Compound Detail

CHEMBL162885

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CN(C)CCNC(=O)c1cccc2nc3ccc4cnccc4c3nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL162885
Phase	Preclinical
Structure Type	MOL
InChI Key	IRJVADJSOOEUAI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

2.62

ALogP

HBA

HBD

71.0

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H69 CHEMBL614805	IC50	9.19	8.125	0.6	2
P388 CHEMBL389	IC50	8.25	8.25	5.6	1
Lewis lung carcinoma cell line CHEMBL614088	IC50	8.19	8.19	6.4	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.55	7.55	28.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H69	IC50	=	0.64	nM	9.19	Inhibitory activity against drug resistant H69/LX4 line overexpressing P-glycopr...	11806725
P388	IC50	=	5.6	nM	8.25	Inhibitory activity against murine P388 leukemia (P388) cells.	11806725
Lewis lung carcinoma cell line	IC50	=	6.4	nM	8.19	Inhibitory concentration to reduce cell number to 50% in a panel of cultured, mu...	11806725
NON-PROTEIN TARGET	IC50	=	28.0	nM	7.55	Inhibitory concentration to reduce cell number to 50% in a panel of cultured, wi...	11806725
NCI-H69	IC50	=	88.0	nM	7.06	Inhibitory activity against parental human small cell lung carcinoma cell line (...	11806725

PubMed	DOI	Target Context	# Activities
11806725	10.1021/jm010330+	Unchecked	2
11806725	10.1021/jm010330+	NCI-H69	2
11806725	10.1021/jm010330+	P388	1
11806725	10.1021/jm010330+	Lewis lung carcinoma cell line	1
11806725	10.1021/jm010330+	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine