Compound Detail

CHEMBL2203742

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CN(C(=S)NN=C(c1ccccn1)c1ccccn1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2203742
Phase	Preclinical
Structure Type	MOL
InChI Key	XTRLGFDFFXTJRS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.4

MW (Da)

3.24

ALogP

HBA

HBD

53.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.21

IC50 1 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-N-MC CHEMBL614163	IC50	8.22	8.22	6.0	1
Plasmodium falciparum CHEMBL364	EC50	8.21	8.075	6.2	4

Parameter	Value	Units	Species
Cmax	5419.48	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-N-MC	IC50	=	6.0	nM	8.22	Antiproliferative activity at human SK-N-MC cells after 72 hrs by MTT assay	22861499
Plasmodium falciparum	EC50	=	6.2	nM	8.21	Antimalarial activity against multidrug resistant Plasmodium falciparum W2 after...	33131885
Plasmodium falciparum	EC50	=	6.9	nM	8.16	Antimalarial activity against multidrug resistant Plasmodium falciparum MRA1239 ...	33131885
Plasmodium falciparum	EC50	=	9.1	nM	8.04	Antimalarial activity against multidrug resistant Plasmodium falciparum MRA1240 ...	33131885
Plasmodium falciparum	EC50	=	13.0	nM	7.89	Antimalarial activity against multidrug resistant Plasmodium falciparum TM90-C2B...	33131885

PubMed	DOI	Target Context	# Activities
33131885	10.1016/j.ejmech.2020.112955	Plasmodium falciparum	4
33131885	10.1016/j.ejmech.2020.112955	ADMET	2
22861499	10.1021/jm300768u	SK-N-MC	1
33131885	10.1016/j.ejmech.2020.112955	Plasmodium berghei	1

Data from ChEMBL 36 via Core Engine