Compound Detail

CHEMBL4161285

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COc1ccc(C[C@@H](O)/C=C/C=C/C(=O)N2CCN(c3ncccn3)CC2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4161285
Phase	Preclinical
Structure Type	MOL
InChI Key	HJFSHTXJLNZZRC-PCNNINSXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

1.86

ALogP

HBA

HBD

88.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.0	5.0	9920.0	1
IMR-32 CHEMBL614585	IC50	4.97	4.97	10790.0	1
HeLa CHEMBL399	IC50	4.9	4.9	12610.0	1
MCF7 CHEMBL387	IC50	4.83	4.83	14660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	9920.0	nM	5.0	Antiproliferative activity in human A549 cells assessed as reduction in cell num...	30108756
IMR-32	IC50	=	10790.0	nM	4.97	Antiproliferative activity in human IMR32 cells assessed as reduction in cell nu...	30108756
HeLa	IC50	=	12610.0	nM	4.9	Antiproliferative activity in human HeLa cells assessed as reduction in cell num...	30108756
MCF7	IC50	=	14660.0	nM	4.83	Antiproliferative activity in human MCF7 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