Compound Detail

CHEMBL2042927

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(NCCN(C)C)c3ccccc3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2042927
Phase	Preclinical
Structure Type	MOL
InChI Key	JJSWSEZITYTNRN-JVWAILMASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.5

MW (Da)

3.60

ALogP

HBA

HBD

83.3

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.85	5.85	1410.0	1
SGC-7901 CHEMBL614909	IC50	5.56	5.56	2750.0	1
HepG2 CHEMBL395	IC50	5.53	5.53	2980.0	1
NCI-H460 CHEMBL396	IC50	5.38	5.38	4200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	1410.0	nM	5.85	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	22727449
SGC-7901	IC50	=	2750.0	nM	5.56	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	22727449
HepG2	IC50	=	2980.0	nM	5.53	Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay	22727449
NCI-H460	IC50	=	4200.0	nM	5.38	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