Compound Detail

CHEMBL2042821

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CN(C)CCCNc1nc(N/N=C/c2ccc(F)cc2Cl)nc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2042821
Phase	Preclinical
Structure Type	MOL
InChI Key	YBIFUSJTMGFDLB-ZMOGYAJESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.9

MW (Da)

4.23

ALogP

HBA

HBD

65.4

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	6.17	6.17	670.0	1
HT-29 CHEMBL384	IC50	5.94	5.94	1150.0	1
SGC-7901 CHEMBL614909	IC50	5.78	5.78	1660.0	1
NCI-H460 CHEMBL396	IC50	5.75	5.75	1800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	670.0	nM	6.17	Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay	22727449
HT-29	IC50	=	1150.0	nM	5.94	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	22727449
SGC-7901	IC50	=	1660.0	nM	5.78	Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay	22727449
NCI-H460	IC50	=	1800.0	nM	5.75	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