Compound Detail

CHEMBL2042934

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C(=N/Nc1nc(NCCCN2CCOCC2)c2ccccc2n1)\c1nccn1Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2042934
Phase	Preclinical
Structure Type	MOL
InChI Key	DQEYXIUVJLJZQV-VUTHCHCSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.6

MW (Da)

3.45

ALogP

HBA

HBD

92.5

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.55	5.55	2840.0	1
SGC-7901 CHEMBL614909	IC50	5.4	5.4	3960.0	1
NCI-H460 CHEMBL396	IC50	5.39	5.39	4030.0	1
HepG2 CHEMBL395	IC50	5.32	5.32	4800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	2840.0	nM	5.55	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	22727449
SGC-7901	IC50	=	3960.0	nM	5.4	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	22727449
NCI-H460	IC50	=	4030.0	nM	5.39	Cytotoxicity against human H460 cells after 72 hrs by MTT assay	22727449
HepG2	IC50	=	4800.0	nM	5.32	Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay	22727449

PubMed	DOI	Target Context	# Activities
22727449	10.1016/j.ejmech.2012.05.039	NCI-H460	1
22727449	10.1016/j.ejmech.2012.05.039	HT-29	1
22727449	10.1016/j.ejmech.2012.05.039	HepG2	1
22727449	10.1016/j.ejmech.2012.05.039	SGC-7901	1

Data from ChEMBL 36 via Core Engine