Compound Detail

CHEMBL33916

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CCCNCCCCNCCCCNCCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL33916
Phase	Preclinical
Structure Type	MOL
InChI Key	LNGTXRVVYQFTIC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

243.4

MW (Da)

2.14

ALogP

HBA

HBD

36.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.22

Ki 2 meas. best 4.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	5.22	5.22	6000.0	2
Unchecked CHEMBL612545	Ki	4.17	4.17	67000.0	1
Molecular identity unknown CHEMBL612546	Ki	4.17	4.17	67000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	6000.0	nM	5.22	In vitro cytotoxicity against L1210 (murine leukemia) cells.	12801230
L1210	IC50	=	6000.0	nM	5.22	Growth inhibitory activity against L1210 cells (96h)	9154970
Unchecked	Ki	=	67000.0	nM	4.17	Binding affinity towards polyamine transporter on the L1210 cell surface	12801230
Molecular identity unknown	Ki	=	67000.0	nM	4.17	Binding affinity values for polyamine transporter was determined	9154970

PubMed	DOI	Target Context	# Activities
9154970	10.1021/jm960849j	L1210	9
12801230	10.1021/jm030028w	L1210	1
12801230	10.1021/jm030028w	Unchecked	1
9154970	10.1021/jm960849j	Molecular identity unknown	1
9154970	10.1021/jm960849j	Unchecked	1
9154970	10.1021/jm960849j	S-adenosylmethionine decarboxylase proenzyme 1	1
9154970	10.1021/jm960849j	Spermidine/spermine N(1)-acetyltransferase (SAT)	1

Data from ChEMBL 36 via Core Engine