Compound Detail

CHEMBL189189

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COc1cc(OC)cc(C(=O)c2c[nH]c3cc(OC)ccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL189189
Phase	Preclinical
Structure Type	MOL
InChI Key	MRFRAQNSKCLEQW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.3

MW (Da)

3.42

ALogP

HBA

HBD

60.5

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MKN-45 CHEMBL614354	IC50	9.0	9.0	1.0	1
MCF7 CHEMBL387	IC50	7.7	7.7	20.0	1
A549 CHEMBL392	IC50	7.64	7.64	23.0	1
MES-SA CHEMBL614343	IC50	7.62	7.62	24.0	1
Tubulin beta-1 chain CHEMBL1915	IC50	5.57	5.57	2690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MKN-45	IC50	=	1.0	nM	9.0	Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce...	15293996
MCF7	IC50	=	20.0	nM	7.7	Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel...	15293996
A549	IC50	=	23.0	nM	7.64	Concentration required for the 50% inhibition of human lung caner (A549) cell li...	15293996
MES-SA	IC50	=	24.0	nM	7.62	Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce...	15293996
Tubulin beta-1 chain	IC50	=	2690.0	nM	5.57	Inhibition of tubulin polymerization	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
15293996	10.1021/jm049802l	Tubulin beta-1 chain	1

Data from ChEMBL 36 via Core Engine