Compound Detail

CHEMBL188355

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C=C(c1cc(OC)c(OC)c(OC)c1)c1c[nH]c2cc(OC)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL188355
Phase	Preclinical
Structure Type	MOL
InChI Key	FPYOFGVJWWHPFV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.4

MW (Da)

4.26

ALogP

HBA

HBD

52.7

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NUGC-3 CHEMBL614208	IC50	8.7	8.7	2.0	1
MCF7 CHEMBL387	IC50	8.22	8.22	6.0	1
MKN-45 CHEMBL614354	IC50	7.42	7.42	38.0	1
MES-SA CHEMBL614343	IC50	7.3	7.3	50.0	1
A549 CHEMBL392	IC50	7.28	7.28	52.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NUGC-3	IC50	=	2.0	nM	8.7	Concentration required for the 50% inhibition of human stomach cancer (NUGC3) ce...	15293996
MCF7	IC50	=	6.0	nM	8.22	Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel...	15293996
MKN-45	IC50	=	38.0	nM	7.42	Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce...	15293996
MES-SA	IC50	=	50.0	nM	7.3	Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce...	15293996
A549	IC50	=	52.0	nM	7.28	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