Compound Detail

CHEMBL544313

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Cl.NCCCCNCCCNCc1c2ccccc2cc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL544313
Phase	Preclinical
Structure Type	MOL
InChI Key	PVRORRKRARJRNG-UHFFFAOYSA-N
Parent Compound	CHEMBL328320
Active Moiety	CHEMBL328320

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.5

MW (Da)

3.80

ALogP

HBA

HBD

50.1

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.52

Ki 1 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	6.52	6.34	300.0	2
Unchecked CHEMBL612545	Ki	5.6	5.6	2500.0	1
CHO CHEMBL613853	IC50	5.6	5.6	2500.0	1
CHO-MG CHEMBL614558	IC50	5.06	5.06	8800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	300.0	nM	6.52	Cytotoxicity was determined against alpha-difluoromethylornithine (DFMO) treated...	12801230
L1210	IC50	=	700.0	nM	6.16	In vitro cytotoxicity against L1210 (murine leukemia) cells.	12801230
CHO	IC50	=	2500.0	nM	5.6	Cytotoxicity was determined against Chinese hamster ovary (CHO) cells	12801230
Unchecked	Ki	=	2500.0	nM	5.6	Binding affinity towards polyamine transporter on the L1210 cell surface	12801230
CHO-MG	IC50	=	8800.0	nM	5.06	Cytotoxicity was determined against Chinese hamster ovary mutant cell line(CHO-M...	12801230

PubMed	DOI	Target Context	# Activities
12801230	10.1021/jm030028w	L1210	2
12801230	10.1021/jm030028w	NON-PROTEIN TARGET	2
12801230	10.1021/jm030028w	Unchecked	1
12801230	10.1021/jm030028w	CHO-MG	1
12801230	10.1021/jm030028w	CHO	1

Data from ChEMBL 36 via Core Engine