Compound Detail

CHEMBL542045

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Cl.O=C(/C=C/c1ccccc1)c1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL542045
Phase	Preclinical
Structure Type	MOL
InChI Key	LDMFYZJUNMMKFU-UHDJGPCESA-N
Parent Compound	CHEMBL1191009
Active Moiety	CHEMBL1191009

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.5

MW (Da)

2.95

ALogP

HBA

HBD

62.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homo sapiens CHEMBL372	IC50	5.21	4.985	6110.0	2
P388 CHEMBL389	IC50	4.99	4.99	10300.0	1
Tumor Cell line CHEMBL613974	IC50	4.84	4.84	14500.0	1
L1210 CHEMBL386	IC50	4.8	4.8	15700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homo sapiens	IC50	=	6110.0	nM	5.21	Concentration required to inhibit 50% growth of Human CEM T-lymphocytes cells	9544201
P388	IC50	=	10300.0	nM	4.99	Inhibition of proliferation of murine P388 cells	9544201
Tumor Cell line	IC50	=	14500.0	nM	4.84	Evaluation for cytotoxicity to human tumor cell lines.	9544201
L1210	IC50	=	15700.0	nM	4.8	Concentration required to inhibit 50% growth of L1210 leukemia cells	9544201
Homo sapiens	IC50	=	17200.0	nM	4.76	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