Compound Detail

CHEMBL2316047

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N=C(NCCN1CCNCC1)c1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2316047
Phase	Preclinical
Structure Type	MOL
InChI Key	SXMXZYNUOOJXPL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.3

MW (Da)

-0.10

ALogP

HBA

HBD

64.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PA-1 CHEMBL614949	IC50	4.71	4.71	19280.0	1
HCT-15 CHEMBL612263	IC50	4.45	4.45	35370.0	1
NCI-H522 CHEMBL614387	IC50	4.45	4.45	35300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PA-1	IC50	=	19280.0	nM	4.71	Cytotoxicity against human PA1 cells after 24 hrs by MTT assay	23202484
HCT-15	IC50	=	35370.0	nM	4.45	Cytotoxicity against human HCT15 cells after 24 hrs by MTT assay	23202484
NCI-H522	IC50	=	35300.0	nM	4.45	Cytotoxicity against human NCI-H522 cells after 24 hrs by MTT assay	23202484

PubMed	DOI	Target Context	# Activities
23202484	10.1016/j.ejmech.2012.10.046	HepG2	2
23202484	10.1016/j.ejmech.2012.10.046	PA-1	2
23202484	10.1016/j.ejmech.2012.10.046	HCT-15	2
23202484	10.1016/j.ejmech.2012.10.046	NCI-H522	2
23202484	10.1016/j.ejmech.2012.10.046	T47D	2
23202484	10.1016/j.ejmech.2012.10.046	COS-1	1
23202484	10.1016/j.ejmech.2012.10.046	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine