Compound Detail

CHEMBL545593

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CN(C)Cc1cc(C(=O)/C=C/c2ccc(Cl)cc2)cc(CN(C)C)c1O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL545593
Phase	Preclinical
Structure Type	MOL
InChI Key	KIYNOZWFXWFNMV-HCUGZAAXSA-N
Parent Compound	CHEMBL1194084
Active Moiety	CHEMBL1194084

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.9

MW (Da)

4.06

ALogP

HBA

HBD

43.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homo sapiens CHEMBL372	IC50	5.19	5.135	6480.0	2
L1210 CHEMBL386	IC50	5.08	5.08	8330.0	1
Tumor Cell line CHEMBL613974	IC50	5.0	5.0	10000.0	1
P388 CHEMBL389	IC50	4.86	4.86	13700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homo sapiens	IC50	=	6480.0	nM	5.19	Concentration required to inhibit 50% growth of Human CEM T-lymphocytes cells	9544201
L1210	IC50	=	8330.0	nM	5.08	Concentration required to inhibit 50% growth of L1210 leukemia cells	9544201
Homo sapiens	IC50	=	8410.0	nM	5.08	Concentration required to inhibit 50% growth of human Molt 4/C8 T-lymphocyte cel...	9544201
Tumor Cell line	IC50	=	10000.0	nM	5.0	Evaluation for cytotoxicity to human tumor cell lines.	9544201
P388	IC50	=	13700.0	nM	4.86	Inhibition of proliferation of murine P388 cells	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