Compound Detail

CHEMBL4448067

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COc1ccc(-c2cc3c(cn2)ncn3-c2cc(OC)c(OC)c(OC)c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448067
Phase	Preclinical
Structure Type	MOL
InChI Key	WRRSAUXZOYUECN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.4

MW (Da)

3.83

ALogP

HBA

HBD

87.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	6.8	6.8	160.0	1
HeLa CHEMBL399	IC50	6.77	6.77	170.0	1
HCT-116 CHEMBL394	IC50	6.55	6.55	280.0	1
A549 CHEMBL392	IC50	6.44	6.44	360.0	1
MCF7 CHEMBL387	IC50	6.42	6.42	380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	160.0	nM	6.8	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	31185410
HeLa	IC50	=	170.0	nM	6.77	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31185410
HCT-116	IC50	=	280.0	nM	6.55	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31185410
A549	IC50	=	360.0	nM	6.44	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31185410
MCF7	IC50	=	380.0	nM	6.42	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	38996194

PubMed	DOI	Target Context	# Activities
31185410	10.1016/j.ejmech.2019.05.072	A2780	1
31185410	10.1016/j.ejmech.2019.05.072	HeLa	1
31185410	10.1016/j.ejmech.2019.05.072	HCT-116	1
31185410	10.1016/j.ejmech.2019.05.072	A549	1
38996194	10.1021/acs.jmedchem.4c00878	MCF7	1

Data from ChEMBL 36 via Core Engine