Compound Detail

CHEMBL3401707

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Cl.NCCCNc1nccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3401707
Phase	Preclinical
Structure Type	MOL
InChI Key	RBEIMVGYXMDOBZ-UHFFFAOYSA-N
Parent Compound	CHEMBL3547065
Active Moiety	CHEMBL3547065

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.0

MW (Da)

4.37

ALogP

HBA

HBD

100.8

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.64	6.52	228.0	3
HepG2 CHEMBL395	IC50	4.88	4.88	13242.0	1
RAW264.7 CHEMBL612557	IC50	4.88	4.88	13242.0	1
PBMC CHEMBL613107	IC50	4.88	4.88	13242.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	228.0	nM	6.64	Antimalarial activity against chloroquine-resistant Plasmodium falciparum indoch...	25801154
Plasmodium falciparum	IC50	=	261.0	nM	6.58	Antimalarial activity against chloroquine-susceptible Plasmodium falciparum afri...	25801154
Plasmodium falciparum	IC50	=	456.0	nM	6.34	Antimalarial activity against multidrug-resistant Plasmodium falciparum thailand...	25801154
RAW264.7	IC50	=	13242.0	nM	4.88	Cytotoxicity against mouse RAW264.7 cells after 48 hrs by MTT assay	25801154
HepG2	IC50	=	13242.0	nM	4.88	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	25801154
PBMC	IC50	=	13242.0	nM	4.88	Cytotoxicity against human PBMC cells after 48 hrs by MTT assay	25801154

PubMed	DOI	Target Context	# Activities
25801154	10.1016/j.bmc.2015.02.061	Unchecked	9
25801154	10.1016/j.bmc.2015.02.061	Plasmodium falciparum	3
25801154	10.1016/j.bmc.2015.02.061	RAW264.7	1
25801154	10.1016/j.bmc.2015.02.061	HepG2	1
25801154	10.1016/j.bmc.2015.02.061	PBMC	1

Data from ChEMBL 36 via Core Engine