Compound Detail

CHEMBL3403291

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Cc1ccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3403291
Phase	Preclinical
Structure Type	MOL
InChI Key	VOPBRYIKANMRHI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.0

MW (Da)

6.13

ALogP

HBA

HBD

37.0

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.3	7.9333	5.0	3
HepG2 CHEMBL395	IC50	5.64	5.64	2304.0	1
RAW264.7 CHEMBL612557	IC50	5.64	5.64	2304.0	1
PBMC CHEMBL613107	IC50	5.64	5.64	2304.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	5.0	nM	8.3	Antimalarial activity against chloroquine-susceptible Plasmodium falciparum afri...	25801154
Plasmodium falciparum	IC50	=	15.0	nM	7.82	Antimalarial activity against chloroquine-resistant Plasmodium falciparum indoch...	25801154
Plasmodium falciparum	IC50	=	21.0	nM	7.68	Antimalarial activity against multidrug-resistant Plasmodium falciparum thailand...	25801154
RAW264.7	IC50	=	2304.0	nM	5.64	Cytotoxicity against mouse RAW264.7 cells after 48 hrs by MTT assay	25801154
HepG2	IC50	=	2304.0	nM	5.64	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	25801154
PBMC	IC50	=	2304.0	nM	5.64	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