Compound Detail

CHEMBL3216421

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Cl.Cl.Cl.Cl.NCCCCNCc1ccc(N(CCCl)CCCl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3216421
Phase	Preclinical
Structure Type	MOL
InChI Key	YDHUXAQMELCVMP-UHFFFAOYSA-N
Parent Compound	CHEMBL1195847
Active Moiety	CHEMBL1195847

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.3

MW (Da)

2.80

ALogP

HBA

HBD

41.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.66

Ki 1 meas. best 4.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	5.66	5.625	2180.0	2
CHO-MG CHEMBL614558	IC50	4.77	4.77	17100.0	1
CHO CHEMBL613853	IC50	4.54	4.54	28500.0	1
Unchecked CHEMBL612545	Ki	4.12	4.12	75000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	2180.0	nM	5.66	Cytotoxicity against mouse L1210 cells after 48 hrs	18281932
L1210	IC50	=	2590.0	nM	5.59	Cytotoxicity against mouse L1210 cells after 24 hrs in presence of spermidine	18281932
CHO-MG	IC50	=	17100.0	nM	4.77	Cytotoxicity against PAT deficient CHO-MG cells after 48 hrs	18281932
CHO	IC50	=	28500.0	nM	4.54	Cytotoxicity against PAT active CHO cells after 48 hrs	18281932
Unchecked	Ki	=	75000.0	nM	4.12	Inhibition of [3H]spermidine uptake at PAT in mouse L1210 cells	18281932

PubMed	DOI	Target Context	# Activities
18281932	10.1021/jm070794t	L1210	3
18281932	10.1021/jm070794t	Unchecked	1
18281932	10.1021/jm070794t	CHO-MG	1
18281932	10.1021/jm070794t	CHO	1
18281932	10.1021/jm070794t	ADMET	1

Data from ChEMBL 36 via Core Engine