Compound Detail

CHEMBL462560

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O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL462560
Phase	Preclinical
Structure Type	MOL
InChI Key	ICIBQROZYPIRAW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.5

MW (Da)

4.26

ALogP

HBA

HBD

62.3

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.37

Ki 1 meas. best 4.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	5.37	5.37	4230.0	1
MCF7 CHEMBL387	IC50	5.29	5.29	5070.0	1
HepG2 CHEMBL395	IC50	5.2	5.2	6360.0	1
DNA CHEMBL3140325	Ki	4.59	4.59	25500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	4230.0	nM	5.37	Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay	17720282
MCF7	IC50	=	5070.0	nM	5.29	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	17720282
HepG2	IC50	=	6360.0	nM	5.2	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	17720282
DNA	Ki	=	25500.0	nM	4.59	Binding affinity to calf thymus DNA at 3 uM by fluorescence spectrophotometric t...	17720282

PubMed	DOI	Target Context	# Activities
17720282	10.1016/j.ejmech.2007.07.004	DNA	1
17720282	10.1016/j.ejmech.2007.07.004	NCI-H460	1
17720282	10.1016/j.ejmech.2007.07.004	HepG2	1
17720282	10.1016/j.ejmech.2007.07.004	MCF7	1

Data from ChEMBL 36 via Core Engine