Compound Detail

CHEMBL349474

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COc1nccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL349474
Phase	Preclinical
Structure Type	MOL
InChI Key	BMVMUOUUDXCOSU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

2.63

ALogP

HBA

HBD

80.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H69 CHEMBL614805	IC50	8.92	8.3	1.2	2
Lewis lung carcinoma cell line CHEMBL614088	IC50	8.62	8.62	2.4	1
P388 CHEMBL389	IC50	7.85	7.85	14.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.77	7.77	17.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H69	IC50	=	1.2	nM	8.92	Inhibitory activity against drug resistant H69/LX4 line overexpressing P-glycopr...	11806725
Lewis lung carcinoma cell line	IC50	=	2.4	nM	8.62	Inhibitory concentration to reduce cell number to 50% in a panel of cultured, mu...	11806725
P388	IC50	=	14.0	nM	7.85	Inhibitory activity against murine P388 leukemia (P388) cells.	11806725
NON-PROTEIN TARGET	IC50	=	17.0	nM	7.77	Inhibitory concentration to reduce cell number to 50% in a panel of cultured, wi...	11806725
NCI-H69	IC50	=	21.0	nM	7.68	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