Compound Detail

CHEMBL185981

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COc1cc(OC)cc(C(=O)n2ccc3cc(OC)ccc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL185981
Phase	Preclinical
Structure Type	MOL
InChI Key	JMYFYVDGQDVTAW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.3

MW (Da)

3.36

ALogP

HBA

HBD

49.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MKN-45 CHEMBL614354	IC50	6.5	6.5	319.0	1
A549 CHEMBL392	IC50	5.35	5.35	4486.0	1
MCF7 CHEMBL387	IC50	5.03	5.03	9429.0	1
MES-SA CHEMBL614343	IC50	5.03	5.03	9279.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MKN-45	IC50	=	319.0	nM	6.5	Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce...	15293996
A549	IC50	=	4486.0	nM	5.35	Concentration required for the 50% inhibition of human lung caner (A549) cell li...	15293996
MES-SA	IC50	=	9279.0	nM	5.03	Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce...	15293996
MCF7	IC50	=	9429.0	nM	5.03	Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel...	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