Compound Detail

CHEMBL546799

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O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL546799
Phase	Preclinical
Structure Type	MOL
InChI Key	WJUOPSPFQSXVSK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

727.0

MW (Da)

5.87

ALogP

HBA

HBD

97.0

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.22

EC50 2 meas. best 6.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.22	6.072	60.0	5
Plasmodium falciparum CHEMBL364	IC50	6.58	6.56	263.8	2
Plasmodium falciparum CHEMBL364	EC50	6.19	6.11	646.0	2
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.55	5.55	2843.1	1
Leishmania infantum CHEMBL612848	IC50	5.39	5.39	4057.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.39	5.39	4057.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.6	4.6	25106.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	60.0	nM	7.22	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	77.0	nM	7.11	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	IC50	=	263.8	nM	6.58	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	IC50	=	287.65	nM	6.54	MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen...	-
Plasmodium falciparum	EC50	=	646.0	nM	6.19	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	EC50	=	928.0	nM	6.03	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Unchecked	IC50	=	1174.9	nM	5.93	MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::...	-
Trypanosoma brucei rhodesiense	IC50	=	2843.1	nM	5.55	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Leishmania infantum	IC50	=	4056.99	nM	5.39	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma brucei brucei	IC50	=	4056.99	nM	5.39	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Unchecked	IC50	=	5300.0	nM	5.28	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	15210.0	nM	4.82	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	25106.69	nM	4.6	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas 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
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL2028040	Plasmodium falciparum	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3301555	Plasmodium falciparum	2
31284086	10.1016/j.ejmech.2019.06.062	Rhodesain	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
31284086	10.1016/j.ejmech.2019.06.062	Cruzipain	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	MRC5	1

Data from ChEMBL 36 via Core Engine