Compound Detail

CHEMBL524973

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OC1=C2C(=Nc3ccccc3SC2c2ccccc2)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL524973
Phase	Preclinical
Structure Type	MOL
InChI Key	JCQXDZORMHGERU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

341.4

MW (Da)

5.94

ALogP

HBA

HBD

32.6

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H15NOS
MW	341.44
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.22

Activity Summary

IC50 13 meas. best 7.03

EC50 3 meas. best 7.33

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	7.33	6.7767	46.7	3
Plasmodium yoelii CHEMBL612889	IC50	7.03	7.03	93.7	1
Unchecked CHEMBL612545	IC50	7.0	6.34	100.0	4
Plasmodium falciparum CHEMBL364	IC50	6.47	5.98	336.7	2
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.45	5.45	3563.6	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.38	5.38	4148.6	1
Plasmodium berghei CHEMBL612653	IC50	4.89	4.89	12845.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.86	4.86	13928.8	1
MRC5 CHEMBL614181	IC50	4.8	4.8	15667.4	1
Leishmania infantum CHEMBL612848	IC50	4.79	4.79	16227.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	46.7	nM	7.33	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium yoelii	IC50	=	93.7	nM	7.03	NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ...	22096101
Unchecked	IC50	=	100.0	nM	7.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	100.0	nM	7.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	EC50	=	112.2	nM	6.95	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	IC50	=	336.72	nM	6.47	MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite...	-
Unchecked	IC50	=	500.0	nM	6.3	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	EC50	=	890.0	nM	6.05	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	IC50	=	3241.0	nM	5.49	MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f...	-
Trypanosoma brucei rhodesiense	IC50	=	3563.59	nM	5.45	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei brucei	IC50	=	4148.62	nM	5.38	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Unchecked	IC50	=	8770.0	nM	5.06	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium berghei	IC50	=	12845.0	nM	4.89	MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before...	-
Trypanosoma cruzi	IC50	=	13928.81	nM	4.86	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
MRC5	IC50	=	15667.43	nM	4.8	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-
Leishmania infantum	IC50	=	16227.94	nM	4.79	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301486	Unchecked	8
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
-	10.6019/CHEMBL3301472	NON-PROTEIN TARGET	6
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL3301451	Plasmodium falciparum	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
22096101	10.1126/science.1211936	Plasmodium yoelii	3
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL3301451	Plasmodium berghei	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
-	10.6019/CHEMBL2028040	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL2028040	MRC5	1

Data from ChEMBL 36 via Core Engine