Compound Detail

CHEMBL389328

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COc1ccc(/C=C/C(=O)c2ccccc2O)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL389328
Phase	Preclinical
Structure Type	MOL
InChI Key	MFLSRHQHCDTOGH-VQHVLOKHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.3

MW (Da)

3.31

ALogP

HBA

HBD

55.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 8 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.3	5.295	4970.0	2
Unchecked CHEMBL612545	IC50	5.19	4.7267	6400.0	3
TK-10 CHEMBL614056	IC50	4.05	4.05	90000.0	1
MCF7 CHEMBL387	IC50	4.02	4.02	95000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	4970.0	nM	5.3	Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu...	22112540
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	5070.0	nM	5.29	Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation...	22112540
Unchecked	IC50	=	6400.0	nM	5.19	Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ...	33006891
Unchecked	IC50	=	15000.0	nM	4.82	Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ...	33006891
Unchecked	IC50	=	67500.0	nM	4.17	Inhibition of soybean 5-lipoxygenase by UV-absorbance based enzyme assay	19853459
TK-10	IC50	=	90000.0	nM	4.05	Growth inhibition of TK10 cells by sulforhodamine assay	17383189
MCF7	IC50	=	95000.0	nM	4.02	Growth inhibition of MCF7 cells by sulforhodamine assay	17383189

PubMed	DOI	Target Context	# Activities
20639112	10.1016/j.bmc.2010.05.033	Rattus norvegicus	8
19853459	10.1016/j.bmc.2009.10.002	Radical scavenging activity	4
33006891	10.1021/acs.jnatprod.0c00728	Unchecked	3
19853459	10.1016/j.bmc.2009.10.002	NON-PROTEIN TARGET	3
17383189	10.1016/j.bmc.2007.03.031	MCF7	2
22727643	10.1016/j.bmcl.2012.05.112	Staphylococcus aureus	2
22112540	10.1016/j.bmc.2011.10.074	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
17383189	10.1016/j.bmc.2007.03.031	HT-29	2
17383189	10.1016/j.bmc.2007.03.031	TK-10	2
19853459	10.1016/j.bmc.2009.10.002	Unchecked	1
19853459	10.1016/j.bmc.2009.10.002	No relevant target	1
20639112	10.1016/j.bmc.2010.05.033	HT-29	1
20639112	10.1016/j.bmc.2010.05.033	MCF7	1
20639112	10.1016/j.bmc.2010.05.033	TK-10	1
17383189	10.1016/j.bmc.2007.03.031	ADMET	1
22112540	10.1016/j.bmc.2011.10.074	ATP-dependent translocase ABCB1	1
22112540	10.1016/j.bmc.2011.10.074	Multidrug resistance-associated protein 1	1
33006891	10.1021/acs.jnatprod.0c00728	Neutrophil	1

Data from ChEMBL 36 via Core Engine