Compound Detail

CHEMBL4085063

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C#CCCOC1=C(OCCC#C)C(=O)c2ncccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4085063
Phase	Preclinical
Structure Type	MOL
InChI Key	MGDDFNBJNRWGCX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.3

MW (Da)

1.75

ALogP

HBA

HBD

65.5

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C32 CHEMBL1075401	IC50	6.57	6.57	270.0	1
MCF7 CHEMBL387	IC50	5.89	5.89	1280.0	1
MDA-MB-231 CHEMBL400	IC50	4.99	4.99	10240.0	1
HFF-1 CHEMBL4296427	IC50	4.68	4.68	21010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C32	IC50	=	270.0	nM	6.57	Cytotoxicity against human C32 cells harboring low levels of NQO1 after 72 hrs b...	28006669
MCF7	IC50	=	1280.0	nM	5.89	Cytotoxicity against human MCF7 cells harboring high levels of NQO1 after 72 hrs...	28006669
MDA-MB-231	IC50	=	10240.0	nM	4.99	Cytotoxicity against human MDA-MB-231 cells harboring undetectable levels of NQO...	28006669
HFF-1	IC50	=	21010.0	nM	4.68	Cytotoxicity against HFF1 after 72 hrs by WST1 assay	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