Compound Detail

CHEMBL362082

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CCCOc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL362082
Phase	Preclinical
Structure Type	MOL
InChI Key	QKNZOYGNKKVSTN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.4

MW (Da)

4.21

ALogP

HBA

HBD

69.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MKN-45 CHEMBL614354	IC50	7.96	7.96	11.0	1
NUGC-3 CHEMBL614208	IC50	7.33	7.33	47.0	1
MCF7 CHEMBL387	IC50	7.28	7.28	52.0	1
MES-SA CHEMBL614343	IC50	7.25	7.25	56.0	1
A549 CHEMBL392	IC50	6.64	6.64	230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MKN-45	IC50	=	11.0	nM	7.96	Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce...	15293996
NUGC-3	IC50	=	47.0	nM	7.33	Concentration required for the 50% inhibition of human stomach cancer (NUGC3) ce...	15293996
MCF7	IC50	=	52.0	nM	7.28	Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel...	15293996
MES-SA	IC50	=	56.0	nM	7.25	Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce...	15293996
A549	IC50	=	230.0	nM	6.64	Concentration required for the 50% inhibition of human lung caner (A549) cell li...	15293996

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

Data from ChEMBL 36 via Core Engine