Compound Detail

CHEMBL557588

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CN(C)Cc1cc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc(CN(C)C)c1O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL557588
Phase	Preclinical
Structure Type	MOL
InChI Key	LZAQNSVEDXSINX-HRNDJLQDSA-N
Parent Compound	CHEMBL1196604
Active Moiety	CHEMBL1196604

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.3

MW (Da)

4.72

ALogP

HBA

HBD

43.8

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	5.42	5.42	3830.0	1
Homo sapiens CHEMBL372	IC50	5.36	5.315	4330.0	2
P388 CHEMBL389	IC50	5.23	5.23	5920.0	1
Tumor Cell line CHEMBL613974	IC50	5.23	5.23	5880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	3830.0	nM	5.42	Concentration required to inhibit 50% growth of L1210 leukemia cells	9544201
Homo sapiens	IC50	=	4330.0	nM	5.36	Concentration required to inhibit 50% growth of Human CEM T-lymphocytes cells	9544201
Homo sapiens	IC50	=	5380.0	nM	5.27	Concentration required to inhibit 50% growth of human Molt 4/C8 T-lymphocyte cel...	9544201
P388	IC50	=	5920.0	nM	5.23	Inhibition of proliferation of murine P388 cells	9544201
Tumor Cell line	IC50	=	5880.0	nM	5.23	Evaluation for cytotoxicity to human tumor cell lines.	9544201

PubMed	DOI	Target Context	# Activities
9544201	10.1021/jm970432t	Homo sapiens	2
9544201	10.1021/jm970432t	P388	1
9544201	10.1021/jm970432t	L1210	1
9544201	10.1021/jm970432t	Tumor Cell line	1

Data from ChEMBL 36 via Core Engine