Compound Detail

CHEMBL603686

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COc1ccccc1N1C(=N)SC(=Cc2ccc(OCc3ccccc3F)cc2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL603686
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCGSWVONWBMRJF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

5.47

ALogP

HBA

HBD

62.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.09

EC50 4 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	6.38	6.1875	422.0	4
Plasmodium falciparum CHEMBL364	IC50	6.09	6.09	808.9	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.38	5.38	4118.9	1
Unchecked CHEMBL612545	IC50	5.0	4.8225	10000.0	4
Trypanosoma brucei brucei CHEMBL612851	IC50	5.0	5.0	10037.1	1
Trypanosoma cruzi CHEMBL368	IC50	4.79	4.79	16339.6	1
Leishmania infantum CHEMBL612848	IC50	4.59	4.59	25398.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	422.0	nM	6.38	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium falciparum	EC50	=	477.5	nM	6.32	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	IC50	=	808.9	nM	6.09	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	EC50	=	824.0	nM	6.08	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Plasmodium falciparum	EC50	=	1080.0	nM	5.97	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Trypanosoma brucei rhodesiense	IC50	=	4118.88	nM	5.38	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei brucei	IC50	=	10037.11	nM	5.0	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Unchecked	IC50	=	10000.0	nM	5.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	16339.62	nM	4.79	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	16130.0	nM	4.79	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	17140.0	nM	4.77	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	18640.0	nM	4.73	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Leishmania infantum	IC50	=	25398.42	nM	4.59	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-

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
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2028040	Plasmodium falciparum	3
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
18579783	10.1073/pnas.0802982105	Unchecked	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL2028040	MRC5	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1

Data from ChEMBL 36 via Core Engine