Compound Detail

CHEMBL545130

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Cc1ccc(/C=C/C(=O)c2cc(CN(C)C)c(O)c(CN(C)C)c2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL545130
Phase	Preclinical
Structure Type	MOL
InChI Key	IONJWOMVBALLMB-ASTDGNLGSA-N
Parent Compound	CHEMBL1193681
Active Moiety	CHEMBL1193681

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.5

MW (Da)

3.72

ALogP

HBA

HBD

43.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tumor Cell line CHEMBL613974	IC50	4.75	4.75	17800.0	1
P388 CHEMBL389	IC50	4.51	4.51	30800.0	1
Homo sapiens CHEMBL372	IC50	4.45	4.425	35200.0	2
L1210 CHEMBL386	IC50	4.4	4.4	40100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tumor Cell line	IC50	=	17800.0	nM	4.75	Evaluation for cytotoxicity to human tumor cell lines.	9544201
P388	IC50	=	30800.0	nM	4.51	Inhibition of proliferation of murine P388 cells	9544201
Homo sapiens	IC50	=	35200.0	nM	4.45	Concentration required to inhibit 50% growth of Human CEM T-lymphocytes cells	9544201
L1210	IC50	=	40100.0	nM	4.4	Concentration required to inhibit 50% growth of L1210 leukemia cells	9544201
Homo sapiens	IC50	=	40200.0	nM	4.4	Concentration required to inhibit 50% growth of human Molt 4/C8 T-lymphocyte cel...	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