Compound Detail

CHEMBL258803

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CNCCCCNCCCCNCc1c2ccccc2cc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL258803
Phase	Preclinical
Structure Type	MOL
InChI Key	VKTXIPVKGKSWHU-UHFFFAOYSA-N

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 5 meas. best 6.4

Ki 1 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	6.4	6.4	400.0	1
CHO CHEMBL613853	IC50	5.31	5.31	4900.0	2
Unchecked CHEMBL612545	Ki	5.09	5.09	8200.0	1
CHO-MG CHEMBL614558	IC50	4.25	4.235	56200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	400.0	nM	6.4	Cytotoxicity against mouse L1210 cells after 48 hrs by trypan blue staining meth...	18363351
CHO	IC50	=	4900.0	nM	5.31	Cytotoxicity against CHO cells after 48 hrs by trypan blue staining method	18363351
CHO	IC50	=	4900.0	nM	5.31	Cytotoxicity against CHO cells in absence of serum amine oxidase inhibitor amino...	18363351
Unchecked	Ki	=	8200.0	nM	5.09	Inhibition of [14C]SPD uptake at polyamine transporter in mouse L1210 cells	18363351
CHO-MG	IC50	=	56200.0	nM	4.25	Cytotoxicity against polyamine transporter deficient CHO-MG cells in absence of ...	18363351
CHO-MG	IC50	=	60000.0	nM	4.22	Cytotoxicity against polyamine transporter deficient CHO-MG cells after 48 hrs b...	18363351

PubMed	DOI	Target Context	# Activities
18363351	10.1021/jm701341k	CHO-MG	4
18363351	10.1021/jm701341k	CHO	2
18363351	10.1021/jm701341k	L1210	1
18363351	10.1021/jm701341k	Unchecked	1

Data from ChEMBL 36 via Core Engine