Compound Detail

CHEMBL2403112

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CNCCCCNCCCCNCc1c2ccccc2cc2ccccc12.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2403112
Phase	Preclinical
Structure Type	MOL
InChI Key	NSJLXHSFKAVLSC-UHFFFAOYSA-N
Parent Compound	CHEMBL258803
Active Moiety	CHEMBL258803

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.6

MW (Da)

4.45

ALogP

HBA

HBD

36.1

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.35	5.86	450.0	3
ADMET CHEMBL612558	IC50	6.21	6.21	620.0	1
CHO-MG CHEMBL614558	IC50	4.97	4.96	10700.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	450.0	nM	6.35	Induction of polyamine transport system-mediated compound uptake in human MALME-...	23841465
ADMET	IC50	=	620.0	nM	6.21	Cytotoxicity against human MALME-3 cells after 96 hrs by MTS assay in presence o...	23841465
Unchecked	IC50	=	2100.0	nM	5.68	Induction of polyamine transport system-mediated compound uptake in CHO cells af...	23841465
Unchecked	IC50	=	2800.0	nM	5.55	Induction of polyamine transport system-mediated compound uptake in CHO cells af...	23841465
CHO-MG	IC50	=	10700.0	nM	4.97	Cytotoxicity against polyamine transport system-deficient CHO-MG cells after 48 ...	23841465
CHO-MG	IC50	=	11300.0	nM	4.95	Cytotoxicity against polyamine transport system-deficient CHO-MG cells after 48 ...	23841465

PubMed	DOI	Target Context	# Activities
23841465	10.1021/jm400496a	ADMET	4
23841465	10.1021/jm400496a	Unchecked	4
23841465	10.1021/jm400496a	CHO-MG	2
23841465	10.1021/jm400496a	Malme-3M	1

Data from ChEMBL 36 via Core Engine