Compound Detail

CHEMBL555176

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CN(C)Cc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(CN(C)C)c1O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL555176
Phase	Preclinical
Structure Type	MOL
InChI Key	OEQCIJWTIMYKPM-HCUGZAAXSA-N
Parent Compound	CHEMBL1195704
Active Moiety	CHEMBL1195704

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.4

MW (Da)

3.32

ALogP

HBA

HBD

86.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homo sapiens CHEMBL372	IC50	5.76	5.54	1750.0	2
L1210 CHEMBL386	IC50	5.06	5.06	8730.0	1
Tumor Cell line CHEMBL613974	IC50	5.05	5.05	8910.0	1
P388 CHEMBL389	IC50	4.75	4.75	17700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homo sapiens	IC50	=	1750.0	nM	5.76	Concentration required to inhibit 50% growth of Human CEM T-lymphocytes cells	9544201
Homo sapiens	IC50	=	4820.0	nM	5.32	Concentration required to inhibit 50% growth of human Molt 4/C8 T-lymphocyte cel...	9544201
L1210	IC50	=	8730.0	nM	5.06	Concentration required to inhibit 50% growth of L1210 leukemia cells	9544201
Tumor Cell line	IC50	=	8910.0	nM	5.05	Evaluation for cytotoxicity to human tumor cell lines.	9544201
P388	IC50	=	17700.0	nM	4.75	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