Compound Detail

CHEMBL91845

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NCCCNCCCCCNCc1c2ccccc2cc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL91845
Phase	Preclinical
Structure Type	MOL
InChI Key	IKVONIJTJQAKTE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.5

MW (Da)

4.19

ALogP

HBA

HBD

50.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.16

Ki 1 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	6.16	6.025	700.0	2
CHO CHEMBL613853	IC50	5.39	5.39	4100.0	1
Unchecked CHEMBL612545	Ki	5.3	5.3	5020.0	1
CHO-MG CHEMBL614558	IC50	5.0	5.0	10100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	700.0	nM	6.16	In vitro cytotoxicity was determined against alpha-difluoromethylornithine treat...	12801231
L1210	IC50	=	1300.0	nM	5.89	In vitro cytotoxicity against L1210 (murine leukemia) cells.	12801231
CHO	IC50	=	4100.0	nM	5.39	In vitro cytotoxicity against Chinese hamster ovary (CHO) cells.	12801231
Unchecked	Ki	=	5020.0	nM	5.3	Binding affinity to the mouse polyamine transporter on the L1210 cell surface	12801231
CHO-MG	IC50	=	10100.0	nM	5.0	In vitro cytotoxicity against Chinese hamster ovary mutant cell line (CHO-MG).	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