Compound Detail

CHEMBL516028

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Cl.NCCCCNCCCCNCCCCN1C(=O)c2cccc3cccc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL516028
Phase	Preclinical
Structure Type	MOL
InChI Key	KIGUPOLEBCRDOJ-UHFFFAOYSA-N
Parent Compound	CHEMBL1187709
Active Moiety	CHEMBL1187709

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.6

MW (Da)

2.91

ALogP

HBA

HBD

87.5

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16 CHEMBL381	IC50	6.16	6.16	690.0	1
K562 CHEMBL385	IC50	5.94	5.94	1160.0	1
CHO CHEMBL613853	IC50	5.59	5.59	2580.0	1
Bel-7402 CHEMBL614279	IC50	5.45	5.45	3560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B16	IC50	=	690.0	nM	6.16	Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay	18423800
K562	IC50	=	1160.0	nM	5.94	Cytotoxicity against human K562 cells after 48 hrs by MTT assay	18423800
CHO	IC50	=	2580.0	nM	5.59	Cytotoxicity against CHO cells after 48 hrs by MTT assay	18423800
Bel-7402	IC50	=	3560.0	nM	5.45	Cytotoxicity against human Bel7402 cells after 48 hrs by MTT assay	18423800

PubMed	DOI	Target Context	# Activities
18423800	10.1016/j.ejmech.2008.02.044	B16	19
18423800	10.1016/j.ejmech.2008.02.044	K562	1
18423800	10.1016/j.ejmech.2008.02.044	CHO	1
18423800	10.1016/j.ejmech.2008.02.044	Calf thymus DNA	1
18423800	10.1016/j.ejmech.2008.02.044	Bel-7402	1
18423800	10.1016/j.ejmech.2008.02.044	ADMET	1

Data from ChEMBL 36 via Core Engine