Compound Detail

CHEMBL602978

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CCN1C(C)=C(C)S/C1=C\c1ccc2cc(C)ccc2[n+]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL602978
Phase	Preclinical
Structure Type	MOL
InChI Key	RYSFFZHDVWYDQG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.5

MW (Da)

4.59

ALogP

HBA

HBD

7.1

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.77

IC50 2 meas. best 7.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium yoelii CHEMBL612889	IC50	7.95	7.95	11.3	1
Plasmodium falciparum CHEMBL364	EC50	6.77	6.705	169.7	2
Trypanosoma brucei brucei CHEMBL612851	IC50	6.5	6.5	317.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium yoelii	IC50	=	11.27	nM	7.95	NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ...	22096101
Plasmodium falciparum	EC50	=	169.7	nM	6.77	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	EC50	=	227.2	nM	6.64	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Trypanosoma brucei brucei	IC50	=	317.0	nM	6.5	DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro	-

PubMed	DOI	Target Context	# Activities
22096101	10.1126/science.1211936	Plasmodium yoelii	3
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
18579783	10.1073/pnas.0802982105	Unchecked	1
18579783	10.1073/pnas.0802982105	Huh-7	1
-	10.6019/CHEMBL2094269	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL2094269	MRC5	1

Data from ChEMBL 36 via Core Engine