Compound Detail

CHEMBL4469949

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CN(Cc1cccc2ccccc12)Cc1cn(C)c2ccc(CNc3ccc(F)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4469949
Phase	Preclinical
Structure Type	MOL
InChI Key	OUXFEAWFGCEPHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.6

MW (Da)

6.71

ALogP

HBA

HBD

20.2

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
IEC-6 CHEMBL4296440	IC50	6.23	6.23	590.0	1
HeLa CHEMBL399	IC50	6.02	6.02	950.0	1
Jurkat CHEMBL397	IC50	5.43	5.43	3680.0	1
MCF7 CHEMBL387	IC50	5.34	5.34	4550.0	1
PC-3 CHEMBL390	IC50	5.03	5.03	9410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
IEC-6	IC50	=	590.0	nM	6.23	Cytotoxicity against rat IEC-6 cells assessed as reduction in cell viability mea...	30763817
HeLa	IC50	=	950.0	nM	6.02	Antiproliferative activity against human HeLa cells assessed as decrease in cell...	30763817
Jurkat	IC50	=	3680.0	nM	5.43	Antiproliferative activity against human Jurkat T cells assessed as decrease in ...	30763817
MCF7	IC50	=	4550.0	nM	5.34	Antiproliferative activity against human MCF7 cells assessed as decrease in cell...	30763817
PC-3	IC50	=	9410.0	nM	5.03	Antiproliferative activity against human PC3 cells assessed as decrease in cell ...	30763817

PubMed	DOI	Target Context	# Activities
30763817	10.1016/j.ejmech.2019.01.066	Jurkat	1
30763817	10.1016/j.ejmech.2019.01.066	IEC-6	1
30763817	10.1016/j.ejmech.2019.01.066	PC-3	1
30763817	10.1016/j.ejmech.2019.01.066	HeLa	1
30763817	10.1016/j.ejmech.2019.01.066	MCF7	1

Data from ChEMBL 36 via Core Engine