Compound Detail

CHEMBL4173944

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COc1ccc(CNC(=O)/C=C/C=C/[C@H](O)Cc2ccc(OC)c(OC)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4173944
Phase	Preclinical
Structure Type	MOL
InChI Key	VVUFMVUPTJHLAV-NTVKWWFTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

3.04

ALogP

HBA

HBD

77.0

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.03	5.03	9450.0	1
A549 CHEMBL392	IC50	4.77	4.77	16810.0	1
IMR-32 CHEMBL614585	IC50	4.76	4.76	17350.0	1
MCF7 CHEMBL387	IC50	4.58	4.58	26610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	9450.0	nM	5.03	Antiproliferative activity in human HeLa cells assessed as reduction in cell num...	30108756
A549	IC50	=	16810.0	nM	4.77	Antiproliferative activity in human A549 cells assessed as reduction in cell num...	30108756
IMR-32	IC50	=	17350.0	nM	4.76	Antiproliferative activity in human IMR32 cells assessed as reduction in cell nu...	30108756
MCF7	IC50	=	26610.0	nM	4.58	Antiproliferative activity in human MCF7 cells assessed as reduction in cell num...	30108756

PubMed	DOI	Target Context	# Activities
30108756	10.1039/C6MD00606J	HeLa	1
30108756	10.1039/C6MD00606J	A549	1
30108756	10.1039/C6MD00606J	MCF7	1
30108756	10.1039/C6MD00606J	IMR-32	1

Data from ChEMBL 36 via Core Engine