Compound Detail

CHEMBL4169037

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CCN1CCN(C(=O)/C=C/C=C/[C@H](O)Cc2ccc(OC)c(OC)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4169037
Phase	Preclinical
Structure Type	MOL
InChI Key	BIZVYZAAPFMSRG-LZAAVVKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.5

MW (Da)

1.88

ALogP

HBA

HBD

62.2

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
IMR-32 CHEMBL614585	IC50	4.97	4.97	10790.0	1
MCF7 CHEMBL387	IC50	4.94	4.94	11510.0	1
HeLa CHEMBL399	IC50	4.93	4.93	11680.0	1
A549 CHEMBL392	IC50	4.8	4.8	15680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
IMR-32	IC50	=	10790.0	nM	4.97	Antiproliferative activity in human IMR32 cells assessed as reduction in cell nu...	30108756
MCF7	IC50	=	11510.0	nM	4.94	Antiproliferative activity in human MCF7 cells assessed as reduction in cell num...	30108756
HeLa	IC50	=	11680.0	nM	4.93	Antiproliferative activity in human HeLa cells assessed as reduction in cell num...	30108756
A549	IC50	=	15680.0	nM	4.8	Antiproliferative activity in human A549 cells assessed as reduction in cell num...	30108756

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

Data from ChEMBL 36 via Core Engine