Compound Detail

CHEMBL611941

4'-METHOXY-AURONE

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COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL611941
Name	4'-METHOXY-AURONE
Phase	Preclinical
Structure Type	MOL
InChI Key	WPHKUMCSOVGQCK-GDNBJRDFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

252.3

MW (Da)

3.31

ALogP

HBA

HBD

35.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.22

EC50 1 meas. best 7.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Influenza A virus CHEMBL613740	EC50	7.45	7.45	35.3	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.22	6.05	600.0	4
Fructose-bisphosphate aldolase CHEMBL1287620	IC50	6.04	6.04	912.0	1
Acetylcholinesterase CHEMBL220	IC50	5.9	5.9	1260.0	1
No relevant target CHEMBL2362975	IC50	5.79	5.79	1616.0	1
Neuraminidase CHEMBL2051	IC50	4.43	4.43	37500.0	1
Unchecked CHEMBL612545	IC50	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Influenza A virus	EC50	=	35.28	nM	7.45	Antiviral activity against Influenza A virus (H1N1) infected in dog MDCK cells a...	31744778
NON-PROTEIN TARGET	IC50	=	600.0	nM	6.22	Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil...	27994737
NON-PROTEIN TARGET	IC50	=	600.0	nM	6.22	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	27994737
NON-PROTEIN TARGET	IC50	=	700.0	nM	6.16	Cytotoxicity against HEK293T cells assessed as cells growth inhibition after 48 ...	27994737
Fructose-bisphosphate aldolase	IC50	=	912.0	nM	6.04	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a...	-
Acetylcholinesterase	IC50	=	1260.0	nM	5.9	Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodi...	27780618
No relevant target	IC50	=	1616.0	nM	5.79	PubChem BioAssay. Counterscreen for inhibitors of the fructose-bisphosphate aldo...	-
NON-PROTEIN TARGET	IC50	=	2500.0	nM	5.6	Cytotoxicity against African green monkey Vero cells assessed as cells growth in...	27994737
Neuraminidase	IC50	=	37500.0	nM	4.43	Inhibition of Influenza A virus (H1N1) neuraminidase	31744778
Unchecked	IC50	=	70000.0	nM	4.16	Inhibition of soybean 5-lipoxygenase by UV-absorbance based enzyme assay	19853459

PubMed	DOI	Target Context	# Activities
27994737	10.1021/acsmedchemlett.6b00242	NON-PROTEIN TARGET	10
19853459	10.1016/j.bmc.2009.10.002	Radical scavenging activity	4
19853459	10.1016/j.bmc.2009.10.002	NON-PROTEIN TARGET	3
31744778	10.1016/j.bmc.2019.115191	Neuraminidase	2
37257024	10.1021/acs.jnatprod.3c00249	SARS-CoV-2	2
17263463	10.1021/jf062562t	Spodoptera litura	2
22929231	10.1016/j.bmcl.2012.08.017	NAD-dependent protein deacetylase sirtuin-1	1
17263463	10.1021/jf062562t	No relevant target	1
22929231	10.1016/j.bmcl.2012.08.017	MDA-MB-231	1
25455492	10.1016/j.bmcl.2014.10.019	Histone deacetylase	1
25455492	10.1016/j.bmcl.2014.10.019	MCF7	1
25455492	10.1016/j.bmcl.2014.10.019	HepG2	1
25455492	10.1016/j.bmcl.2014.10.019	NAD-dependent protein deacetylase sirtuin-2	1
25455492	10.1016/j.bmcl.2014.10.019	Retinoic acid receptor beta	1
22929231	10.1016/j.bmcl.2012.08.017	MCF7	1
27994737	10.1021/acsmedchemlett.6b00242	DNA topoisomerase 2-alpha	1
37257024	10.1021/acs.jnatprod.3c00249	Calu-3	1
27994737	10.1021/acsmedchemlett.6b00242	Unchecked	1
27780618	10.1016/j.bmc.2016.10.016	Acetylcholinesterase	1
19853459	10.1016/j.bmc.2009.10.002	Unchecked	1

Data from ChEMBL 36 via Core Engine