Compound Detail

CHEMBL533598

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COc1ccc(C(=O)NC(c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL533598
Phase	Preclinical
Structure Type	MOL
InChI Key	QVNAHIYRPRUQQY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.8

MW (Da)

6.43

ALogP

HBA

HBD

71.5

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.07

EC50 2 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	6.29	6.285	513.0	2
Unchecked CHEMBL612545	IC50	6.07	5.695	860.0	4
Plasmodium falciparum CHEMBL364	IC50	5.42	5.42	3805.4	1
Trypanosoma cruzi CHEMBL368	IC50	5.41	5.41	3853.7	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.4	5.4	3942.7	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.39	5.39	4086.7	1
Leishmania infantum CHEMBL612848	IC50	5.32	5.32	4756.8	1
MRC5 CHEMBL614181	IC50	5.11	5.11	7785.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	513.0	nM	6.29	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	EC50	=	525.0	nM	6.28	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Unchecked	IC50	=	860.0	nM	6.07	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	1390.0	nM	5.86	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	3050.0	nM	5.52	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	IC50	=	3805.43	nM	5.42	MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen...	-
Trypanosoma cruzi	IC50	=	3853.68	nM	5.41	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Trypanosoma brucei brucei	IC50	=	3942.65	nM	5.4	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Trypanosoma brucei rhodesiense	IC50	=	4086.68	nM	5.39	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Unchecked	IC50	=	4680.0	nM	5.33	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Leishmania infantum	IC50	=	4756.83	nM	5.32	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
MRC5	IC50	=	7785.47	nM	5.11	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
-	10.6019/CHEMBL3301486	Unchecked	7
-	10.6019/CHEMBL3301472	NON-PROTEIN TARGET	6
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2028040	Plasmodium falciparum	3
31284086	10.1016/j.ejmech.2019.06.062	Rhodesain	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3301555	Plasmodium falciparum	2
31284086	10.1016/j.ejmech.2019.06.062	Cruzipain	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	MRC5	1

Data from ChEMBL 36 via Core Engine