Compound Detail

CHEMBL338521

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COC1=CC(=O)c2c(c(COC(N)=O)c3n2CCC3)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL338521
Phase	Preclinical
Structure Type	MOL
InChI Key	KVOOHMVRDVSQCB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

290.3

MW (Da)

0.94

ALogP

HBA

HBD

100.6

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
V79 CHEMBL614074	IC50	7.0	6.11	100.0	2
NCI-H460 CHEMBL396	IC50	5.27	5.27	5400.0	1
NCI-H596 CHEMBL612256	IC50	5.19	5.19	6480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
V79	IC50	=	100.0	nM	7.0	Inhibitory concentration required to kill 50% of the cells was evaluated under a...	7966141
NCI-H460	IC50	=	5400.0	nM	5.27	Cytotoxicity was measured on non-small cell lung cancer(NSCLC) in H460 cell line...	9822546
V79	IC50	=	6000.0	nM	5.22	Inhibitory concentration required to kill 50% of the cells was evaluated under a...	7966141
NCI-H596	IC50	=	6480.0	nM	5.19	Cytotoxicity was measured on non-small cell lung cancer(NSCLC) in H596 cell line...	9822546

PubMed	DOI	Target Context	# Activities
7966141	10.1021/jm00048a019	V79	3
9822546	10.1021/jm980328r	NAD(P)H dehydrogenase [quinone] 1	2
9822546	10.1021/jm980328r	NCI-H460	1
9822546	10.1021/jm980328r	NCI-H596	1
9822546	10.1021/jm980328r	Unchecked	1

Data from ChEMBL 36 via Core Engine