Compound Detail

CHEMBL89204

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NCCCCNCCCCCNCCCCCNCc1c2ccccc2cc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL89204
Phase	Preclinical
Structure Type	MOL
InChI Key	YRGJPXMRYQQWRU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.7

MW (Da)

5.34

ALogP

HBA

HBD

62.1

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.4

Ki 1 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.19	7.19	64.0	1
CHO CHEMBL613853	IC50	5.4	5.4	4000.0	1
L1210 CHEMBL386	IC50	5.37	5.26	4300.0	2
CHO-MG CHEMBL614558	IC50	5.24	5.24	5700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	64.0	nM	7.19	Binding affinity to the mouse polyamine transporter on the L1210 cell surface	12801231
CHO	IC50	=	4000.0	nM	5.4	In vitro cytotoxicity against Chinese hamster ovary (CHO) cells.	12801231
L1210	IC50	=	4300.0	nM	5.37	In vitro cytotoxicity was determined against alpha-difluoromethylornithine treat...	12801231
CHO-MG	IC50	=	5700.0	nM	5.24	In vitro cytotoxicity against Chinese hamster ovary mutant cell line (CHO-MG).	12801231
L1210	IC50	=	7100.0	nM	5.15	In vitro cytotoxicity against L1210 (murine leukemia) cells.	12801231

PubMed	DOI	Target Context	# Activities
12801231	10.1021/jm020598g	L1210	3
12801231	10.1021/jm020598g	Unchecked	1
12801231	10.1021/jm020598g	CHO-MG	1
12801231	10.1021/jm020598g	CHO	1
12801231	10.1021/jm020598g	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine