Compound Detail

CHEMBL2042935

Enter ChEMBL ID:

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

Cc1ccc(Cn2ccnc2/C=N/Nc2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2042935
Phase	Preclinical
Structure Type	MOL
InChI Key	SLWFPNQNCLLTRV-NDZAJKAJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

3.76

ALogP

HBA

HBD

92.5

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SGC-7901 CHEMBL614909	IC50	5.52	5.52	3020.0	1
HT-29 CHEMBL384	IC50	5.5	5.5	3160.0	1
HepG2 CHEMBL395	IC50	5.5	5.5	3190.0	1
NCI-H460 CHEMBL396	IC50	5.42	5.42	3760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SGC-7901	IC50	=	3020.0	nM	5.52	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	22727449
HT-29	IC50	=	3160.0	nM	5.5	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	22727449
HepG2	IC50	=	3190.0	nM	5.5	Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay	22727449
NCI-H460	IC50	=	3760.0	nM	5.42	Cytotoxicity against human H460 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