Compound Detail

CHEMBL243830

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COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL243830
Phase	Preclinical
Structure Type	MOL
InChI Key	CEBBHGDAHZDJTP-FNORWQNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

3.32

ALogP

HBA

HBD

74.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.28	6.2	530.0	2
HCT-116 CHEMBL394	IC50	4.56	4.56	27600.0	1
Unchecked CHEMBL612545	IC50	4.13	4.12	74000.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.06	4.06	88000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	530.0	nM	6.28	Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu...	22112540
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	750.0	nM	6.12	Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation...	22112540
HCT-116	IC50	=	27600.0	nM	4.56	Antiproliferative activity against human HCT116 cells after 48 hrs by SRB assay	30041135
Unchecked	IC50	=	74000.0	nM	4.13	Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ...	33006891
Unchecked	IC50	=	78000.0	nM	4.11	Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ...	33006891
NON-PROTEIN TARGET	IC50	=	88000.0	nM	4.06	Antioxidant activity assessed as hydrogen peroxide scavenging activity by peroxy...	19853459

PubMed	DOI	Target Context	# Activities
19853459	10.1016/j.bmc.2009.10.002	Radical scavenging activity	4
19853459	10.1016/j.bmc.2009.10.002	NON-PROTEIN TARGET	3
22112540	10.1016/j.bmc.2011.10.074	Unchecked	3
22112540	10.1016/j.bmc.2011.10.074	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
33006891	10.1021/acs.jnatprod.0c00728	Unchecked	2
17383189	10.1016/j.bmc.2007.03.031	TK-10	1
17383189	10.1016/j.bmc.2007.03.031	MCF7	1
17383189	10.1016/j.bmc.2007.03.031	HT-29	1
19853459	10.1016/j.bmc.2009.10.002	Unchecked	1
19853459	10.1016/j.bmc.2009.10.002	No relevant target	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
30041135	10.1016/j.ejmech.2018.07.037	HCT-116	1
33006891	10.1021/acs.jnatprod.0c00728	Neutrophil	1
32208222	10.1016/j.ejmech.2020.112216	RAW264.7	1

Data from ChEMBL 36 via Core Engine