Compound Detail

CHEMBL4103941

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(/C=C/c1ccccc1)OCC#CCOC1=C(OCC#CCOC(=O)/C=C/c2ccccc2)C(=O)c2ncccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4103941
Phase	Preclinical
Structure Type	MOL
InChI Key	XMUQAGLFBUWNTE-XPWSMXQVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

587.6

MW (Da)

4.23

ALogP

HBA

HBD

118.1

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.05	7.05	90.0	1
C32 CHEMBL1075401	IC50	6.96	6.96	110.0	1
SNB-19 CHEMBL614164	IC50	5.44	5.44	3660.0	1
HFF-1 CHEMBL4296427	IC50	4.79	4.79	16180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	90.0	nM	7.05	Cytotoxicity against human MCF7 cells harboring high levels of NQO1 after 72 hrs...	28006669
C32	IC50	=	110.0	nM	6.96	Cytotoxicity against human C32 cells harboring low levels of NQO1 after 72 hrs b...	28006669
SNB-19	IC50	=	3660.0	nM	5.44	Cytotoxicity against human SNB19 cells harboring undetectable levels of NQO1 aft...	28006669
HFF-1	IC50	=	16180.0	nM	4.79	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