Compound Detail

CHEMBL364416

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C=C(c1cc(OC)c(OC)c(OC)c1)n1ccc2cc(OC)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL364416
Phase	Preclinical
Structure Type	MOL
InChI Key	MWPXXZLANVWQNS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.4

MW (Da)

4.19

ALogP

HBA

HBD

41.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MKN-45 CHEMBL614354	IC50	6.19	6.19	649.0	1
NUGC-3 CHEMBL614208	IC50	5.54	5.54	2907.0	1
MCF7 CHEMBL387	IC50	5.06	5.06	8723.0	1
A549 CHEMBL392	IC50	5.04	5.04	9212.0	1
MES-SA CHEMBL614343	IC50	5.03	5.03	9297.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MKN-45	IC50	=	649.0	nM	6.19	Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce...	15293996
NUGC-3	IC50	=	2907.0	nM	5.54	Concentration required for the 50% inhibition of human stomach cancer (NUGC3) ce...	15293996
MCF7	IC50	=	8723.0	nM	5.06	Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel...	15293996
A549	IC50	=	9212.0	nM	5.04	Concentration required for the 50% inhibition of human lung caner (A549) cell li...	15293996
MES-SA	IC50	=	9297.0	nM	5.03	Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce...	15293996

PubMed	DOI	Target Context	# Activities
15293996	10.1021/jm049802l	MES-SA	1
15293996	10.1021/jm049802l	A549	1
15293996	10.1021/jm049802l	MCF7	1
15293996	10.1021/jm049802l	NUGC-3	1
15293996	10.1021/jm049802l	MKN-45	1

Data from ChEMBL 36 via Core Engine