Compound Detail

CHEMBL162739

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CN(C)CCNC(=O)c1cccc2nc3ccc4cnn(C)c4c3nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL162739
Phase	Preclinical
Structure Type	MOL
InChI Key	OKRIKDYVMDGFJU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

348.4

MW (Da)

1.96

ALogP

HBA

HBD

75.9

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H69 CHEMBL614805	IC50	9.04	8.0	0.9	2
Lewis lung carcinoma cell line CHEMBL614088	IC50	8.23	8.23	5.9	1
P388 CHEMBL389	IC50	8.08	8.08	8.4	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.36	7.36	44.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H69	IC50	=	0.92	nM	9.04	Inhibitory activity against drug resistant H69/LX4 line overexpressing P-glycopr...	11806725
Lewis lung carcinoma cell line	IC50	=	5.9	nM	8.23	Inhibitory concentration to reduce cell number to 50% in a panel of cultured, mu...	11806725
P388	IC50	=	8.4	nM	8.08	Inhibitory activity against murine P388 leukemia (P388) cells.	11806725
NON-PROTEIN TARGET	IC50	=	44.0	nM	7.36	Inhibitory concentration to reduce cell number to 50% in a panel of cultured, wi...	11806725
NCI-H69	IC50	=	109.0	nM	6.96	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