Compound Detail

CHEMBL454173

ZEARALENONE

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C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454173
Name	ZEARALENONE
Phase	Preclinical
Structure Type	MOL
InChI Key	MBMQEIFVQACCCH-QBODLPLBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

3.58

ALogP

HBA

HBD

83.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 8 meas. best 6.3

EC50 1 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	EC50	6.96	6.96	110.0	1
Translocator protein CHEMBL2149	IC50	6.3	6.3	500.0	1
Heat shock protein HSP90 CHEMBL2095165	IC50	5.62	5.62	2402.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	IC50	5.16	5.16	6922.0	1
Vero CHEMBL391	IC50	4.39	4.39	40580.0	1
KB CHEMBL398	IC50	4.33	4.33	46300.0	1
Seed linoleate 13S-lipoxygenase-1 CHEMBL4586	IC50	4.29	4.29	51000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	EC50	=	110.0	nM	6.96	Agonist activity at ERbeta by fluorescence polarization assay	12828470
Translocator protein	IC50	=	500.0	nM	6.3	Inhibition of mouse TSPO	38295689
Heat shock protein HSP90	IC50	=	2402.0	nM	5.62	PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a...	-
Protein-tyrosine kinase 2-beta	IC50	=	6922.0	nM	5.16	PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche...	-
Vero	IC50	=	40580.0	nM	4.39	Cytotoxicity against African green monkey Vero cells assessed as reduction in ce...	27311894
KB	IC50	=	46300.0	nM	4.33	Cytotoxicity against human KB cells assessed as reduction in cell viability by r...	27311894
Seed linoleate 13S-lipoxygenase-1	IC50	=	51000.0	nM	4.29	Inhibition of soybean lipoxygenase-1 assessed as inhibition of conversion of lin...	23867388

PubMed	DOI	Target Context	# Activities
19097799	10.1016/j.bmc.2008.11.076	Carbonyl reductase [NADPH] 1	4
11879067	10.1021/jf010802t	Triticum aestivum	3
19097799	10.1016/j.bmc.2008.11.076	Carbonyl reductase [NADPH] 3	3
19097799	10.1016/j.bmc.2008.11.076	STE20-like serine/threonine-protein kinase	1
38295689	10.1016/j.ejmech.2023.116117	Translocator protein	1
19097799	10.1016/j.bmc.2008.11.076	Heat shock protein HSP90	1
19097799	10.1016/j.bmc.2008.11.076	Serine/threonine-protein kinase PAK 6	1
19097799	10.1016/j.bmc.2008.11.076	Serine/threonine-protein kinase PLK4	1
19097799	10.1016/j.bmc.2008.11.076	Casein kinase I isoform gamma-1	1
19097799	10.1016/j.bmc.2008.11.076	Dual specificity mitogen-activated protein kinase kinase 6	1
19097799	10.1016/j.bmc.2008.11.076	Serine/threonine-protein kinase 10	1
19097799	10.1016/j.bmc.2008.11.076	Serine/threonine-protein kinase pim-1	1
19097799	10.1016/j.bmc.2008.11.076	Serine/threonine-protein kinase 3	1
19097799	10.1016/j.bmc.2008.11.076	Mitogen-activated protein kinase kinase kinase 5	1
19097799	10.1016/j.bmc.2008.11.076	Tyrosine-protein kinase Fes/Fps	1
19097799	10.1016/j.bmc.2008.11.076	Unchecked	1
19097799	10.1016/j.bmc.2008.11.076	Mitogen-activated protein kinase 11	1
19097799	10.1016/j.bmc.2008.11.076	Mitogen-activated protein kinase 6	1
19097799	10.1016/j.bmc.2008.11.076	Cyclin-G-associated kinase	1
19097799	10.1016/j.bmc.2008.11.076	Serine/threonine-protein kinase pim-3	1

Data from ChEMBL 36 via Core Engine