Compound Detail

CHEMBL2042940

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CN1CCC(Nc2nc(N/N=C/c3nccn3Cc3ccc(F)cc3)nc3ccccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2042940
Phase	Preclinical
Structure Type	MOL
InChI Key	IOFWVSIYELGNEJ-LQKURTRISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.6

MW (Da)

3.97

ALogP

HBA

HBD

83.3

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	6.68	6.68	210.0	1
HT-29 CHEMBL384	IC50	6.19	6.19	650.0	1
SGC-7901 CHEMBL614909	IC50	6.11	6.11	780.0	1
HepG2 CHEMBL395	IC50	6.01	6.01	980.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	210.0	nM	6.68	Cytotoxicity against human H460 cells after 72 hrs by MTT assay	22727449
HT-29	IC50	=	650.0	nM	6.19	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	22727449
SGC-7901	IC50	=	780.0	nM	6.11	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	22727449
HepG2	IC50	=	980.0	nM	6.01	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