
Unchecked IC50 = 4900.0 nM 5.31 Singlet oxygen scavenging activity by assessed as inhibition of DHR oxidation 17624791
Replicase polyprotein 1ab IC50 = 7000.0 nM 5.16 Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for... 36716583
Unchecked IC50 = 16900.0 nM 4.77 Hypochlorous acid scavenging activity assessed as inhibition of DHR oxidation 17624791
NON-PROTEIN TARGET IC50 = 16900.0 nM 4.77 Antioxidant activity assessed as hypochlorous acid scavenging activity 18706820
Unchecked IC50 = 50300.0 nM 4.3 Hydrogen peroxide scavenging activity by assessed as inhibition of lucigenin oxi... 17624791
Unchecked IC50 = 80400.0 nM 4.09 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
36716583 10.1016/j.bmc.2023.117179 Replicase polyprotein 1ab 1
36716583 10.1016/j.bmc.2023.117179 No relevant target 1
36621139 10.1016/j.ejmech.2022.115044 DNA polymerase eta 1

Data from ChEMBL 36 via Core Engine