Compound Detail

CHEMBL4100681

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O=C1C(Cl)=C(OCC#Cc2ccccc2)C(=O)c2ncccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4100681
Phase	Preclinical
Structure Type	MOL
InChI Key	JHDQMLKHISLLPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.7

MW (Da)

2.98

ALogP

HBA

HBD

56.3

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.6	6.6	250.0	1
C32 CHEMBL1075401	IC50	5.86	5.86	1390.0	1
HFF-1 CHEMBL4296427	IC50	5.77	5.77	1700.0	1
SNB-19 CHEMBL614164	IC50	5.51	5.51	3070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	250.0	nM	6.6	Cytotoxicity against human MCF7 cells harboring high levels of NQO1 after 72 hrs...	28006669
C32	IC50	=	1390.0	nM	5.86	Cytotoxicity against human C32 cells harboring low levels of NQO1 after 72 hrs b...	28006669
HFF-1	IC50	=	1700.0	nM	5.77	Cytotoxicity against HFF1 after 72 hrs by WST1 assay	28006669
SNB-19	IC50	=	3070.0	nM	5.51	Cytotoxicity against human SNB19 cells harboring undetectable levels of NQO1 aft...	28006669

PubMed	DOI	Target Context	# Activities
28006669	10.1016/j.ejmech.2016.12.031	Unchecked	3
28006669	10.1016/j.ejmech.2016.12.031	C32	1
28006669	10.1016/j.ejmech.2016.12.031	SNB-19	1
28006669	10.1016/j.ejmech.2016.12.031	MDA-MB-231	1
28006669	10.1016/j.ejmech.2016.12.031	MCF7	1
28006669	10.1016/j.ejmech.2016.12.031	HFF-1	1

Data from ChEMBL 36 via Core Engine