Compound Detail

CHEMBL536727

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Cl.Cl.Cl.NCCCNCCCNCc1c2ccccc2cc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL536727
Phase	Preclinical
Structure Type	MOL
InChI Key	KOEPRIHPAKCYMY-UHFFFAOYSA-N
Parent Compound	CHEMBL89918
Active Moiety	CHEMBL89918

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.5

MW (Da)

3.41

ALogP

HBA

HBD

50.1

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.75

Ki 1 meas. best 4.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	5.75	5.75	1800.0	1
CHO CHEMBL613853	IC50	5.72	5.72	1900.0	1
CHO-MG CHEMBL614558	IC50	5.47	5.47	3400.0	1
L1210 CHEMBL386	Ki	4.48	4.48	33400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	1800.0	nM	5.75	Inhibition of murine L1210 leukemia cell proliferation, high polyamine transport...	15916435
CHO	IC50	=	1900.0	nM	5.72	Inhibition of chinese hamster ovary cell proliferation, high polyamine transport...	15916435
CHO-MG	IC50	=	3400.0	nM	5.47	Inhibition of MGBG-resistant CHO-MG cell proliferation, no polyamine transporter...	15916435
L1210	Ki	=	33400.0	nM	4.48	Affinity for cellular polyamine transporter system as inhibition [14C]spermidine...	15916435

PubMed	DOI	Target Context	# Activities
15916435	10.1021/jm0491288	L1210	2
15916435	10.1021/jm0491288	CHO-MG	2
15916435	10.1021/jm0491288	CHO	1

Data from ChEMBL 36 via Core Engine