Compound Detail

CHEMBL537852

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Cl.Cl.Cl.c1ccc2c(CNCCCCNCCCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL537852
Phase	Preclinical
Structure Type	MOL
InChI Key	NPTWJTHWPKNHKO-UHFFFAOYSA-N
Parent Compound	CHEMBL258876
Active Moiety	CHEMBL258876

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

539.8

MW (Da)

8.33

ALogP

HBA

HBD

36.1

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.96

Ki 1 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.96	5.96	1100.0	1
CHO-MG CHEMBL614558	IC50	5.92	5.92	1200.0	1
L1210 CHEMBL386	IC50	5.82	5.82	1500.0	1
L1210 CHEMBL386	Ki	5.37	5.37	4300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1100.0	nM	5.96	Inhibitory concentration was measured against chinese hamster ovary (CHO) cell l...	15537360
CHO-MG	IC50	=	1200.0	nM	5.92	Inhibitory concentration was measured against chinese hamster ovary (CHO-MG) cel...	15537360
L1210	IC50	=	1500.0	nM	5.82	Inhibitory concentration was measured against murine L1210 cancer cell line	15537360
L1210	Ki	=	4300.0	nM	5.37	Inhibitory activity measured against [14C]spermidine uptake in murine L1210 canc...	15537360

PubMed	DOI	Target Context	# Activities
15537360	10.1021/jm0497040	L1210	2
15537360	10.1021/jm0497040	CHO-MG	2
15537360	10.1021/jm0497040	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine